Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89984.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= 89986. 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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01086 SCF Done: E(RB3LYP) = -1795.44342457 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92405 -24.72485 -24.71682 -19.15274 -14.43711 Alpha occ. eigenvalues -- -14.37628 -14.34421 -14.34395 -14.33880 -10.28948 Alpha occ. eigenvalues -- -10.28644 -10.27643 -10.26585 -10.26441 -10.24834 Alpha occ. eigenvalues -- -10.24533 -10.24079 -10.23889 -10.23800 -10.22915 Alpha occ. eigenvalues -- -10.22359 -10.21921 -10.21664 -10.21581 -10.21182 Alpha occ. eigenvalues -- -10.20892 -10.20835 -10.20834 -10.20469 -10.20270 Alpha occ. eigenvalues -- -10.18116 -7.98517 -5.94895 -5.94538 -5.94258 Alpha occ. eigenvalues -- -1.23214 -1.22954 -1.09292 -1.03690 -0.97598 Alpha occ. eigenvalues -- -0.91772 -0.91529 -0.87905 -0.87814 -0.85586 Alpha occ. eigenvalues -- -0.82498 -0.80775 -0.79911 -0.77249 -0.76621 Alpha occ. eigenvalues -- -0.76512 -0.74629 -0.72959 -0.67436 -0.65842 Alpha occ. eigenvalues -- -0.64048 -0.63965 -0.63807 -0.62710 -0.61000 Alpha occ. eigenvalues -- -0.60214 -0.59009 -0.56579 -0.56148 -0.54796 Alpha occ. eigenvalues -- -0.54199 -0.53662 -0.51986 -0.51745 -0.49937 Alpha occ. eigenvalues -- -0.49576 -0.48563 -0.47764 -0.47609 -0.46719 Alpha occ. eigenvalues -- -0.46604 -0.45839 -0.45244 -0.44801 -0.44340 Alpha occ. eigenvalues -- -0.43894 -0.43661 -0.43384 -0.43141 -0.42614 Alpha occ. eigenvalues -- -0.41516 -0.40591 -0.40236 -0.39336 -0.38913 Alpha occ. eigenvalues -- -0.37943 -0.37702 -0.37239 -0.36960 -0.36724 Alpha occ. eigenvalues -- -0.36395 -0.36123 -0.35954 -0.35374 -0.34988 Alpha occ. eigenvalues -- -0.33810 -0.32819 -0.30575 -0.29871 -0.29587 Alpha occ. eigenvalues -- -0.29230 -0.28486 -0.27792 -0.27390 -0.27161 Alpha occ. eigenvalues -- -0.26482 -0.25098 -0.23037 Alpha virt. eigenvalues -- -0.06635 -0.03285 -0.01827 -0.01621 -0.00885 Alpha virt. eigenvalues -- -0.00677 0.00821 0.02769 0.03344 0.03889 Alpha virt. eigenvalues -- 0.07648 0.08188 0.09436 0.10122 0.10324 Alpha virt. eigenvalues -- 0.11925 0.12113 0.12325 0.13144 0.13976 Alpha virt. eigenvalues -- 0.14131 0.14395 0.14664 0.14906 0.15980 Alpha virt. eigenvalues -- 0.16465 0.16773 0.16979 0.17545 0.17600 Alpha virt. eigenvalues -- 0.18137 0.19186 0.19276 0.20134 0.20647 Alpha virt. eigenvalues -- 0.20817 0.21531 0.21957 0.23023 0.23763 Alpha virt. eigenvalues -- 0.24398 0.24740 0.25333 0.26235 0.26891 Alpha virt. eigenvalues -- 0.28364 0.29462 0.29603 0.30317 0.31496 Alpha virt. eigenvalues -- 0.32354 0.32621 0.33736 0.34576 0.35860 Alpha virt. eigenvalues -- 0.36730 0.37395 0.37918 0.39420 0.39609 Alpha virt. eigenvalues -- 0.42195 0.42880 0.43851 0.44098 0.47297 Alpha virt. eigenvalues -- 0.47874 0.48939 0.49193 0.50005 0.50750 Alpha virt. eigenvalues -- 0.51099 0.51578 0.51653 0.52230 0.53315 Alpha virt. eigenvalues -- 0.53414 0.53653 0.53886 0.54117 0.55309 Alpha virt. eigenvalues -- 0.55878 0.56234 0.56323 0.57254 0.57442 Alpha virt. eigenvalues -- 0.57817 0.57980 0.58278 0.58691 0.59228 Alpha virt. eigenvalues -- 0.59490 0.59827 0.60680 0.61191 0.61505 Alpha virt. eigenvalues -- 0.62379 0.63369 0.63683 0.64360 0.64479 Alpha virt. eigenvalues -- 0.64723 0.64847 0.65074 0.65449 0.66593 Alpha virt. eigenvalues -- 0.67335 0.68489 0.69784 0.69974 0.71278 Alpha virt. eigenvalues -- 0.71538 0.72644 0.73255 0.73684 0.74634 Alpha virt. eigenvalues -- 0.75836 0.76477 0.77236 0.77388 0.77768 Alpha virt. eigenvalues -- 0.78235 0.78721 0.78836 0.79527 0.79830 Alpha virt. eigenvalues -- 0.80366 0.80898 0.81454 0.81830 0.82476 Alpha virt. eigenvalues -- 0.82760 0.82983 0.83275 0.84389 0.85093 Alpha virt. eigenvalues -- 0.85819 0.85951 0.86671 0.86941 0.87219 Alpha virt. eigenvalues -- 0.87849 0.88283 0.88865 0.89277 0.90463 Alpha virt. eigenvalues -- 0.91508 0.92139 0.93132 0.93810 0.94321 Alpha virt. eigenvalues -- 0.94646 0.95044 0.96275 0.97168 0.97643 Alpha virt. eigenvalues -- 0.97953 0.98631 0.99368 1.00649 1.01278 Alpha virt. eigenvalues -- 1.02679 1.04000 1.04412 1.06108 1.07873 Alpha virt. eigenvalues -- 1.09698 1.10681 1.11471 1.12195 1.13122 Alpha virt. eigenvalues -- 1.13943 1.14384 1.15622 1.16199 1.16784 Alpha virt. eigenvalues -- 1.17833 1.18546 1.20134 1.20926 1.21278 Alpha virt. eigenvalues -- 1.22057 1.22552 1.24871 1.25672 1.26640 Alpha virt. eigenvalues -- 1.27163 1.27507 1.29607 1.29923 1.31282 Alpha virt. eigenvalues -- 1.31724 1.33035 1.33877 1.34813 1.35299 Alpha virt. eigenvalues -- 1.35523 1.36598 1.36821 1.37210 1.37396 Alpha virt. eigenvalues -- 1.38012 1.38367 1.38809 1.39908 1.40602 Alpha virt. eigenvalues -- 1.41737 1.42696 1.43068 1.43762 1.44819 Alpha virt. eigenvalues -- 1.45735 1.46734 1.47389 1.48230 1.49301 Alpha virt. eigenvalues -- 1.50574 1.51097 1.52217 1.52598 1.54231 Alpha virt. eigenvalues -- 1.55669 1.57543 1.58789 1.61898 1.62532 Alpha virt. eigenvalues -- 1.63957 1.65201 1.66997 1.67736 1.69675 Alpha virt. eigenvalues -- 1.71215 1.72132 1.73737 1.74236 1.74973 Alpha virt. eigenvalues -- 1.75616 1.75997 1.76819 1.77177 1.78465 Alpha virt. eigenvalues -- 1.79204 1.79831 1.80266 1.80936 1.81075 Alpha virt. eigenvalues -- 1.81368 1.82348 1.83939 1.84391 1.85157 Alpha virt. eigenvalues -- 1.86094 1.87286 1.88157 1.89005 1.90048 Alpha virt. eigenvalues -- 1.90831 1.91192 1.91376 1.92452 1.92555 Alpha virt. eigenvalues -- 1.93111 1.93224 1.93993 1.94749 1.95570 Alpha virt. eigenvalues -- 1.96278 1.96403 1.96997 1.97227 1.98975 Alpha virt. eigenvalues -- 1.99392 2.00163 2.01794 2.02637 2.04228 Alpha virt. eigenvalues -- 2.04626 2.05149 2.05629 2.06181 2.07288 Alpha virt. eigenvalues -- 2.07526 2.08741 2.09736 2.10279 2.11070 Alpha virt. eigenvalues -- 2.11449 2.12136 2.13612 2.14345 2.15102 Alpha virt. eigenvalues -- 2.16362 2.17173 2.18809 2.20064 2.21415 Alpha virt. eigenvalues -- 2.22097 2.23214 2.23824 2.24838 2.25013 Alpha virt. eigenvalues -- 2.26249 2.26471 2.26996 2.27348 2.29250 Alpha virt. eigenvalues -- 2.29375 2.30147 2.30324 2.31272 2.32085 Alpha virt. eigenvalues -- 2.33765 2.34401 2.34931 2.36367 2.37155 Alpha virt. eigenvalues -- 2.37872 2.38949 2.39657 2.40044 2.40551 Alpha virt. eigenvalues -- 2.41179 2.43273 2.44641 2.45078 2.45929 Alpha virt. eigenvalues -- 2.47081 2.48065 2.48217 2.49230 2.49411 Alpha virt. eigenvalues -- 2.49868 2.51599 2.52674 2.53227 2.54968 Alpha virt. eigenvalues -- 2.55999 2.56334 2.56933 2.57470 2.57890 Alpha virt. eigenvalues -- 2.58228 2.58978 2.59374 2.60220 2.60722 Alpha virt. eigenvalues -- 2.61048 2.63115 2.64056 2.65013 2.65336 Alpha virt. eigenvalues -- 2.66736 2.67745 2.67993 2.68414 2.68989 Alpha virt. eigenvalues -- 2.70877 2.72028 2.74107 2.74740 2.75244 Alpha virt. eigenvalues -- 2.76226 2.77750 2.78336 2.79164 2.81295 Alpha virt. eigenvalues -- 2.82073 2.82921 2.83300 2.85944 2.87918 Alpha virt. eigenvalues -- 2.88755 2.90364 2.90487 2.92572 2.93494 Alpha virt. eigenvalues -- 2.95180 2.97083 3.00210 3.03059 3.04045 Alpha virt. eigenvalues -- 3.05160 3.05620 3.07523 3.09198 3.11548 Alpha virt. eigenvalues -- 3.12513 3.17081 3.17875 3.18849 3.19109 Alpha virt. eigenvalues -- 3.22880 3.24778 3.25287 3.29772 3.31160 Alpha virt. eigenvalues -- 3.34557 3.35269 3.38008 3.39398 3.44704 Alpha virt. eigenvalues -- 3.45804 3.46533 3.47009 3.48720 3.51007 Alpha virt. eigenvalues -- 3.53110 3.54621 3.55808 3.76866 3.77522 Alpha virt. eigenvalues -- 3.82366 3.94735 4.00779 4.03979 4.04988 Alpha virt. eigenvalues -- 4.07028 4.08612 4.12253 4.13230 4.14074 Alpha virt. eigenvalues -- 4.14854 4.17288 4.20513 4.26547 4.30047 Alpha virt. eigenvalues -- 4.33539 4.35535 4.39611 4.41404 4.41668 Alpha virt. eigenvalues -- 4.42520 4.46497 4.51195 4.56937 4.62388 Alpha virt. eigenvalues -- 4.62551 4.74045 4.83933 4.89315 5.28030 Alpha virt. eigenvalues -- 5.63131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.392291 -0.000062 -0.000000 -0.000028 0.000012 -0.083841 2 F -0.000062 9.105400 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.082139 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.230025 -0.005081 0.003584 5 N 0.000012 -0.000464 -0.000000 -0.005081 6.702795 0.000014 6 N -0.083841 -0.000000 -0.000000 0.003584 0.000014 6.913519 7 N -0.000001 -0.000003 -0.000000 -0.017083 0.259685 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073911 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001314 0.000710 0.000000 0.218390 -0.034911 -0.003005 11 C -0.060464 -0.006283 -0.000000 -0.059427 0.003355 -0.059826 12 C 0.002149 -0.004006 -0.000000 -0.040934 0.239088 -0.004014 13 C -0.000147 -0.057572 0.000028 -0.050882 -0.006436 0.000069 14 C 0.003019 0.000089 -0.000000 -0.004160 -0.000071 -0.006792 15 C 0.283291 -0.000025 0.000000 -0.003314 0.000305 0.438078 16 C -0.000074 0.270552 0.003296 0.003025 -0.000365 -0.000000 17 C 0.000004 0.002903 0.003103 -0.007830 0.000934 0.000001 18 C -0.076000 -0.000000 -0.000000 0.000308 -0.000004 0.406474 19 C -0.000001 -0.037361 -0.038013 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041614 0.000884 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.389318 -0.000000 22 C 0.307948 0.000000 0.000000 -0.000010 -0.000000 -0.108483 23 C -0.000000 0.002477 0.291362 -0.000013 0.000010 0.000000 24 C 0.004184 -0.000000 0.000000 0.000015 -0.000000 -0.062883 25 C 0.000000 -0.000000 0.000000 0.000267 -0.100964 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005086 27 C 0.000135 -0.000000 0.000000 -0.000075 0.000000 -0.010775 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001252 0.014152 0.000000 0.003252 -0.000009 0.003996 33 H -0.001055 0.000155 0.000000 -0.000435 -0.036422 0.002900 34 H 0.001459 0.013655 0.000000 0.003470 -0.032402 0.000164 35 H 0.000261 -0.000002 -0.000000 0.008312 -0.000002 0.007428 36 H -0.000195 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001311 -0.000000 0.000000 0.000221 0.000001 -0.000349 38 H 0.000014 0.000001 0.000000 0.282015 -0.008217 0.000033 39 H 0.000000 -0.000020 -0.000022 0.021942 0.000048 -0.000000 40 H 0.000000 -0.000510 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001073 0.000003 -0.000001 0.000000 42 H -0.000000 0.000344 0.000000 0.000001 -0.041988 -0.000000 43 H -0.030593 0.000000 -0.000000 -0.000000 0.000000 0.004526 44 H 0.000000 -0.000000 0.000000 0.000004 0.005241 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000341 -0.000000 0.019492 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 -0.001314 -0.060464 0.002149 2 F -0.000003 0.000002 0.000000 0.000710 -0.006283 -0.004006 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017083 -0.000015 -0.000000 0.218390 -0.059427 -0.040934 5 N 0.259685 -0.073911 0.000000 -0.034911 0.003355 0.239088 6 N 0.000003 0.000000 -0.000000 -0.003005 -0.059826 -0.004014 7 N 6.827934 -0.060540 0.000000 -0.000501 -0.000015 -0.053898 8 N -0.060540 6.744261 0.000000 -0.000164 0.000001 0.005132 9 N 0.000000 0.000000 6.734690 -0.000000 0.000000 0.000000 10 C -0.000501 -0.000164 -0.000000 4.918667 0.345030 0.332101 11 C -0.000015 0.000001 0.000000 0.345030 5.085581 -0.046834 12 C -0.053898 0.005132 0.000000 0.332101 -0.046834 5.019105 13 C -0.000809 -0.000327 -0.000000 0.278458 -0.059620 -0.060649 14 C -0.000001 -0.000000 -0.000000 -0.038076 0.360622 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033450 0.321831 -0.007883 16 C -0.000022 -0.000043 0.000000 -0.051845 -0.000525 -0.005136 17 C 0.000598 -0.000069 -0.000000 -0.041001 -0.003103 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35 H -0.000000 -0.000000 0.000000 0.000181 -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 0.000008 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 -0.000136 -0.000000 -0.000000 0.000000 0.000000 43 H 0.507269 -0.000000 0.002116 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538472 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002116 -0.000000 0.584400 -0.000147 -0.005132 0.000016 46 H -0.000012 -0.000000 -0.000147 0.573628 0.000015 -0.005144 47 H -0.000001 0.000000 -0.005132 0.000015 0.570559 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005144 -0.000151 0.572877 Mulliken charges: 1 1 S 0.258539 2 F -0.304181 3 F -0.297465 4 O -0.586176 5 N -0.259522 6 N -0.466354 7 N -0.323738 8 N -0.496535 9 N -0.533324 10 C 0.248044 11 C -0.097648 12 C -0.074312 13 C 0.030922 14 C -0.312376 15 C 0.064125 16 C 0.318091 17 C -0.128899 18 C 0.256971 19 C -0.194498 20 C -0.145489 21 C 0.285002 22 C -0.339804 23 C 0.355723 24 C 0.094967 25 C 0.228950 26 C -0.135263 27 C -0.123955 28 C -0.093810 29 C -0.088602 30 C 0.092724 31 C 0.253927 32 H 0.126083 33 H 0.165300 34 H 0.155286 35 H 0.134356 36 H 0.116608 37 H 0.116185 38 H 0.334261 39 H 0.123121 40 H 0.137149 41 H 0.124269 42 H 0.166447 43 H 0.166628 44 H 0.141492 45 H 0.119763 46 H 0.125882 47 H 0.131345 48 H 0.129790 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.258539 2 F -0.304181 3 F -0.297465 4 O -0.251915 5 N -0.259522 6 N -0.466354 7 N -0.323738 8 N -0.496535 9 N -0.533324 10 C 0.248044 11 C 0.028436 12 C 0.246275 13 C 0.030922 14 C 0.054773 15 C 0.064125 16 C 0.318091 17 C -0.005778 18 C 0.256971 19 C -0.057349 20 C -0.021221 21 C 0.451449 22 C -0.173176 23 C 0.355723 24 C 0.094967 25 C 0.370442 26 C -0.015499 27 C 0.001927 28 C 0.037534 29 C 0.041188 30 C 0.092724 31 C 0.253927 Electronic spatial extent (au): = 17493.1143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3222 Y= -3.5059 Z= 5.3479 Tot= 8.3197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9267 YY= -190.7082 ZZ= -167.4322 XY= -6.6376 XZ= 25.8712 YZ= -5.6175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5710 YY= 12.6475 ZZ= 35.9235 XY= -6.6376 XZ= 25.8712 YZ= -5.6175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.6754 YYY= 5.7118 ZZZ= -38.8346 XYY= 12.7296 XXY= -152.1893 XXZ= 224.3484 XZZ= -28.2758 YZZ= 14.2974 YYZ= -35.9545 XYZ= 23.7635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25694.9139 YYYY= -3117.9771 ZZZZ= -1947.0297 XXXY= -880.4468 XXXZ= 1631.3451 YYYX= 330.3273 YYYZ= 57.1333 ZZZX= 20.5130 ZZZY= 166.6629 XXYY= -3929.0554 XXZZ= -3395.4273 YYZZ= -827.6161 XXYZ= 118.4511 YYXZ= 58.1027 ZZXY= -61.1469 N-N= 3.079373168151D+03 E-N=-1.035961167610D+04 KE= 1.781584838852D+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 0.001165671 0.000606155 -0.001376959 2 9 -0.000392260 -0.000089451 -0.001531817 3 9 -0.002387834 -0.000326086 -0.000626075 4 8 0.001511871 0.001395404 -0.002035498 5 7 -0.001836729 0.001178810 0.000958731 6 7 0.000847663 0.000479567 -0.001819611 7 7 -0.000738412 0.001289085 0.000288373 8 7 -0.000207634 0.001273857 -0.001115212 9 7 0.001402585 0.000508670 -0.000662533 10 6 -0.001506007 -0.000854149 0.002363842 11 6 -0.000465489 -0.000001485 0.000469004 12 6 0.000098454 -0.001198808 0.000759547 13 6 0.000273723 0.000129163 -0.000567068 14 6 -0.000270856 -0.000095821 0.000487221 15 6 -0.001740465 -0.000900310 0.002329251 16 6 0.000357546 -0.000327365 0.001811517 17 6 0.000531464 -0.000015632 0.000298364 18 6 0.000302842 -0.000059036 0.000657723 19 6 -0.000668293 -0.000089002 -0.000063695 20 6 -0.000985795 0.000048749 -0.000805348 21 6 0.001430166 -0.004242862 0.002494185 22 6 -0.000028196 -0.000248423 0.000166142 23 6 0.003557264 0.000426924 0.001082208 24 6 -0.000699467 -0.000110867 0.000278545 25 6 0.001210450 0.001180971 -0.002805666 26 6 0.000575941 -0.000391442 0.001222542 27 6 0.000498049 0.000155391 -0.000246789 28 6 0.001180435 -0.000098977 0.000852708 29 6 -0.000323906 0.000653174 -0.002069661 30 6 -0.000170095 -0.000078534 0.000123726 31 6 -0.002432049 -0.000802282 0.000960365 32 1 0.000388833 0.000061634 -0.000527009 33 1 -0.000369840 0.000356266 0.000435674 34 1 0.000383431 0.000311445 -0.000322288 35 1 -0.000004742 -0.000492040 -0.000424110 36 1 0.000131541 -0.000043814 -0.000016262 37 1 -0.000115804 0.000146603 -0.000034345 38 1 -0.000799314 -0.000098982 -0.000223991 39 1 -0.000611837 0.000125238 -0.000337625 40 1 0.000102025 -0.000007950 0.000203983 41 1 0.000286466 0.000061021 -0.000194570 42 1 0.000323948 -0.000087238 -0.000048773 43 1 -0.000036457 -0.000082360 0.000212925 44 1 0.000093268 0.000064976 -0.000274453 45 1 0.000205816 0.000241521 -0.000351122 46 1 0.000746987 0.000318558 -0.000381385 47 1 -0.000406441 -0.000206439 0.000405705 48 1 -0.000408514 -0.000063830 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242862 RMS 0.000984039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003555713 RMS 0.000620712 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=-7.32604040D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08797505 RMS(Int)= 0.00253003 Iteration 2 RMS(Cart)= 0.00463358 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00096 0.00000 -0.00326 -0.00326 3.34182 R2 3.26271 -0.00098 0.00000 -0.00343 -0.00343 3.25928 R3 2.57759 -0.00155 0.00000 -0.00297 -0.00297 2.57462 R4 2.54268 0.00249 0.00000 0.00444 0.00444 2.54712 R5 2.66779 0.00261 0.00000 0.00595 0.00595 2.67374 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00167 0.00000 0.00283 0.00283 2.57607 R8 2.75199 0.00055 0.00000 0.00145 0.00145 2.75344 R9 2.55070 -0.00218 0.00000 -0.00405 -0.00406 2.54664 R10 2.45109 0.00242 0.00000 0.00378 0.00378 2.45487 R11 2.61489 0.00151 0.00000 0.00329 0.00329 2.61818 R12 2.50900 -0.00090 0.00000 -0.00156 -0.00156 2.50744 R13 2.50273 0.00356 0.00000 0.00606 0.00605 2.50878 R14 2.56601 0.00137 0.00000 0.00282 0.00282 2.56883 R15 2.19914 0.00163 0.00000 0.00130 0.00130 2.20044 R16 2.97246 0.00066 0.00000 0.00255 0.00255 2.97501 R17 2.93909 0.00039 0.00000 0.00142 0.00142 2.94051 R18 2.91495 0.00010 0.00000 0.00035 0.00035 2.91529 R19 2.90944 0.00027 0.00000 0.00096 0.00096 2.91040 R20 2.85632 0.00073 0.00000 0.00235 0.00235 2.85867 R21 2.06770 -0.00062 0.00000 -0.00181 -0.00181 2.06589 R22 2.06366 -0.00024 0.00000 -0.00070 -0.00070 2.06296 R23 2.05889 -0.00053 0.00000 -0.00152 -0.00152 2.05737 R24 2.64102 0.00037 0.00000 0.00081 0.00081 2.64184 R25 2.64636 0.00053 0.00000 0.00119 0.00119 2.64755 R26 2.06043 0.00011 0.00000 0.00030 0.00030 2.06073 R27 2.06510 -0.00011 0.00000 -0.00031 -0.00031 2.06479 R28 2.06632 -0.00018 0.00000 -0.00052 -0.00052 2.06579 R29 2.62193 0.00001 0.00000 0.00000 0.00000 2.62193 R30 2.63489 0.00016 0.00000 0.00036 0.00036 2.63525 R31 2.04710 -0.00012 0.00000 -0.00034 -0.00034 2.04676 R32 2.59785 -0.00016 0.00000 -0.00047 -0.00047 2.59738 R33 2.78599 0.00013 0.00000 0.00037 0.00037 2.78636 R34 2.62685 -0.00006 0.00000 -0.00015 -0.00015 2.62670 R35 2.04646 0.00009 0.00000 0.00024 0.00024 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62503 R37 2.04818 0.00009 0.00000 0.00025 0.00025 2.04844 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00015 0.00000 0.00040 0.00040 2.04093 R40 2.65668 0.00101 0.00000 0.00226 0.00226 2.65894 R41 2.65658 0.00132 0.00000 0.00292 0.00292 2.65950 R42 2.04273 0.00024 0.00000 0.00067 0.00067 2.04340 R43 2.62246 -0.00034 0.00000 -0.00070 -0.00070 2.62176 R44 2.05053 -0.00041 0.00000 -0.00117 -0.00117 2.04937 R45 2.62445 -0.00053 0.00000 -0.00113 -0.00113 2.62332 R46 2.04773 -0.00042 0.00000 -0.00118 -0.00118 2.04656 R47 2.65648 0.00103 0.00000 0.00233 0.00233 2.65881 R48 2.04966 -0.00012 0.00000 -0.00032 -0.00032 2.04934 R49 2.65456 0.00069 0.00000 0.00153 0.00153 2.65609 R50 2.04987 -0.00003 0.00000 -0.00009 -0.00009 2.04977 R51 2.70765 -0.00110 0.00000 -0.00271 -0.00271 2.70494 A1 1.55421 0.00108 0.00000 0.00333 0.00333 1.55754 A2 1.88035 -0.00048 0.00000 -0.00301 -0.00301 1.87733 A3 2.09895 -0.00033 0.00000 -0.00096 -0.00097 2.09798 A4 1.90495 0.00057 0.00000 0.00173 0.00173 1.90667 A5 2.27888 -0.00024 0.00000 -0.00062 -0.00062 2.27826 A6 1.96577 -0.00073 0.00000 -0.00157 -0.00156 1.96421 A7 1.79023 0.00146 0.00000 0.00496 0.00496 1.79519 A8 1.79080 0.00119 0.00000 0.00667 0.00667 1.79747 A9 1.87027 0.00075 0.00000 0.00665 0.00665 1.87692 A10 1.90410 -0.00027 0.00000 -0.00165 -0.00166 1.90244 A11 1.93188 -0.00045 0.00000 -0.00470 -0.00470 1.92718 A12 1.91944 -0.00023 0.00000 0.00008 0.00007 1.91951 A13 1.90703 -0.00029 0.00000 -0.00164 -0.00163 1.90540 A14 1.93022 0.00050 0.00000 0.00141 0.00141 1.93163 A15 1.94117 0.00034 0.00000 0.00452 0.00449 1.94566 A16 1.97544 0.00027 0.00000 0.00570 0.00567 1.98111 A17 1.85296 -0.00018 0.00000 -0.00368 -0.00367 1.84930 A18 1.91660 -0.00010 0.00000 0.00272 0.00267 1.91927 A19 1.90259 -0.00034 0.00000 -0.00778 -0.00777 1.89481 A20 1.87154 -0.00002 0.00000 -0.00260 -0.00259 1.86895 A21 1.95486 -0.00050 0.00000 -0.00199 -0.00200 1.95286 A22 1.89171 -0.00042 0.00000 -0.00640 -0.00640 1.88531 A23 1.87492 0.00037 0.00000 0.00369 0.00369 1.87862 A24 1.89069 0.00059 0.00000 0.00321 0.00320 1.89389 A25 1.94157 0.00021 0.00000 0.00344 0.00344 1.94500 A26 1.90925 -0.00028 0.00000 -0.00232 -0.00233 1.90693 A27 2.14895 -0.00045 0.00000 -0.00186 -0.00186 2.14709 A28 2.10690 0.00044 0.00000 0.00169 0.00169 2.10860 A29 2.02730 0.00000 0.00000 0.00015 0.00015 2.02745 A30 1.91999 0.00096 0.00000 0.00673 0.00672 1.92672 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00044 1.93237 A32 1.91992 -0.00021 0.00000 -0.00182 -0.00183 1.91810 A33 1.90125 -0.00038 0.00000 -0.00135 -0.00136 1.89989 A34 1.89792 -0.00032 0.00000 -0.00150 -0.00150 1.89642 A35 1.89130 -0.00004 0.00000 -0.00176 -0.00176 1.88954 A36 1.97900 -0.00052 0.00000 -0.00150 -0.00151 1.97750 A37 2.10844 -0.00016 0.00000 -0.00105 -0.00106 2.10738 A38 2.19537 0.00068 0.00000 0.00229 0.00228 2.19764 A39 2.08094 -0.00000 0.00000 -0.00004 -0.00005 2.08090 A40 2.04026 0.00004 0.00000 0.00013 0.00012 2.04037 A41 2.16199 -0.00003 0.00000 -0.00009 -0.00009 2.16189 A42 2.13277 0.00006 0.00000 0.00046 0.00046 2.13323 A43 2.05302 0.00066 0.00000 0.00410 0.00410 2.05712 A44 2.09736 -0.00072 0.00000 -0.00453 -0.00453 2.09283 A45 1.99731 0.00023 0.00000 0.00095 0.00095 1.99826 A46 2.07256 0.00133 0.00000 0.00529 0.00529 2.07785 A47 2.21331 -0.00156 0.00000 -0.00623 -0.00623 2.20708 A48 2.04788 -0.00025 0.00000 -0.00120 -0.00119 2.04669 A49 2.11256 -0.00009 0.00000 -0.00074 -0.00075 2.11181 A50 2.12275 0.00034 0.00000 0.00194 0.00194 2.12469 A51 2.06996 -0.00046 0.00000 -0.00202 -0.00202 2.06794 A52 2.12265 -0.00012 0.00000 -0.00114 -0.00114 2.12150 A53 2.09058 0.00058 0.00000 0.00316 0.00316 2.09374 A54 1.93194 -0.00133 0.00000 -0.00543 -0.00543 1.92650 A55 2.14314 0.00039 0.00000 0.00100 0.00100 2.14415 A56 2.20809 0.00094 0.00000 0.00442 0.00443 2.21252 A57 1.92847 -0.00005 0.00000 -0.00122 -0.00122 1.92724 A58 2.10588 -0.00016 0.00000 -0.00054 -0.00053 2.10534 A59 2.24883 0.00021 0.00000 0.00175 0.00175 2.25058 A60 2.07020 -0.00020 0.00000 -0.00079 -0.00079 2.06941 A61 2.08652 -0.00048 0.00000 -0.00189 -0.00189 2.08463 A62 2.12646 0.00068 0.00000 0.00268 0.00268 2.12915 A63 2.12836 -0.00125 0.00000 -0.00501 -0.00501 2.12335 A64 2.08484 0.00115 0.00000 0.00455 0.00455 2.08940 A65 2.06998 0.00010 0.00000 0.00046 0.00046 2.07044 A66 2.00683 -0.00189 0.00000 -0.00792 -0.00792 1.99890 A67 2.12226 0.00077 0.00000 0.00285 0.00286 2.12511 A68 2.15409 0.00112 0.00000 0.00506 0.00506 2.15915 A69 2.11130 -0.00015 0.00000 -0.00051 -0.00051 2.11079 A70 2.09860 0.00030 0.00000 0.00165 0.00165 2.10025 A71 2.07326 -0.00015 0.00000 -0.00113 -0.00113 2.07213 A72 2.10886 0.00039 0.00000 0.00180 0.00180 2.11066 A73 2.07053 0.00062 0.00000 0.00414 0.00414 2.07467 A74 2.10380 -0.00100 0.00000 -0.00594 -0.00594 2.09785 A75 2.09464 -0.00053 0.00000 -0.00220 -0.00220 2.09244 A76 2.10087 -0.00035 0.00000 -0.00273 -0.00273 2.09814 A77 2.08767 0.00088 0.00000 0.00492 0.00492 2.09259 A78 2.09664 -0.00097 0.00000 -0.00429 -0.00428 2.09236 A79 2.09945 0.00006 0.00000 -0.00048 -0.00048 2.09897 A80 2.08709 0.00090 0.00000 0.00477 0.00477 2.09185 A81 2.08494 0.00115 0.00000 0.00473 0.00473 2.08967 A82 2.09717 -0.00033 0.00000 -0.00140 -0.00140 2.09577 A83 2.10107 -0.00082 0.00000 -0.00333 -0.00333 2.09774 A84 3.14026 0.00005 0.00000 0.00277 0.00277 3.14303 A85 3.14118 -0.00001 0.00000 -0.00081 -0.00081 3.14037 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00012 0.00000 -0.00918 -0.00916 3.11076 D3 -0.00433 0.00005 0.00000 0.00228 0.00228 -0.00205 D4 3.13310 0.00001 0.00000 0.00040 0.00040 3.13349 D5 -2.77069 -0.00052 0.00000 -0.03009 -0.03009 -2.80078 D6 -0.69324 -0.00051 0.00000 -0.02713 -0.02713 -0.72037 D7 1.43453 -0.00037 0.00000 -0.02948 -0.02947 1.40506 D8 3.11496 -0.00003 0.00000 -0.00053 -0.00055 3.11441 D9 0.00109 -0.00011 0.00000 -0.00568 -0.00570 -0.00461 D10 -1.00430 -0.00003 0.00000 0.00065 0.00064 -1.00365 D11 1.08060 0.00013 0.00000 -0.00076 -0.00075 1.07985 D12 -3.14131 -0.00023 0.00000 -0.00490 -0.00490 3.13698 D13 2.10280 0.00009 0.00000 0.00709 0.00709 2.10989 D14 -2.09549 0.00024 0.00000 0.00569 0.00569 -2.08979 D15 -0.03420 -0.00011 0.00000 0.00154 0.00154 -0.03266 D16 -0.00600 0.00012 0.00000 0.00576 0.00575 -0.00025 D17 3.14105 0.00014 0.00000 0.00621 0.00620 -3.13593 D18 -3.11606 0.00003 0.00000 -0.00009 -0.00011 -3.11617 D19 0.03099 0.00004 0.00000 0.00035 0.00034 0.03133 D20 -0.00607 -0.00002 0.00000 -0.00231 -0.00230 -0.00837 D21 -3.11826 0.00010 0.00000 0.00749 0.00749 -3.11077 D22 0.00267 0.00006 0.00000 0.00421 0.00421 0.00688 D23 -3.13360 0.00002 0.00000 0.00134 0.00133 -3.13228 D24 0.00415 0.00008 0.00000 0.00401 0.00400 0.00815 D25 3.14048 0.00007 0.00000 0.00304 0.00304 -3.13966 D26 0.00792 -0.00006 0.00000 -0.00304 -0.00304 0.00488 D27 -3.13938 -0.00008 0.00000 -0.00352 -0.00353 3.14028 D28 -0.00763 -0.00001 0.00000 -0.00073 -0.00072 -0.00835 D29 3.13933 -0.00000 0.00000 0.00026 0.00026 3.13960 D30 -0.89329 -0.00028 0.00000 -0.05031 -0.05032 -0.94361 D31 1.27412 0.00005 0.00000 -0.03883 -0.03882 1.23530 D32 -2.96063 0.00006 0.00000 -0.04121 -0.04121 -3.00183 D33 -2.96082 -0.00026 0.00000 -0.05224 -0.05225 -3.01307 D34 -0.79341 0.00007 0.00000 -0.04076 -0.04075 -0.83416 D35 1.25503 0.00008 0.00000 -0.04313 -0.04314 1.21189 D36 1.20062 -0.00054 0.00000 -0.05298 -0.05299 1.14763 D37 -2.91515 -0.00021 0.00000 -0.04150 -0.04149 -2.95664 D38 -0.86671 -0.00020 0.00000 -0.04388 -0.04388 -0.91059 D39 1.16368 -0.00076 0.00000 -0.06604 -0.06604 1.09764 D40 -0.92181 -0.00032 0.00000 -0.05899 -0.05898 -0.98080 D41 -3.02090 -0.00048 0.00000 -0.06029 -0.06029 -3.08119 D42 -3.07293 -0.00014 0.00000 -0.05891 -0.05892 -3.13185 D43 1.12476 0.00030 0.00000 -0.05187 -0.05187 1.07290 D44 -0.97433 0.00013 0.00000 -0.05317 -0.05317 -1.02750 D45 -0.96509 -0.00034 0.00000 -0.06000 -0.06000 -1.02509 D46 -3.05058 0.00010 0.00000 -0.05295 -0.05295 -3.10353 D47 1.13351 -0.00006 0.00000 -0.05425 -0.05425 1.07926 D48 -3.08044 -0.00007 0.00000 -0.10303 -0.10302 3.09972 D49 0.07059 -0.00004 0.00000 -0.10098 -0.10098 -0.03039 D50 1.14713 -0.00054 0.00000 -0.10737 -0.10737 1.03976 D51 -1.98502 -0.00052 0.00000 -0.10532 -0.10533 -2.09035 D52 -0.96807 -0.00038 0.00000 -0.10729 -0.10729 -1.07536 D53 2.18296 -0.00035 0.00000 -0.10525 -0.10525 2.07771 D54 1.12279 0.00029 0.00000 0.01311 0.01312 1.13591 D55 -0.97986 0.00016 0.00000 0.01069 0.01069 -0.96917 D56 -3.07008 0.00036 0.00000 0.01433 0.01434 -3.05574 D57 -1.07757 -0.00023 0.00000 0.00040 0.00040 -1.07717 D58 3.10296 -0.00036 0.00000 -0.00202 -0.00203 3.10093 D59 1.01274 -0.00016 0.00000 0.00162 0.00162 1.01436 D60 -3.12317 0.00006 0.00000 0.00652 0.00652 -3.11666 D61 1.05736 -0.00008 0.00000 0.00409 0.00409 1.06145 D62 -1.03285 0.00013 0.00000 0.00774 0.00774 -1.02512 D63 1.96571 -0.00014 0.00000 0.00122 0.00121 1.96692 D64 -1.20730 -0.00027 0.00000 -0.00925 -0.00926 -1.21656 D65 -2.13671 0.00042 0.00000 0.01348 0.01349 -2.12322 D66 0.97346 0.00029 0.00000 0.00302 0.00302 0.97648 D67 -0.07181 -0.00006 0.00000 0.00417 0.00417 -0.06764 D68 3.03836 -0.00019 0.00000 -0.00630 -0.00630 3.03206 D69 0.00419 -0.00019 0.00000 -0.00791 -0.00791 -0.00372 D70 -3.13735 -0.00002 0.00000 -0.00042 -0.00043 -3.13778 D71 3.13674 -0.00021 0.00000 -0.00986 -0.00985 3.12689 D72 -0.00480 -0.00004 0.00000 -0.00237 -0.00238 -0.00718 D73 3.13683 0.00003 0.00000 0.00103 0.00103 3.13786 D74 0.00360 -0.00008 0.00000 -0.00420 -0.00421 -0.00061 D75 0.00404 0.00006 0.00000 0.00295 0.00295 0.00699 D76 -3.12918 -0.00005 0.00000 -0.00228 -0.00229 -3.13148 D77 -3.13952 0.00018 0.00000 0.00789 0.00789 -3.13163 D78 0.00239 0.00014 0.00000 0.00642 0.00642 0.00881 D79 0.00202 0.00001 0.00000 0.00057 0.00058 0.00260 D80 -3.13925 -0.00002 0.00000 -0.00090 -0.00090 -3.14015 D81 -0.00065 -0.00004 0.00000 -0.00175 -0.00175 -0.00240 D82 3.14141 -0.00003 0.00000 -0.00156 -0.00156 3.13985 D83 3.13237 0.00008 0.00000 0.00365 0.00364 3.13601 D84 -0.00876 0.00009 0.00000 0.00384 0.00383 -0.00492 D85 0.00202 -0.00008 0.00000 -0.00412 -0.00412 -0.00209 D86 -3.13497 -0.00003 0.00000 -0.00203 -0.00202 -3.13699 D87 3.13779 -0.00002 0.00000 -0.00093 -0.00094 3.13685 D88 0.00080 0.00002 0.00000 0.00116 0.00116 0.00195 D89 -3.04586 -0.00001 0.00000 -0.00112 -0.00112 -3.04697 D90 0.09698 -0.00001 0.00000 -0.00109 -0.00109 0.09588 D91 0.10179 -0.00006 0.00000 -0.00441 -0.00441 0.09737 D92 -3.03856 -0.00006 0.00000 -0.00439 -0.00439 -3.04295 D93 3.14133 0.00002 0.00000 0.00068 0.00068 -3.14117 D94 0.00175 0.00002 0.00000 0.00079 0.00079 0.00254 D95 -0.00058 0.00005 0.00000 0.00217 0.00217 0.00159 D96 -3.14017 0.00005 0.00000 0.00228 0.00228 -3.13789 D97 3.14122 -0.00000 0.00000 -0.00011 -0.00011 3.14111 D98 -0.00240 -0.00000 0.00000 -0.00022 -0.00022 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00030 -0.00030 -0.00113 D100 3.13874 -0.00001 0.00000 -0.00041 -0.00041 3.13833 D101 -3.13562 -0.00001 0.00000 -0.00045 -0.00045 -3.13607 D102 0.01399 -0.00004 0.00000 -0.00187 -0.00187 0.01211 D103 0.00474 -0.00001 0.00000 -0.00047 -0.00047 0.00427 D104 -3.12884 -0.00004 0.00000 -0.00189 -0.00189 -3.13073 D105 3.13630 0.00002 0.00000 0.00081 0.00081 3.13711 D106 -0.00342 0.00002 0.00000 0.00113 0.00113 -0.00229 D107 -0.00409 0.00002 0.00000 0.00083 0.00083 -0.00326 D108 3.13937 0.00003 0.00000 0.00116 0.00116 3.14053 D109 -0.00219 -0.00001 0.00000 -0.00021 -0.00021 -0.00240 D110 -3.14010 -0.00002 0.00000 -0.00070 -0.00069 -3.14080 D111 3.13151 0.00003 0.00000 0.00120 0.00120 3.13271 D112 -0.00641 0.00002 0.00000 0.00072 0.00072 -0.00569 D113 0.00091 -0.00001 0.00000 -0.00051 -0.00051 0.00040 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D115 3.14059 -0.00002 0.00000 -0.00083 -0.00083 3.13976 D116 -0.00010 -0.00000 0.00000 -0.00019 -0.00019 -0.00029 D117 -0.00109 0.00001 0.00000 0.00054 0.00054 -0.00055 D118 -3.14112 -0.00001 0.00000 -0.00029 -0.00029 -3.14141 D119 3.13686 0.00002 0.00000 0.00101 0.00101 3.13786 D120 -0.00317 0.00000 0.00000 0.00018 0.00018 -0.00300 D121 0.00172 -0.00000 0.00000 -0.00018 -0.00018 0.00154 D122 -3.14144 0.00001 0.00000 0.00065 0.00065 -3.14079 D123 -3.14077 -0.00002 0.00000 -0.00082 -0.00082 -3.14159 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003556 0.000002 NO RMS Force 0.000621 0.000001 NO Maximum Displacement 0.554757 0.000006 NO RMS Displacement 0.088713 0.000004 NO Predicted change in Energy=-4.103410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769812 -1.764684 2.601087 2 9 0 -3.553940 -1.333276 1.700942 3 9 0 -7.038923 -1.186301 -1.444799 4 8 0 -0.894378 0.278198 -1.252708 5 7 0 -2.097958 2.086052 0.698106 6 7 0 1.540672 -1.019118 0.259660 7 7 0 -1.697941 2.778111 -0.406134 8 7 0 -3.383594 3.865858 0.633814 9 7 0 8.640427 1.015063 -1.685190 10 6 0 -1.585575 -0.216265 -0.121493 11 6 0 -0.903512 -1.572364 0.295920 12 6 0 -1.467207 0.816824 1.036096 13 6 0 -3.065779 -0.479162 -0.467646 14 6 0 -0.838486 -2.558009 -0.885705 15 6 0 0.473227 -1.395350 0.897289 16 6 0 -3.977637 -1.017320 0.445210 17 6 0 -3.565412 -0.195072 -1.745349 18 6 0 2.661563 -0.986460 1.073351 19 6 0 -5.310876 -1.264937 0.151568 20 6 0 -4.896594 -0.425116 -2.091342 21 6 0 -3.102266 2.752814 1.300506 22 6 0 2.431456 -1.361197 2.375581 23 6 0 -5.748267 -0.956724 -1.131307 24 6 0 3.952375 -0.566589 0.497506 25 6 0 -2.503852 3.832197 -0.401949 26 6 0 5.145360 -0.620188 1.241623 27 6 0 4.005104 -0.097181 -0.828202 28 6 0 6.350811 -0.215186 0.686946 29 6 0 5.205776 0.309553 -1.393936 30 6 0 6.389945 0.254383 -0.638786 31 6 0 7.631451 0.673052 -1.215213 32 1 0 -1.540627 -2.002442 1.073260 33 1 0 -0.408759 1.005535 1.225367 34 1 0 -1.934900 0.448457 1.947617 35 1 0 -0.188386 -2.168718 -1.669922 36 1 0 -1.833879 -2.726687 -1.303560 37 1 0 -0.441654 -3.518787 -0.547396 38 1 0 -1.090359 1.233667 -1.323926 39 1 0 -2.880013 0.213914 -2.477507 40 1 0 -5.977740 -1.682462 0.895880 41 1 0 -5.272037 -0.199739 -3.082944 42 1 0 -3.581756 2.400403 2.202754 43 1 0 3.127788 -1.416551 3.199282 44 1 0 -2.446542 4.595510 -1.165706 45 1 0 5.138290 -0.986722 2.262258 46 1 0 3.089364 -0.055219 -1.404857 47 1 0 7.263411 -0.262166 1.270912 48 1 0 5.233615 0.671215 -2.416180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437478 0.000000 3 F 8.813629 4.697062 0.000000 4 O 4.668472 4.288843 6.319580 0.000000 5 N 5.164649 3.849333 6.301863 2.919352 0.000000 6 N 2.575340 5.303872 8.748861 3.146387 4.803534 7 N 5.980817 4.978756 6.732122 2.758979 1.363197 8 N 7.268009 5.310252 6.573156 4.756728 2.196521 9 N 9.383269 12.871798 15.834955 9.573009 11.051697 10 C 3.918915 2.905761 5.694832 1.414883 2.496986 11 C 2.854960 3.009322 6.389242 2.413071 3.869426 12 C 3.757344 3.069105 6.419608 2.420098 1.457060 13 C 5.077544 2.381300 4.152197 2.430000 2.979258 14 C 3.920932 3.945175 6.374918 2.860399 5.065770 15 C 1.768417 4.107041 7.871561 3.048539 4.332530 16 C 5.267318 1.362428 3.601688 3.750704 3.637041 17 C 6.336352 3.629402 3.624657 2.757010 3.650674 18 C 2.553102 6.256727 10.023993 4.433353 5.677514 19 C 6.574547 2.343514 2.353872 4.884538 4.674470 20 C 7.478067 4.124184 2.363682 4.149180 4.681810 21 C 6.090344 4.130434 6.208912 4.185379 1.347625 22 C 1.724736 6.023362 10.213421 5.187800 5.934057 23 C 7.554398 3.602568 1.347878 5.009991 5.092150 24 C 3.998648 7.640735 11.178784 5.221870 6.609332 25 C 7.145641 5.675116 6.843955 3.993132 2.103306 26 C 4.722650 8.740554 12.489759 6.596000 7.751438 27 C 5.000771 8.066204 11.114715 4.932143 6.659090 28 C 6.100199 10.019102 13.593100 7.516545 8.756570 29 C 6.319845 9.434500 12.335834 6.101869 7.802379 30 C 6.794064 10.338078 13.529957 7.310187 8.785601 31 C 8.221240 11.732105 14.789516 8.535050 10.015925 32 H 2.780093 2.212509 6.102291 3.321006 4.143324 33 H 3.309947 3.948211 7.476162 2.627869 2.073382 34 H 3.555346 2.420064 6.342867 3.369533 2.066297 35 H 4.395784 4.836078 6.924282 2.580677 5.230401 36 H 4.790712 3.731921 5.430029 3.148743 5.219086 37 H 3.802299 4.417897 7.054770 3.888383 5.975687 38 H 5.277886 4.669931 6.423104 0.977958 2.414628 39 H 6.559588 4.506375 4.508173 2.333884 3.768425 40 H 6.960169 2.577762 2.617453 5.856721 5.412348 41 H 8.441636 5.207911 2.603595 4.768867 5.440217 42 H 6.036784 3.767353 6.174228 4.864768 2.136455 43 H 2.457454 6.848171 11.179557 6.234597 6.769972 44 H 8.061373 6.677912 7.388991 4.588678 3.145264 45 H 4.450126 8.717226 12.730538 7.095638 8.015721 46 H 4.934590 7.443985 10.191326 4.000564 5.992979 47 H 6.796598 10.878754 14.587181 8.556294 9.668373 48 H 7.143676 9.909077 12.450266 6.249834 8.090272 6 7 8 9 10 6 N 0.000000 7 N 5.034962 0.000000 8 N 6.946321 2.259670 0.000000 9 N 7.637202 10.565329 12.573062 0.000000 10 C 3.250118 3.009972 4.524057 10.417890 0.000000 11 C 2.506278 4.477794 5.986588 10.084956 1.574309 12 C 3.608444 2.445387 3.623670 10.469429 1.556051 13 C 4.694669 3.533355 4.493709 11.863827 1.542706 14 C 3.056212 5.426124 7.074784 10.161486 2.574087 15 C 1.299061 4.881666 6.528766 8.898452 2.582019 16 C 5.521428 4.508558 4.922793 12.957034 2.585499 17 C 5.547180 3.757760 4.710056 12.265828 2.560686 18 C 1.385480 5.946944 7.764155 6.882039 4.478731 19 C 6.856808 5.450740 5.502003 14.255207 3.879710 20 C 6.878839 4.830318 5.303594 13.619471 3.858338 21 C 6.071878 2.210292 1.327589 12.240302 3.624619 22 C 2.321128 6.474854 8.010660 7.790237 4.866497 23 C 7.420735 5.556978 5.653727 14.533728 4.346954 24 C 2.465292 6.627945 8.572141 5.407737 5.583437 25 C 6.350682 1.326879 1.359368 11.566240 4.160761 26 C 3.757283 7.816285 9.655935 4.843117 6.879442 27 C 2.847251 6.400795 8.510935 4.843318 5.636427 28 C 4.895541 8.656620 10.555396 3.518932 7.977455 29 C 4.234706 7.398030 9.515059 3.518437 6.929505 30 C 5.093571 8.475685 10.496872 2.595816 8.006124 31 C 6.491247 9.598096 11.616545 1.164423 9.324198 32 H 3.335157 5.006700 6.166570 10.971246 2.149391 33 H 2.971883 2.732364 4.169055 9.505745 2.166038 34 H 4.133107 3.320179 3.937439 11.196243 2.201159 35 H 2.834521 5.324194 7.206432 9.385341 2.856894 36 H 4.092314 5.579126 7.043911 11.129124 2.785885 37 H 3.290790 6.422550 8.036371 10.214429 3.520881 38 H 3.808557 1.896524 4.002511 9.739943 1.947661 39 H 5.343679 3.501855 4.823962 11.575411 2.722393 40 H 7.574385 6.317327 6.130426 15.087390 4.740875 41 H 7.632653 5.367221 5.823194 14.035174 4.728686 42 H 6.458173 3.240018 2.156015 12.900272 4.029121 43 H 3.364263 7.340428 8.768327 7.756288 5.889314 44 H 7.032325 2.107200 2.156091 11.662347 4.998482 45 H 4.117560 8.247929 9.940918 5.643975 7.175390 46 H 2.469447 5.651858 7.837742 5.660246 4.850568 47 H 5.860491 9.610494 11.437009 3.502288 8.957982 48 H 4.863658 7.518362 9.683206 3.501278 7.249452 11 12 13 14 15 11 C 0.000000 12 C 2.563948 0.000000 13 C 2.540379 2.548775 0.000000 14 C 1.540117 3.934222 3.075258 0.000000 15 C 1.512742 2.945889 3.902181 2.500287 0.000000 16 C 3.127396 3.164726 1.398001 3.741568 4.489707 17 C 3.626214 3.628062 1.401022 3.709256 4.973410 18 C 3.695597 4.505547 5.952686 4.307900 2.233160 19 C 4.420431 4.459811 2.457911 4.769722 5.833434 20 C 4.791649 4.804579 2.447691 4.740362 6.221595 21 C 4.954884 2.547821 3.684204 6.173253 5.491265 22 C 3.935936 4.662357 6.251522 4.770834 2.453808 23 C 5.087990 5.115719 2.804327 5.170144 6.558550 24 C 4.963049 5.619233 7.084748 5.369485 3.598769 25 C 5.679559 3.497868 4.348321 6.621344 6.154532 26 C 6.195953 6.770028 8.388343 6.639810 4.748501 27 C 5.247316 5.852965 7.090367 5.433171 4.139652 28 C 7.390537 7.893564 9.490782 7.723214 5.998586 29 C 6.612158 7.119767 8.360545 6.709271 5.527516 30 C 7.576622 8.053348 9.485679 7.760202 6.331564 31 C 8.953827 9.374148 10.785045 9.071282 7.744749 32 H 1.093224 2.820466 2.649691 2.153880 2.110719 33 H 2.784639 1.091672 3.482869 4.164148 2.578717 34 H 2.806347 1.088716 2.823626 4.274187 3.209655 35 H 2.175220 4.227455 3.546754 1.090493 2.761595 36 H 2.180913 4.262030 2.695867 1.092640 3.455276 37 H 2.170958 4.728290 4.016431 1.093171 2.726373 38 H 3.245401 2.426000 2.751233 3.825217 3.780255 39 H 3.845679 3.834700 2.134105 3.792786 5.022270 40 H 5.110759 5.158584 3.433168 5.509315 6.457352 41 H 5.690768 5.698827 3.432992 5.481394 7.090825 42 H 5.156732 2.887928 3.960955 6.453677 5.705686 43 H 4.970429 5.548091 7.258467 5.807010 3.513732 44 H 6.523800 4.481685 5.159752 7.337375 6.976489 45 H 6.380660 6.956208 8.661220 6.935449 4.877799 46 H 4.597546 5.242237 6.240503 4.686308 3.733631 47 H 8.328616 8.800173 10.476728 8.692676 6.894222 48 H 7.074847 7.539259 8.602331 7.045611 6.157196 16 17 18 19 20 16 C 0.000000 17 C 2.375830 0.000000 18 C 6.668920 6.880885 0.000000 19 C 1.387468 2.790976 8.030381 0.000000 20 C 2.762116 1.394516 8.213167 2.430550 0.000000 21 C 3.963800 4.264008 6.874263 4.726556 4.982317 22 C 6.702318 7.369148 1.374474 8.056005 8.633074 23 C 2.371541 2.392074 8.694058 1.389990 1.389109 24 C 7.942983 7.854014 1.474478 9.295977 9.220976 25 C 5.138826 4.376132 7.216473 5.845215 5.167589 26 C 9.166300 9.218474 2.516290 10.532654 10.582416 27 C 8.135871 7.626497 2.492353 9.439867 8.996849 28 C 10.362369 10.210188 3.788763 11.721073 11.587367 29 C 9.459288 8.792717 3.773616 10.745584 10.153028 30 C 10.501383 10.026746 4.286251 11.825490 11.399895 31 C 11.848430 11.242973 5.717630 13.157801 12.606565 32 H 2.702578 3.912914 4.323265 3.950723 4.874954 33 H 4.175820 4.497896 3.663063 5.508070 5.760901 34 H 2.928908 4.087872 4.893955 4.190314 5.084088 35 H 4.489758 3.912195 4.128618 5.511312 5.038349 36 H 3.252051 3.098783 5.374671 4.042725 3.911272 37 H 4.443623 4.715934 4.320817 5.410889 5.639243 38 H 4.066099 2.888733 4.975220 5.121803 4.222311 39 H 3.356039 1.083097 6.690183 3.874033 2.150368 40 H 2.155441 3.873982 8.669109 1.083067 3.416620 41 H 3.846009 2.168353 8.990869 3.405616 1.083987 42 H 3.863484 4.724857 7.192038 4.542239 5.305810 43 H 7.630948 8.410726 2.218542 8.973439 9.662523 44 H 6.036817 4.953538 7.890786 6.654657 5.662706 45 H 9.295306 9.614678 2.747303 10.663840 10.952995 46 H 7.368236 6.664948 2.681742 8.628436 8.023939 47 H 11.296601 11.241251 4.662686 12.663774 12.617330 48 H 9.792133 8.866980 4.641138 11.023988 10.194537 21 22 23 24 25 21 C 0.000000 22 C 6.978750 0.000000 23 C 5.164853 8.908969 0.000000 24 C 7.837806 2.543965 9.844170 0.000000 25 C 2.102741 7.683963 5.830262 7.863918 0.000000 26 C 8.910889 3.033187 11.154154 1.407052 9.001972 27 C 7.947866 3.786599 9.795863 1.407348 7.614999 28 C 9.927041 4.418843 12.257390 2.431433 9.796533 29 C 9.069350 4.969659 11.030118 2.432323 8.534133 30 C 10.005253 5.231266 12.208422 2.811922 9.589394 31 C 11.219044 6.638669 13.478875 4.243315 10.647346 32 H 5.010270 4.229028 4.863936 5.706683 6.094838 33 H 3.211481 3.871852 6.157492 4.692637 3.876543 34 H 2.662998 4.745848 5.098634 6.147613 4.158589 35 H 6.444813 4.886897 5.715883 4.940694 6.555923 36 H 6.197975 5.796009 4.299404 6.433552 6.654376 37 H 7.058794 4.631820 5.921593 5.395812 7.636150 38 H 3.639123 5.729124 5.150827 5.655767 3.098445 39 H 4.557279 7.365130 3.377800 7.492757 4.188247 40 H 5.301296 8.544431 2.165373 10.000552 6.645578 41 H 5.713152 9.512534 2.146791 9.901716 5.577373 42 H 1.080812 7.094943 5.203848 8.274904 3.161706 43 H 7.733209 1.080012 9.886849 2.949910 8.499034 44 H 3.147651 8.474547 6.459866 8.388068 1.081322 45 H 9.100321 2.734963 11.403258 2.167315 9.419252 46 H 7.317125 4.053410 8.887703 2.150645 6.884904 47 H 10.795288 5.077002 13.249786 3.413765 10.722019 48 H 9.361288 5.911325 11.175993 3.415157 8.597519 26 27 28 29 30 26 C 0.000000 27 C 2.420309 0.000000 28 C 1.387374 2.794985 0.000000 29 C 2.795397 1.388200 2.432391 0.000000 30 C 2.418638 2.418046 1.406980 1.405543 0.000000 31 C 3.726817 3.727389 2.459109 2.459263 1.431394 32 H 6.829450 6.164472 8.100513 7.546279 8.421303 33 H 5.787182 4.991524 6.889982 6.234432 7.089547 34 H 7.195172 6.579251 8.407302 7.885082 8.719530 35 H 6.270876 4.752380 7.220264 5.942641 7.085838 36 H 7.721726 6.421369 8.789704 7.667050 8.772684 37 H 6.543484 5.617820 7.653428 6.875048 7.804865 38 H 6.993069 5.289673 7.843073 6.363977 7.575181 39 H 8.884495 7.086735 9.767600 8.158631 9.450643 40 H 11.179056 10.253913 12.417315 11.588028 12.612145 41 H 11.287197 9.547761 12.218957 10.625286 11.924008 42 H 9.284949 8.543129 10.382430 9.722579 10.588417 43 H 2.921851 4.327938 4.259458 5.328707 5.307020 44 H 9.520279 7.984923 10.196497 8.773796 9.859338 45 H 1.084477 3.409741 2.132389 3.879773 3.394560 46 H 3.398554 1.082992 3.877921 2.147645 3.402434 47 H 2.148297 3.879441 1.084463 3.414987 2.162570 48 H 3.880082 2.149731 3.415147 1.084692 2.161013 31 32 33 34 35 31 C 0.000000 32 H 9.824581 0.000000 33 H 8.409040 3.217481 0.000000 34 H 10.078145 2.631892 1.777945 0.000000 35 H 8.332603 3.062883 4.301993 4.794425 0.000000 36 H 10.057758 2.501959 4.728204 4.545535 1.775724 37 H 9.120994 2.476605 4.859348 4.918730 1.773949 38 H 8.740486 4.052362 2.648682 3.468832 3.536877 39 H 10.596937 4.394785 4.521618 4.531001 3.684289 40 H 13.971944 4.452170 6.192530 4.689511 6.351095 41 H 13.067142 5.869173 6.608003 6.071506 5.631787 42 H 11.849146 4.982670 3.601229 2.566578 6.883999 43 H 6.643583 5.163074 4.719111 5.538567 5.939016 44 H 10.814531 7.026138 4.770504 5.210817 7.149006 45 H 4.589500 6.859543 5.984478 7.224178 6.725520 46 H 4.604009 5.600853 4.503348 6.061023 3.909064 47 H 2.681586 8.976564 7.776331 9.250504 8.234848 48 H 2.681780 8.075579 6.723765 8.395234 6.166053 36 37 38 39 40 36 H 0.000000 37 H 1.771298 0.000000 38 H 4.029595 4.858975 0.000000 39 H 3.334619 4.858393 2.360827 0.000000 40 H 4.806197 6.008609 6.108832 4.957005 0.000000 41 H 4.623052 6.385741 4.757650 2.501888 4.304361 42 H 6.452624 7.242954 4.472784 5.213254 4.911053 43 H 6.827164 5.585509 6.728732 8.424845 9.396116 44 H 7.349077 8.381152 3.628533 4.594247 7.492157 45 H 8.022073 6.741015 7.522427 9.391489 11.221281 46 H 5.602260 5.019924 4.374685 6.070953 9.494929 47 H 9.770488 8.560365 8.874467 10.824340 13.322385 48 H 7.920424 7.297749 6.442206 8.126736 11.924932 41 42 43 44 45 41 H 0.000000 42 H 6.128327 0.000000 43 H 10.559548 7.783327 0.000000 44 H 5.886734 4.177766 9.288226 0.000000 45 H 11.728829 9.354963 2.259399 10.022072 0.000000 46 H 8.529355 7.971749 4.801333 7.234137 4.302735 47 H 13.270170 11.206035 4.706866 11.127322 2.454361 48 H 10.562758 10.101257 6.350329 8.714849 4.964435 46 47 48 46 H 0.000000 47 H 4.962382 0.000000 48 H 2.479575 4.311138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651236 0.0625378 0.0589492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.0905465670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.89D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89986.chk" B after Tr= 0.012359 -0.014914 -0.011888 Rot= 0.999999 0.000878 0.000221 -0.000928 Ang= 0.15 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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1641 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3241. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1630 728. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44310146 A.U. after 11 cycles NFock= 11 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 0.000114514 0.000066437 -0.000399315 2 9 -0.001001921 0.001586799 0.000103594 3 9 -0.000858944 -0.000172609 -0.000217974 4 8 0.000544544 -0.002741195 -0.000098930 5 7 -0.000770304 0.000590814 0.000331091 6 7 0.000886900 0.000542487 -0.000538110 7 7 -0.000385917 0.000386022 -0.000523164 8 7 -0.000822979 0.001615230 0.000051758 9 7 0.000187596 0.000014444 -0.000023809 10 6 -0.000109195 -0.001282388 -0.000348019 11 6 0.000063014 0.000422520 0.000414405 12 6 0.000798222 -0.000755487 -0.000733806 13 6 -0.000054211 0.000065049 -0.000280790 14 6 0.000168559 0.000463226 0.000140882 15 6 -0.000465427 -0.000147960 0.000464156 16 6 0.000167968 -0.000104227 0.000868332 17 6 0.000252832 0.000570349 0.000807203 18 6 -0.000153335 -0.000217521 -0.000478766 19 6 -0.000454568 -0.000038571 -0.000250074 20 6 -0.000585970 0.000037611 -0.000151053 21 6 0.000756786 -0.000330238 -0.001285664 22 6 -0.000278109 -0.000024514 0.000285703 23 6 0.001368589 0.000287617 0.000405054 24 6 -0.000394738 0.000044518 -0.000253449 25 6 -0.000609687 -0.000950611 0.001833065 26 6 -0.000046570 -0.000014626 0.000049118 27 6 -0.000110263 -0.000324742 0.000775518 28 6 0.000195499 0.000113358 -0.000237499 29 6 0.000242419 0.000143572 -0.000264245 30 6 0.000066470 -0.000094837 0.000296218 31 6 -0.000195404 0.000040813 -0.000098449 32 1 0.001080154 0.000026479 -0.000786482 33 1 0.000013526 -0.000022790 0.000455028 34 1 -0.000646775 -0.000377202 0.000400821 35 1 0.000075575 -0.000068675 -0.000359743 36 1 0.000100471 -0.000029851 -0.000045018 37 1 0.000089889 -0.000014359 -0.000047404 38 1 0.001267321 0.001294120 0.000239520 39 1 -0.000371570 -0.000578733 -0.000438252 40 1 0.000063054 -0.000040058 -0.000015400 41 1 0.000117495 0.000008273 0.000045300 42 1 -0.000002241 0.000111728 -0.000113405 43 1 -0.000157575 0.000022896 0.000030287 44 1 -0.000050799 -0.000141561 0.000129135 45 1 0.000045192 0.000034251 -0.000091893 46 1 -0.000066049 0.000032584 -0.000121727 47 1 -0.000056349 -0.000002937 -0.000033517 48 1 -0.000017688 -0.000045507 0.000109768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741195 RMS 0.000551293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161621 RMS 0.000694624 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= 3.23D-04 DEPred=-4.10D-04 R=-7.87D-01 Trust test=-7.87D-01 RLast= 3.46D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00701 Eigenvalues --- 0.00947 0.01105 0.01143 0.01327 0.01567 Eigenvalues --- 0.01575 0.01644 0.01655 0.01668 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02417 Eigenvalues --- 0.02439 0.02469 0.02507 0.03565 0.04610 Eigenvalues --- 0.04808 0.04981 0.05409 0.05506 0.05601 Eigenvalues --- 0.05732 0.06357 0.06890 0.09285 0.12685 Eigenvalues --- 0.14683 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 0.16960 Eigenvalues --- 0.17016 0.18299 0.18586 0.21332 0.22050 Eigenvalues --- 0.22351 0.22703 0.23278 0.23566 0.23689 Eigenvalues --- 0.23915 0.24027 0.24541 0.24646 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26665 0.27225 0.28186 Eigenvalues --- 0.28409 0.28549 0.31167 0.31992 0.34294 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34933 Eigenvalues --- 0.35237 0.35361 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37499 0.40385 0.41085 0.41845 Eigenvalues --- 0.42187 0.42527 0.42980 0.44525 0.44737 Eigenvalues --- 0.46042 0.46107 0.46453 0.46686 0.46716 Eigenvalues --- 0.47091 0.47555 0.47618 0.48106 0.50214 Eigenvalues --- 0.51689 0.51872 0.53624 0.54717 0.56606 Eigenvalues --- 0.59888 0.64646 1.25100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27406739D-03. DidBck=T Rises=T En-DIIS coefs: 0.42762 0.57238 Iteration 1 RMS(Cart)= 0.07643134 RMS(Int)= 0.00189941 Iteration 2 RMS(Cart)= 0.00332286 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34182 -0.00045 0.00187 -0.00409 -0.00222 3.33960 R2 3.25928 -0.00035 0.00196 -0.00415 -0.00218 3.25710 R3 2.57462 -0.00058 0.00170 -0.00363 -0.00193 2.57268 R4 2.54712 0.00090 -0.00254 0.00541 0.00287 2.54999 R5 2.67374 0.00027 -0.00341 0.00673 0.00332 2.67706 R6 1.84807 0.00099 -0.00004 0.00073 0.00069 1.84876 R7 2.57607 -0.00033 -0.00162 0.00292 0.00130 2.57737 R8 2.75344 0.00184 -0.00083 0.00325 0.00242 2.75586 R9 2.54664 0.00007 0.00232 -0.00439 -0.00207 2.54457 R10 2.45487 0.00077 -0.00216 0.00454 0.00237 2.45724 R11 2.61818 -0.00032 -0.00188 0.00340 0.00151 2.61969 R12 2.50744 0.00044 0.00089 -0.00146 -0.00057 2.50687 R13 2.50878 -0.00001 -0.00346 0.00662 0.00315 2.51193 R14 2.56883 -0.00083 -0.00162 0.00255 0.00094 2.56977 R15 2.20044 0.00018 -0.00074 0.00147 0.00073 2.20117 R16 2.97501 -0.00056 -0.00146 0.00207 0.00061 2.97562 R17 2.94051 0.00034 -0.00081 0.00198 0.00116 2.94167 R18 2.91529 0.00083 -0.00020 0.00136 0.00117 2.91646 R19 2.91040 0.00003 -0.00055 0.00108 0.00053 2.91093 R20 2.85867 -0.00037 -0.00134 0.00218 0.00084 2.85950 R21 2.06589 -0.00120 0.00104 -0.00316 -0.00212 2.06377 R22 2.06296 0.00009 0.00040 -0.00068 -0.00028 2.06268 R23 2.05737 0.00074 0.00087 -0.00095 -0.00008 2.05729 R24 2.64184 0.00086 -0.00047 0.00155 0.00109 2.64292 R25 2.64755 0.00006 -0.00068 0.00137 0.00069 2.64824 R26 2.06073 0.00028 -0.00017 0.00060 0.00043 2.06116 R27 2.06479 -0.00007 0.00018 -0.00041 -0.00023 2.06456 R28 2.06579 0.00003 0.00030 -0.00054 -0.00024 2.06555 R29 2.62193 0.00020 -0.00000 0.00016 0.00016 2.62209 R30 2.63525 0.00017 -0.00021 0.00051 0.00030 2.63555 R31 2.04676 -0.00016 0.00020 -0.00053 -0.00033 2.04643 R32 2.59738 0.00033 0.00027 -0.00031 -0.00004 2.59734 R33 2.78636 -0.00020 -0.00021 0.00021 -0.00000 2.78636 R34 2.62670 -0.00041 0.00009 -0.00048 -0.00039 2.62631 R35 2.04670 -0.00003 -0.00014 0.00023 0.00009 2.04679 R36 2.62503 -0.00039 -0.00001 -0.00028 -0.00030 2.62474 R37 2.04844 -0.00008 -0.00015 0.00020 0.00006 2.04850 R38 2.04244 -0.00013 0.00022 -0.00055 -0.00033 2.04211 R39 2.04093 -0.00008 -0.00023 0.00037 0.00014 2.04106 R40 2.65894 0.00014 -0.00129 0.00258 0.00129 2.66023 R41 2.65950 -0.00050 -0.00167 0.00282 0.00115 2.66065 R42 2.04340 -0.00019 -0.00038 0.00055 0.00017 2.04357 R43 2.62176 0.00022 0.00040 -0.00061 -0.00021 2.62155 R44 2.04937 -0.00010 0.00067 -0.00137 -0.00070 2.04866 R45 2.62332 0.00029 0.00065 -0.00104 -0.00039 2.62293 R46 2.04656 0.00012 0.00067 -0.00117 -0.00050 2.04606 R47 2.65881 -0.00023 -0.00133 0.00239 0.00106 2.65986 R48 2.04934 -0.00006 0.00019 -0.00042 -0.00023 2.04911 R49 2.65609 -0.00004 -0.00088 0.00165 0.00077 2.65686 R50 2.04977 -0.00012 0.00005 -0.00022 -0.00016 2.04961 R51 2.70494 0.00006 0.00155 -0.00292 -0.00137 2.70357 A1 1.55754 -0.00001 -0.00191 0.00359 0.00168 1.55923 A2 1.87733 0.00113 0.00172 -0.00093 0.00079 1.87813 A3 2.09798 0.00251 0.00055 0.00231 0.00287 2.10085 A4 1.90667 -0.00072 -0.00099 0.00090 -0.00008 1.90659 A5 2.27826 -0.00179 0.00035 -0.00310 -0.00274 2.27552 A6 1.96421 -0.00041 0.00089 -0.00219 -0.00130 1.96291 A7 1.79519 -0.00046 -0.00284 0.00480 0.00196 1.79715 A8 1.79747 -0.00152 -0.00382 0.00501 0.00120 1.79867 A9 1.87692 -0.00299 -0.00381 0.00026 -0.00355 1.87338 A10 1.90244 0.00223 0.00095 0.00265 0.00361 1.90605 A11 1.92718 0.00092 0.00269 -0.00158 0.00111 1.92829 A12 1.91951 0.00027 -0.00004 -0.00061 -0.00065 1.91886 A13 1.90540 0.00274 0.00093 0.00369 0.00462 1.91001 A14 1.93163 -0.00316 -0.00081 -0.00429 -0.00510 1.92653 A15 1.94566 -0.00019 -0.00257 0.00394 0.00139 1.94705 A16 1.98111 -0.00023 -0.00325 0.00477 0.00154 1.98266 A17 1.84930 0.00047 0.00210 -0.00111 0.00098 1.85028 A18 1.91927 0.00002 -0.00153 0.00167 0.00017 1.91944 A19 1.89481 0.00002 0.00445 -0.00757 -0.00312 1.89169 A20 1.86895 -0.00007 0.00148 -0.00279 -0.00131 1.86764 A21 1.95286 0.00245 0.00114 0.00179 0.00292 1.95578 A22 1.88531 0.00017 0.00366 -0.00187 0.00176 1.88707 A23 1.87862 -0.00165 -0.00211 -0.00261 -0.00472 1.87389 A24 1.89389 -0.00024 -0.00183 0.00656 0.00472 1.89861 A25 1.94500 -0.00101 -0.00197 -0.00098 -0.00294 1.94206 A26 1.90693 0.00030 0.00133 -0.00313 -0.00179 1.90514 A27 2.14709 0.00029 0.00106 -0.00164 -0.00060 2.14649 A28 2.10860 0.00019 -0.00097 0.00210 0.00111 2.10970 A29 2.02745 -0.00048 -0.00009 -0.00035 -0.00045 2.02699 A30 1.92672 0.00032 -0.00385 0.00800 0.00416 1.93087 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91810 -0.00001 0.00104 -0.00202 -0.00098 1.91712 A33 1.89989 -0.00020 0.00078 -0.00190 -0.00112 1.89877 A34 1.89642 -0.00015 0.00086 -0.00196 -0.00111 1.89531 A35 1.88954 -0.00003 0.00101 -0.00199 -0.00098 1.88856 A36 1.97750 0.00024 0.00086 -0.00129 -0.00042 1.97707 A37 2.10738 -0.00036 0.00061 -0.00167 -0.00106 2.10632 A38 2.19764 0.00012 -0.00130 0.00262 0.00132 2.19896 A39 2.08090 0.00058 0.00003 0.00072 0.00073 2.08163 A40 2.04037 -0.00057 -0.00007 -0.00065 -0.00073 2.03964 A41 2.16189 -0.00001 0.00005 -0.00003 0.00002 2.16191 A42 2.13323 0.00025 -0.00026 0.00089 0.00063 2.13385 A43 2.05712 0.00044 -0.00234 0.00545 0.00311 2.06023 A44 2.09283 -0.00069 0.00259 -0.00634 -0.00375 2.08908 A45 1.99826 0.00011 -0.00054 0.00116 0.00062 1.99888 A46 2.07785 -0.00022 -0.00303 0.00550 0.00248 2.08032 A47 2.20708 0.00011 0.00357 -0.00666 -0.00310 2.20398 A48 2.04669 0.00007 0.00068 -0.00123 -0.00055 2.04614 A49 2.11181 -0.00007 0.00043 -0.00093 -0.00051 2.11131 A50 2.12469 0.00001 -0.00111 0.00217 0.00105 2.12574 A51 2.06794 0.00001 0.00116 -0.00229 -0.00113 2.06681 A52 2.12150 -0.00010 0.00065 -0.00142 -0.00076 2.12074 A53 2.09374 0.00010 -0.00181 0.00370 0.00190 2.09563 A54 1.92650 0.00138 0.00311 -0.00395 -0.00084 1.92566 A55 2.14415 -0.00059 -0.00057 0.00030 -0.00028 2.14387 A56 2.21252 -0.00079 -0.00253 0.00364 0.00110 2.21362 A57 1.92724 0.00008 0.00070 -0.00129 -0.00059 1.92665 A58 2.10534 -0.00017 0.00031 -0.00088 -0.00057 2.10477 A59 2.25058 0.00009 -0.00100 0.00216 0.00116 2.25174 A60 2.06941 -0.00008 0.00045 -0.00092 -0.00047 2.06894 A61 2.08463 -0.00008 0.00108 -0.00213 -0.00105 2.08358 A62 2.12915 0.00016 -0.00154 0.00306 0.00152 2.13066 A63 2.12335 0.00032 0.00287 -0.00505 -0.00218 2.12117 A64 2.08940 -0.00016 -0.00261 0.00477 0.00217 2.09156 A65 2.07044 -0.00015 -0.00026 0.00028 0.00002 2.07045 A66 1.99890 0.00132 0.00454 -0.00678 -0.00224 1.99666 A67 2.12511 -0.00064 -0.00163 0.00223 0.00059 2.12570 A68 2.15915 -0.00068 -0.00290 0.00455 0.00165 2.16081 A69 2.11079 0.00008 0.00029 -0.00045 -0.00015 2.11063 A70 2.10025 0.00001 -0.00094 0.00184 0.00089 2.10114 A71 2.07213 -0.00008 0.00065 -0.00138 -0.00074 2.07139 A72 2.11066 0.00014 -0.00103 0.00216 0.00113 2.11179 A73 2.07467 0.00000 -0.00237 0.00458 0.00221 2.07688 A74 2.09785 -0.00014 0.00340 -0.00674 -0.00334 2.09451 A75 2.09244 0.00001 0.00126 -0.00237 -0.00112 2.09133 A76 2.09814 -0.00001 0.00156 -0.00301 -0.00144 2.09670 A77 2.09259 0.00000 -0.00282 0.00538 0.00256 2.09516 A78 2.09236 0.00002 0.00245 -0.00467 -0.00222 2.09014 A79 2.09897 -0.00003 0.00028 -0.00057 -0.00029 2.09868 A80 2.09185 0.00001 -0.00273 0.00524 0.00251 2.09436 A81 2.08967 -0.00009 -0.00271 0.00506 0.00235 2.09202 A82 2.09577 0.00013 0.00080 -0.00136 -0.00056 2.09521 A83 2.09774 -0.00004 0.00191 -0.00370 -0.00179 2.09595 A84 3.14303 -0.00015 -0.00159 0.00010 -0.00149 3.14154 A85 3.14037 0.00005 0.00046 0.00008 0.00054 3.14091 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11076 0.00001 0.00524 -0.00908 -0.00384 3.10692 D3 -0.00205 -0.00007 -0.00130 0.00112 -0.00019 -0.00224 D4 3.13349 -0.00003 -0.00023 -0.00014 -0.00036 3.13313 D5 -2.80078 0.00155 0.01722 -0.01245 0.00478 -2.79600 D6 -0.72037 0.00141 0.01553 -0.01155 0.00397 -0.71640 D7 1.40506 -0.00048 0.01687 -0.01616 0.00070 1.40576 D8 3.11441 0.00010 0.00032 0.00117 0.00151 3.11591 D9 -0.00461 0.00017 0.00327 -0.00358 -0.00030 -0.00491 D10 -1.00365 -0.00062 -0.00037 -0.00288 -0.00325 -1.00690 D11 1.07985 0.00066 0.00043 0.00508 0.00550 1.08535 D12 3.13698 0.00022 0.00281 -0.00101 0.00180 3.13877 D13 2.10989 -0.00067 -0.00406 0.00311 -0.00095 2.10895 D14 -2.08979 0.00060 -0.00326 0.01106 0.00780 -2.08199 D15 -0.03266 0.00016 -0.00088 0.00498 0.00410 -0.02857 D16 -0.00025 -0.00021 -0.00329 0.00302 -0.00027 -0.00052 D17 -3.13593 -0.00003 -0.00355 0.00591 0.00236 -3.13358 D18 -3.11617 -0.00021 0.00006 -0.00249 -0.00241 -3.11859 D19 0.03133 -0.00003 -0.00020 0.00040 0.00021 0.03154 D20 -0.00837 0.00004 0.00132 -0.00183 -0.00051 -0.00888 D21 -3.11077 0.00006 -0.00429 0.00836 0.00407 -3.10669 D22 0.00688 -0.00011 -0.00241 0.00279 0.00037 0.00725 D23 -3.13228 -0.00005 -0.00076 0.00081 0.00006 -3.13222 D24 0.00815 -0.00007 -0.00229 0.00305 0.00077 0.00892 D25 -3.13966 -0.00003 -0.00174 0.00283 0.00109 -3.13857 D26 0.00488 0.00015 0.00174 -0.00105 0.00069 0.00557 D27 3.14028 -0.00004 0.00202 -0.00409 -0.00207 3.13821 D28 -0.00835 -0.00005 0.00041 -0.00133 -0.00092 -0.00928 D29 3.13960 -0.00009 -0.00015 -0.00110 -0.00125 3.13834 D30 -0.94361 0.00029 0.02880 -0.03653 -0.00772 -0.95133 D31 1.23530 -0.00001 0.02222 -0.02738 -0.00516 1.23014 D32 -3.00183 0.00008 0.02359 -0.02889 -0.00530 -3.00713 D33 -3.01307 -0.00079 0.02991 -0.03953 -0.00962 -3.02269 D34 -0.83416 -0.00108 0.02333 -0.03038 -0.00706 -0.84122 D35 1.21189 -0.00100 0.02469 -0.03189 -0.00720 1.20470 D36 1.14763 0.00120 0.03033 -0.03619 -0.00585 1.14178 D37 -2.95664 0.00090 0.02375 -0.02704 -0.00330 -2.95994 D38 -0.91059 0.00099 0.02512 -0.02855 -0.00343 -0.91402 D39 1.09764 0.00243 0.03780 0.01117 0.04898 1.14662 D40 -0.98080 0.00089 0.03376 0.00817 0.04192 -0.93888 D41 -3.08119 0.00130 0.03451 0.00838 0.04290 -3.03830 D42 -3.13185 0.00028 0.03372 0.01271 0.04644 -3.08541 D43 1.07290 -0.00126 0.02969 0.00970 0.03938 1.11228 D44 -1.02750 -0.00085 0.03043 0.00992 0.04035 -0.98714 D45 -1.02509 0.00183 0.03434 0.01413 0.04848 -0.97660 D46 -3.10353 0.00029 0.03030 0.01113 0.04143 -3.06210 D47 1.07926 0.00071 0.03105 0.01135 0.04240 1.12166 D48 3.09972 0.00077 0.05897 0.04957 0.10854 -3.07492 D49 -0.03039 0.00015 0.05780 0.03707 0.09487 0.06448 D50 1.03976 0.00222 0.06146 0.04795 0.10940 1.14917 D51 -2.09035 0.00159 0.06029 0.03545 0.09573 -1.99461 D52 -1.07536 0.00211 0.06141 0.04904 0.11045 -0.96491 D53 2.07771 0.00148 0.06024 0.03653 0.09678 2.17449 D54 1.13591 -0.00033 -0.00751 0.00794 0.00043 1.13634 D55 -0.96917 -0.00033 -0.00612 0.00527 -0.00085 -0.97002 D56 -3.05574 -0.00032 -0.00821 0.00926 0.00105 -3.05469 D57 -1.07717 0.00009 -0.00023 -0.00254 -0.00276 -1.07994 D58 3.10093 0.00009 0.00116 -0.00520 -0.00404 3.09689 D59 1.01436 0.00010 -0.00093 -0.00121 -0.00214 1.01223 D60 -3.11666 0.00015 -0.00373 0.00425 0.00052 -3.11614 D61 1.06145 0.00015 -0.00234 0.00158 -0.00076 1.06069 D62 -1.02512 0.00016 -0.00443 0.00557 0.00115 -1.02397 D63 1.96692 0.00024 -0.00069 0.00139 0.00070 1.96762 D64 -1.21656 0.00023 0.00530 -0.00948 -0.00417 -1.22073 D65 -2.12322 -0.00016 -0.00772 0.01158 0.00386 -2.11937 D66 0.97648 -0.00017 -0.00173 0.00071 -0.00102 0.97546 D67 -0.06764 -0.00016 -0.00239 0.00186 -0.00053 -0.06817 D68 3.03206 -0.00017 0.00361 -0.00901 -0.00540 3.02666 D69 -0.00372 0.00073 0.00453 -0.00083 0.00371 -0.00001 D70 -3.13778 -0.00026 0.00025 -0.00703 -0.00677 3.13863 D71 3.12689 0.00133 0.00564 0.01115 0.01679 -3.13951 D72 -0.00718 0.00035 0.00136 0.00495 0.00631 -0.00087 D73 3.13786 0.00019 -0.00059 0.00651 0.00592 -3.13940 D74 -0.00061 0.00060 0.00241 0.00745 0.00988 0.00926 D75 0.00699 -0.00040 -0.00169 -0.00516 -0.00685 0.00014 D76 -3.13148 0.00001 0.00131 -0.00422 -0.00290 -3.13437 D77 -3.13163 -0.00104 -0.00452 -0.00749 -0.01200 3.13956 D78 0.00881 -0.00083 -0.00367 -0.00562 -0.00929 -0.00048 D79 0.00260 -0.00007 -0.00033 -0.00142 -0.00175 0.00085 D80 -3.14015 0.00014 0.00051 0.00045 0.00096 -3.13919 D81 -0.00240 0.00018 0.00100 0.00194 0.00294 0.00055 D82 3.13985 0.00021 0.00089 0.00223 0.00312 -3.14021 D83 3.13601 -0.00023 -0.00208 0.00100 -0.00106 3.13495 D84 -0.00492 -0.00020 -0.00219 0.00130 -0.00088 -0.00581 D85 -0.00209 0.00011 0.00236 -0.00242 -0.00006 -0.00215 D86 -3.13699 0.00007 0.00116 -0.00101 0.00015 -3.13685 D87 3.13685 0.00005 0.00054 -0.00025 0.00029 3.13714 D88 0.00195 0.00001 -0.00066 0.00115 0.00049 0.00245 D89 -3.04697 -0.00004 0.00064 -0.00213 -0.00149 -3.04847 D90 0.09588 -0.00006 0.00063 -0.00242 -0.00180 0.09409 D91 0.09737 0.00002 0.00253 -0.00438 -0.00186 0.09552 D92 -3.04295 0.00000 0.00251 -0.00467 -0.00216 -3.04511 D93 -3.14117 0.00001 -0.00039 0.00093 0.00055 -3.14063 D94 0.00254 -0.00017 -0.00045 -0.00217 -0.00263 -0.00009 D95 0.00159 -0.00021 -0.00124 -0.00095 -0.00219 -0.00060 D96 -3.13789 -0.00038 -0.00131 -0.00406 -0.00536 3.13993 D97 3.14111 -0.00006 0.00006 -0.00122 -0.00116 3.13995 D98 -0.00262 0.00012 0.00013 0.00192 0.00204 -0.00058 D99 -0.00113 -0.00009 0.00017 -0.00151 -0.00134 -0.00246 D100 3.13833 0.00008 0.00024 0.00162 0.00187 3.14019 D101 -3.13607 -0.00002 0.00026 -0.00075 -0.00049 -3.13656 D102 0.01211 -0.00001 0.00107 -0.00215 -0.00108 0.01104 D103 0.00427 0.00000 0.00027 -0.00046 -0.00019 0.00408 D104 -3.13073 0.00001 0.00108 -0.00186 -0.00077 -3.13151 D105 3.13711 0.00001 -0.00046 0.00110 0.00064 3.13775 D106 -0.00229 0.00001 -0.00065 0.00139 0.00074 -0.00155 D107 -0.00326 -0.00000 -0.00048 0.00083 0.00035 -0.00291 D108 3.14053 -0.00001 -0.00066 0.00111 0.00045 3.14098 D109 -0.00240 0.00000 0.00012 -0.00023 -0.00010 -0.00250 D110 -3.14080 0.00001 0.00040 -0.00065 -0.00025 -3.14105 D111 3.13271 -0.00001 -0.00069 0.00116 0.00048 3.13318 D112 -0.00569 -0.00000 -0.00041 0.00074 0.00033 -0.00536 D113 0.00040 0.00000 0.00029 -0.00051 -0.00021 0.00018 D114 -3.13965 -0.00001 -0.00007 0.00005 -0.00003 -3.13968 D115 3.13976 0.00001 0.00047 -0.00078 -0.00030 3.13946 D116 -0.00029 -0.00000 0.00011 -0.00022 -0.00012 -0.00041 D117 -0.00055 -0.00000 -0.00031 0.00055 0.00024 -0.00030 D118 -3.14141 0.00001 0.00016 -0.00013 0.00003 -3.14138 D119 3.13786 -0.00001 -0.00058 0.00096 0.00038 3.13824 D120 -0.00300 0.00001 -0.00010 0.00027 0.00017 -0.00283 D121 0.00154 -0.00000 0.00010 -0.00019 -0.00008 0.00146 D122 -3.14079 -0.00001 -0.00037 0.00050 0.00013 -3.14066 D123 -3.14159 0.00001 0.00047 -0.00074 -0.00027 3.14132 D124 -0.00073 -0.00000 -0.00000 -0.00006 -0.00006 -0.00079 Item Value Threshold Converged? Maximum Force 0.003162 0.000002 NO RMS Force 0.000695 0.000001 NO Maximum Displacement 0.479264 0.000006 NO RMS Displacement 0.077178 0.000004 NO Predicted change in Energy=-6.861208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.786638 -1.762072 2.583667 2 9 0 -3.608426 -1.079661 1.751234 3 9 0 -7.033872 -1.141647 -1.461249 4 8 0 -0.876792 0.288613 -1.261057 5 7 0 -2.149167 2.069859 0.724740 6 7 0 1.558451 -1.015047 0.243473 7 7 0 -1.805283 2.792274 -0.379814 8 7 0 -3.499577 3.801991 0.719883 9 7 0 8.679869 0.984442 -1.671838 10 6 0 -1.573675 -0.208204 -0.132164 11 6 0 -0.889006 -1.564193 0.282550 12 6 0 -1.463086 0.820037 1.031323 13 6 0 -3.054399 -0.466573 -0.482234 14 6 0 -0.827027 -2.551328 -0.898363 15 6 0 0.489117 -1.388372 0.882206 16 6 0 -3.997854 -0.885951 0.461178 17 6 0 -3.526673 -0.285178 -1.789115 18 6 0 2.679953 -0.988785 1.057916 19 6 0 -5.333582 -1.120287 0.167555 20 6 0 -4.858846 -0.507681 -2.136860 21 6 0 -3.159744 2.689601 1.363331 22 6 0 2.448873 -1.365298 2.359440 23 6 0 -5.740090 -0.922504 -1.146648 24 6 0 3.974277 -0.573856 0.486388 25 6 0 -2.648239 3.815837 -0.340428 26 6 0 5.163803 -0.634573 1.236756 27 6 0 4.036075 -0.102932 -0.839037 28 6 0 6.373941 -0.235362 0.688396 29 6 0 5.240797 0.298140 -1.399671 30 6 0 6.420455 0.235196 -0.637340 31 6 0 7.665921 0.647870 -1.207715 32 1 0 -1.522840 -1.996342 1.059847 33 1 0 -0.408783 1.044706 1.202767 34 1 0 -1.898324 0.426949 1.948524 35 1 0 -0.180317 -2.166137 -1.687705 36 1 0 -1.823715 -2.722042 -1.311964 37 1 0 -0.429061 -3.511159 -0.559113 38 1 0 -1.069050 1.245370 -1.330078 39 1 0 -2.820518 0.032675 -2.546107 40 1 0 -6.025061 -1.442411 0.936472 41 1 0 -5.210829 -0.364754 -3.152130 42 1 0 -3.599330 2.307819 2.273706 43 1 0 3.144397 -1.425401 3.183585 44 1 0 -2.639789 4.590267 -1.095174 45 1 0 5.150568 -1.001350 2.256846 46 1 0 3.124846 -0.054289 -1.421783 47 1 0 7.282481 -0.288061 1.277951 48 1 0 5.274095 0.660616 -2.421371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.524954 0.000000 3 F 8.826475 4.696549 0.000000 4 O 4.664141 4.290442 6.324188 0.000000 5 N 5.172839 3.619752 6.241207 2.955532 0.000000 6 N 2.574927 5.382763 8.760715 3.145402 4.847133 7 N 6.020161 4.773319 6.631997 2.811940 1.363884 8 N 7.266645 4.990597 6.456635 4.811128 2.196340 9 N 9.378473 12.922079 15.858319 9.590761 11.144045 10 C 3.919353 2.906344 5.696625 1.416641 2.501009 11 C 2.853433 3.128425 6.401465 2.411589 3.871676 12 C 3.760096 2.954591 6.410521 2.425111 1.458340 13 C 5.082483 2.381429 4.153360 2.432867 2.951223 14 C 3.918083 4.113678 6.389755 2.863440 5.073252 15 C 1.767241 4.200044 7.883402 3.044924 4.352552 16 C 5.306968 1.361405 3.602571 3.753228 3.496273 17 C 6.317205 3.629319 3.625118 2.762236 3.709877 18 C 2.551574 6.327136 10.036332 4.433939 5.725968 19 C 6.611095 2.342190 2.354665 4.887628 4.541804 20 C 7.465143 4.124074 2.364128 4.154259 4.709015 21 C 6.072935 3.815641 6.137229 4.226586 1.346530 22 C 1.723581 6.094453 10.225954 5.186855 5.967790 23 C 7.564278 3.600891 1.349396 5.013139 5.034983 24 C 3.996433 7.704093 11.193526 5.227838 6.674025 25 C 7.173687 5.409520 6.713171 4.053010 2.105254 26 C 4.716460 8.798567 12.502785 6.601525 7.813812 27 C 5.002649 8.130307 11.135969 4.946481 6.739707 28 C 6.094330 10.074230 13.609254 7.526490 8.829425 29 C 6.320680 9.493960 12.358976 6.119167 7.890735 30 C 6.789982 10.392910 13.549665 7.324049 8.869029 31 C 8.216261 11.783490 14.810489 8.550431 10.104078 32 H 2.776796 2.380754 6.120286 3.320390 4.127781 33 H 3.348719 3.879621 7.467860 2.619378 2.075666 34 H 3.521965 2.287628 6.360888 3.371065 2.063910 35 H 4.398055 4.975807 6.933403 2.587065 5.257369 36 H 4.786588 3.907146 5.446620 3.156469 5.216934 37 H 3.796616 4.621498 7.074742 3.889917 5.979532 38 H 5.273110 4.620463 6.426053 0.978321 2.463475 39 H 6.522826 4.508351 4.506473 2.344125 3.911428 40 H 7.015317 2.575957 2.618631 5.859203 5.234829 41 H 8.415550 5.207857 2.605020 4.773564 5.507380 42 H 5.991394 3.427547 6.135535 4.897343 2.135157 43 H 2.456070 6.911713 11.191612 6.233992 6.803278 44 H 8.101017 6.417817 7.231653 4.651871 3.147260 45 H 4.441778 8.773924 12.739878 7.097092 8.066338 46 H 4.942405 7.513745 10.216822 4.019518 6.077399 47 H 6.787752 10.929889 14.601020 8.564628 9.737649 48 H 7.145425 9.966864 12.476219 6.270417 8.184669 6 7 8 9 10 6 N 0.000000 7 N 5.118485 0.000000 8 N 7.001034 2.258206 0.000000 9 N 7.640744 10.718022 12.727836 0.000000 10 C 3.256120 3.019576 4.529541 10.436866 0.000000 11 C 2.508612 4.500788 5.983500 10.093491 1.574632 12 C 3.621869 2.449107 3.624408 10.498269 1.556667 13 C 4.701687 3.491542 4.456894 11.883335 1.543323 14 C 3.058505 5.457102 7.079965 10.172561 2.575806 15 C 1.300318 4.933029 6.547969 8.901787 2.583961 16 C 5.562067 4.363941 4.721442 12.991258 2.586125 17 C 5.524727 3.797371 4.795910 12.272952 2.562345 18 C 1.386280 6.039935 7.826390 6.880710 4.485415 19 C 6.893255 5.296852 5.281805 14.289509 3.880545 20 C 6.863316 4.827128 5.346201 13.628627 3.860160 21 C 6.102448 2.209901 1.329256 12.340837 3.626209 22 C 2.322249 6.548798 8.048172 7.784458 4.871124 23 C 7.430324 5.465375 5.551999 14.554982 4.347231 24 C 2.467766 6.744216 8.663778 5.406370 5.594290 25 C 6.432311 1.326577 1.359863 11.752255 4.170248 26 C 3.758980 7.932512 9.747021 4.841885 6.888348 27 C 2.853490 6.535639 8.629294 4.841566 5.655090 28 C 4.898450 8.786772 10.667125 3.517944 7.989910 29 C 4.240761 7.543743 9.652131 3.517428 6.949820 30 C 5.096864 8.617873 10.628787 2.595479 8.022339 31 C 6.494030 9.746158 11.761482 1.164810 9.341296 32 H 3.335230 5.008318 6.135449 10.974627 2.149631 33 H 3.005468 2.740214 4.169989 9.532606 2.169976 34 H 4.115319 3.320328 3.932490 11.194463 2.199564 35 H 2.842142 5.379307 7.241030 9.403685 2.862631 36 H 4.095395 5.592578 7.035618 11.144183 2.788159 37 H 3.290125 6.454410 8.034056 10.218669 3.521639 38 H 3.806483 1.959069 4.079964 9.758397 1.950005 39 H 5.296682 3.652248 5.033444 11.572774 2.727591 40 H 7.627093 6.121413 5.824838 15.130363 4.741318 41 H 7.601063 5.408355 5.939919 14.034354 4.730073 42 H 6.462662 3.239517 2.157977 12.965238 4.027638 43 H 3.365691 7.415250 8.805557 7.747511 5.893723 44 H 7.129989 2.107348 2.157555 11.894082 5.008922 45 H 4.117907 8.350295 10.012959 5.642154 7.179965 46 H 2.479864 5.787469 7.958681 5.656834 4.874721 47 H 5.862010 9.737766 11.545247 3.503314 8.968071 48 H 4.869831 7.670040 9.834279 3.502279 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.564134 0.000000 13 C 2.545307 2.545289 0.000000 14 C 1.540400 3.936288 3.079051 0.000000 15 C 1.513184 2.951340 3.907418 2.501025 0.000000 16 C 3.186982 3.108136 1.398575 3.830923 4.534600 17 C 3.589562 3.665346 1.401386 3.635514 4.947682 18 C 3.697263 4.520765 5.960500 4.308999 2.233899 19 C 4.468169 4.414940 2.458504 4.846968 5.872514 20 C 4.767535 4.830259 2.448572 4.686783 6.204118 21 C 4.941568 2.546398 3.657682 6.166373 5.493226 22 C 3.936301 4.673650 6.258499 4.769849 2.454260 23 C 5.097783 5.106150 2.803972 5.181979 6.567824 24 C 4.967277 5.639575 7.095916 5.374053 3.600895 25 C 5.694535 3.501586 4.303964 6.645968 6.198519 26 C 6.197677 6.787765 8.397737 6.642493 4.748326 27 C 5.258295 5.881403 7.108753 5.444991 4.146799 28 C 7.394654 7.915205 9.503548 7.728871 5.999846 29 C 6.623643 7.150117 8.380738 6.722296 5.534415 30 C 7.583681 8.079399 9.502073 7.769095 6.334490 31 C 8.961077 9.401155 10.802480 9.080789 7.747294 32 H 1.092102 2.817158 2.657796 2.150988 2.109302 33 H 2.807804 1.091524 3.481735 4.185825 2.613207 34 H 2.785469 1.088673 2.836102 4.257062 3.183128 35 H 2.178642 4.237434 3.549933 1.090718 2.767219 36 H 2.181002 4.262320 2.700033 1.092518 3.455756 37 H 2.170397 4.728420 4.020922 1.093043 2.725192 38 H 3.244477 2.431540 2.755213 3.828821 3.776067 39 H 3.779156 3.906477 2.136239 3.655972 4.972563 40 H 5.178948 5.093063 3.433631 5.622800 6.514629 41 H 5.649233 5.740260 3.433497 5.392429 7.057836 42 H 5.128649 2.884536 3.948342 6.431096 5.684497 43 H 4.970273 5.559058 7.265167 5.805361 3.514004 44 H 6.545283 4.485671 5.110697 7.370700 7.031657 45 H 6.378957 6.968485 8.666604 6.934653 4.875299 46 H 4.614712 5.275537 6.263848 4.703878 3.746359 47 H 8.330218 8.818937 10.487192 8.696139 6.893264 48 H 7.088356 7.572062 8.625232 7.061149 6.165062 16 17 18 19 20 16 C 0.000000 17 C 2.376291 0.000000 18 C 6.705205 6.864608 0.000000 19 C 1.387551 2.791216 8.063918 0.000000 20 C 2.763005 1.394675 8.201923 2.431253 0.000000 21 C 3.781650 4.349926 6.908390 4.546504 5.035960 22 C 6.737466 7.354203 1.374454 8.088942 8.622933 23 C 2.371040 2.391268 8.704115 1.389783 1.388952 24 C 7.978277 7.843819 1.474478 9.329334 9.214655 25 C 4.956899 4.437191 7.309541 5.642201 5.177524 26 C 9.197862 9.208818 2.515345 10.562869 10.575957 27 C 8.176044 7.624370 2.494441 9.478329 8.998210 28 C 10.394663 10.206013 3.788105 11.752466 11.585842 29 C 9.498290 8.795480 3.775425 10.783582 10.158523 30 C 10.535885 10.027099 4.285251 11.859282 11.402765 31 C 11.881980 11.246456 5.715908 13.191089 12.612232 32 H 2.777961 3.880723 4.321879 4.010663 4.854275 33 H 4.142321 4.521193 3.700858 5.478367 5.776337 34 H 2.888586 4.138670 4.874229 4.167348 5.131139 35 H 4.564007 3.840103 4.135908 5.576014 4.984060 36 H 3.352930 3.010987 5.376201 4.132041 3.846540 37 H 4.546316 4.638432 4.317768 5.504420 5.579710 38 H 4.040918 2.931416 4.974835 5.101517 4.252839 39 H 3.357641 1.082923 6.654888 3.874116 2.148080 40 H 2.155254 3.874269 8.717671 1.083116 3.417477 41 H 3.846941 2.168070 8.965397 3.406789 1.084017 42 H 3.693813 4.820314 7.195494 4.381257 5.382055 43 H 7.662523 8.398275 2.219191 9.003647 9.654079 44 H 5.852823 5.003806 8.003828 6.439055 5.656712 45 H 9.323699 9.600896 2.746185 10.690963 10.942428 46 H 7.414179 6.665654 2.687027 8.672217 8.028464 47 H 11.325658 11.235867 4.660761 12.692148 12.614316 48 H 9.832090 8.873995 4.642794 11.063317 10.204037 21 22 23 24 25 21 C 0.000000 22 C 6.992211 0.000000 23 C 5.099557 8.918959 0.000000 24 C 7.893886 2.541960 9.856840 0.000000 25 C 2.105431 7.753321 5.715016 7.988163 0.000000 26 C 8.963682 3.027412 11.165053 1.407732 9.128070 27 C 8.026735 3.787220 9.815280 1.407956 7.764369 28 C 9.995104 4.413083 12.271483 2.431825 9.943361 29 C 9.160915 4.969183 11.051420 2.433448 8.702476 30 C 10.089945 5.226446 12.226141 2.810893 9.754504 31 C 11.312558 6.632875 13.497812 4.241561 10.824514 32 H 4.972888 4.226306 4.879237 5.707067 6.083479 33 H 3.209244 3.913081 6.149187 4.726960 3.882755 34 H 2.655791 4.720076 5.114712 6.134076 4.157672 35 H 6.462507 4.892173 5.722800 4.952039 6.609827 36 H 6.182884 5.794391 4.313196 6.439370 6.660900 37 H 7.042857 4.626572 5.937454 5.395387 7.658815 38 H 3.702871 5.727469 5.152857 5.660767 3.174987 39 H 4.738990 7.333838 3.375611 7.465463 4.382581 40 H 5.046363 8.592924 2.165849 10.047075 6.378290 41 H 5.824553 9.489442 2.147827 9.881736 5.652422 42 H 1.080637 7.076715 5.168817 8.298077 3.164236 43 H 7.745241 1.080084 9.896360 2.947660 8.569940 44 H 3.150734 8.561400 6.324963 8.539049 1.081412 45 H 9.136891 2.728028 11.410365 2.168164 9.527461 46 H 7.401477 4.058734 8.911598 2.152347 7.033897 47 H 10.858813 5.068908 13.261544 3.413571 10.866477 48 H 9.464164 5.911206 11.200155 3.415920 8.777763 26 27 28 29 30 26 C 0.000000 27 C 2.421431 0.000000 28 C 1.387264 2.795748 0.000000 29 C 2.797611 1.387993 2.434885 0.000000 30 C 2.418245 2.416667 1.407539 1.405952 0.000000 31 C 3.725680 3.724971 2.458567 2.457719 1.430669 32 H 6.826192 6.171896 8.099270 7.553851 8.423546 33 H 5.820210 5.024221 6.921596 6.264807 7.118974 34 H 7.176844 6.577870 8.393864 7.886321 8.713527 35 H 6.281542 4.770222 7.234089 5.961888 7.102102 36 H 7.725212 6.435879 8.796965 7.683523 8.784458 37 H 6.540643 5.624216 7.652971 6.882194 7.807506 38 H 6.997948 5.302956 7.852702 6.380930 7.589007 39 H 8.860285 7.067202 9.750483 8.146753 9.438219 40 H 11.222008 10.304033 12.460087 11.636437 12.656307 41 H 11.268013 9.535417 12.205461 10.618241 11.915153 42 H 9.301905 8.590711 10.413795 9.781634 10.637953 43 H 2.914370 4.327297 4.251131 5.326511 5.299963 44 H 9.676409 8.164489 10.378591 8.978793 10.063015 45 H 1.084106 3.410827 2.131529 3.881615 3.393814 46 H 3.400280 1.082727 3.878436 2.145215 3.400028 47 H 2.147222 3.880085 1.084341 3.417859 2.164538 48 H 3.882212 2.149297 3.418053 1.084605 2.162842 31 32 33 34 35 31 C 0.000000 32 H 9.826852 0.000000 33 H 8.436157 3.241839 0.000000 34 H 10.073998 2.608271 1.776657 0.000000 35 H 8.349400 3.062717 4.326261 4.785165 0.000000 36 H 10.070768 2.498530 4.744923 4.533486 1.775097 37 H 9.123976 2.472256 4.884724 4.894453 1.773323 38 H 8.756238 4.052945 2.625171 3.479474 3.543463 39 H 10.589389 4.336332 4.571075 4.605171 3.541509 40 H 14.014629 4.537847 6.148109 4.642059 6.447567 41 H 13.062038 5.831303 6.634105 6.133201 5.540359 42 H 11.907209 4.930626 3.594713 2.556724 6.884673 43 H 6.635220 5.159393 4.759218 5.512315 5.944062 44 H 11.034619 7.019623 4.777962 5.210286 7.214506 45 H 4.588041 6.852531 6.016960 7.198748 6.733093 46 H 4.600024 5.615250 4.536803 6.068179 3.931249 47 H 2.683566 8.972149 7.806244 9.232989 8.247159 48 H 2.682155 8.085582 6.751074 8.402035 6.187036 36 37 38 39 40 36 H 0.000000 37 H 1.770466 0.000000 38 H 4.038590 4.860920 0.000000 39 H 3.178866 4.714442 2.452956 0.000000 40 H 4.933987 6.150749 6.076468 4.957150 0.000000 41 H 4.518358 6.284020 4.802781 2.497759 4.305925 42 H 6.427235 7.206662 4.529721 5.386411 4.662252 43 H 6.824469 5.579227 6.727504 8.398545 9.440804 44 H 7.360899 8.414735 3.702801 4.786388 7.209775 45 H 8.021085 6.735059 7.523126 9.363534 11.261998 46 H 5.622919 5.032335 4.391616 6.051365 9.550343 47 H 9.775210 8.557513 8.882640 10.807260 13.361879 48 H 7.940534 7.307373 6.462844 8.119891 11.973670 41 42 43 44 45 41 H 0.000000 42 H 6.259335 0.000000 43 H 10.539263 7.761615 0.000000 44 H 5.949247 4.180866 9.378318 0.000000 45 H 11.705589 9.354764 2.250196 10.158340 0.000000 46 H 8.519035 8.028122 4.805178 7.410100 4.304972 47 H 13.255726 11.231382 4.695606 11.308459 2.451953 48 H 10.560257 10.173235 6.348434 8.934793 4.966196 46 47 48 46 H 0.000000 47 H 4.962775 0.000000 48 H 2.475791 4.314925 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689489 0.0618122 0.0587717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9721103403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.004975 0.015887 0.003583 Rot= 0.999999 -0.000691 -0.000110 0.000781 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1343 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 726. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44353038 A.U. after 11 cycles NFock= 11 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 -0.000465195 -0.000131831 0.000126748 2 9 0.000210958 -0.000588141 0.000037306 3 9 0.000111720 -0.000045174 0.000087420 4 8 0.000167612 -0.000480534 0.000546166 5 7 0.000672228 0.000786886 -0.001139161 6 7 0.000504089 0.000330072 0.000206435 7 7 0.001170544 -0.001769992 -0.001167149 8 7 -0.001277843 0.000786081 0.000910643 9 7 -0.000575352 -0.000195036 0.000256348 10 6 -0.000183580 0.000049938 0.000063716 11 6 -0.000138341 0.000921463 -0.000815386 12 6 0.000743724 -0.000044461 -0.000394262 13 6 -0.000143501 0.000565828 -0.000192714 14 6 0.000101728 0.000235971 0.000081245 15 6 0.000601456 0.000238952 0.000087065 16 6 0.000217778 0.000064906 -0.000069689 17 6 0.000325305 -0.000226596 0.000366577 18 6 -0.000419061 -0.000089258 -0.000900482 19 6 -0.000299177 -0.000015418 -0.000382301 20 6 -0.000223438 -0.000138652 0.000234529 21 6 0.000148754 0.001848794 -0.002083564 22 6 -0.000346162 0.000004534 0.000229546 23 6 -0.000101204 0.000077476 -0.000043501 24 6 -0.000081642 0.000121395 -0.000487730 25 6 -0.000487816 -0.002215976 0.003131795 26 6 -0.000360606 0.000182447 -0.000584179 27 6 -0.000410749 -0.000481713 0.001077972 28 6 -0.000362964 0.000193580 -0.000732020 29 6 0.000469336 -0.000157929 0.000759406 30 6 0.000086310 -0.000041154 0.000210060 31 6 0.001166874 0.000369024 -0.000476962 32 1 -0.000778574 -0.000141459 0.000569671 33 1 0.000307895 -0.000169577 -0.000110316 34 1 -0.000049625 0.000059720 -0.000030901 35 1 0.000092046 0.000193601 -0.000003013 36 1 0.000022520 0.000017626 0.000024901 37 1 0.000171144 -0.000080765 0.000002217 38 1 -0.000146072 -0.000130326 0.000335802 39 1 0.000204551 0.000044863 0.000059815 40 1 0.000032703 0.000030881 -0.000093676 41 1 0.000017028 -0.000008834 0.000156193 42 1 -0.000267278 0.000218355 -0.000067375 43 1 -0.000180601 0.000045796 -0.000077545 44 1 -0.000073643 -0.000127795 0.000281303 45 1 -0.000045354 -0.000075422 0.000086081 46 1 -0.000452051 -0.000109131 0.000039037 47 1 0.000142276 0.000099541 -0.000244265 48 1 0.000181246 -0.000022553 0.000128193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131795 RMS 0.000582431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620896 RMS 0.000476897 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= -4.29D-04 DEPred=-6.86D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.5227D-01 8.6258D-01 Trust test= 6.25D-01 RLast= 2.88D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00279 0.00614 0.00786 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01585 0.01642 0.01655 0.01666 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02113 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02584 0.03616 0.04638 Eigenvalues --- 0.04808 0.05027 0.05420 0.05485 0.05604 Eigenvalues --- 0.05815 0.06410 0.06858 0.09305 0.12785 Eigenvalues --- 0.14290 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 0.16091 0.16932 Eigenvalues --- 0.17075 0.18353 0.19091 0.21738 0.22176 Eigenvalues --- 0.22528 0.22863 0.23326 0.23622 0.23862 Eigenvalues --- 0.23987 0.24415 0.24629 0.24822 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25402 0.26370 0.27182 0.27952 0.28375 Eigenvalues --- 0.28519 0.29882 0.31477 0.31797 0.34418 Eigenvalues --- 0.34478 0.34552 0.34639 0.34788 0.34955 Eigenvalues --- 0.35256 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35597 0.35617 0.35652 0.35862 0.35918 Eigenvalues --- 0.36040 0.37388 0.40532 0.41099 0.41777 Eigenvalues --- 0.42127 0.42460 0.43037 0.44675 0.44992 Eigenvalues --- 0.46043 0.46132 0.46499 0.46686 0.46861 Eigenvalues --- 0.47106 0.47551 0.47747 0.48587 0.50540 Eigenvalues --- 0.51291 0.51869 0.53958 0.54368 0.57988 Eigenvalues --- 0.60099 0.64381 1.25100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.41557364D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36687 0.19431 0.43882 Iteration 1 RMS(Cart)= 0.03122242 RMS(Int)= 0.00023177 Iteration 2 RMS(Cart)= 0.00042087 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33960 -0.00021 0.00284 -0.00324 -0.00040 3.33920 R2 3.25710 0.00005 0.00289 -0.00275 0.00014 3.25724 R3 2.57268 0.00018 0.00253 -0.00238 0.00015 2.57283 R4 2.54999 -0.00012 -0.00376 0.00368 -0.00008 2.54990 R5 2.67706 -0.00090 -0.00471 0.00363 -0.00108 2.67598 R6 1.84876 -0.00012 -0.00047 0.00049 0.00002 1.84878 R7 2.57737 -0.00184 -0.00206 0.00034 -0.00173 2.57564 R8 2.75586 -0.00031 -0.00217 0.00209 -0.00008 2.75578 R9 2.54457 0.00098 0.00309 -0.00211 0.00098 2.54555 R10 2.45724 -0.00043 -0.00316 0.00282 -0.00034 2.45690 R11 2.61969 -0.00121 -0.00240 0.00104 -0.00136 2.61833 R12 2.50687 0.00059 0.00105 -0.00048 0.00057 2.50744 R13 2.51193 -0.00196 -0.00465 0.00292 -0.00173 2.51020 R14 2.56977 -0.00065 -0.00183 0.00102 -0.00081 2.56896 R15 2.20117 -0.00066 -0.00103 0.00076 -0.00027 2.20090 R16 2.97562 -0.00180 -0.00151 -0.00207 -0.00357 2.97205 R17 2.94167 -0.00087 -0.00136 -0.00013 -0.00149 2.94018 R18 2.91646 -0.00033 -0.00089 0.00052 -0.00037 2.91609 R19 2.91093 -0.00031 -0.00076 0.00023 -0.00053 2.91040 R20 2.85950 -0.00057 -0.00156 0.00054 -0.00102 2.85848 R21 2.06377 0.00091 0.00214 -0.00106 0.00108 2.06485 R22 2.06268 0.00025 0.00048 -0.00011 0.00038 2.06306 R23 2.05729 -0.00003 0.00072 -0.00058 0.00014 2.05744 R24 2.64292 -0.00007 -0.00104 0.00110 0.00005 2.64297 R25 2.64824 -0.00063 -0.00096 0.00027 -0.00069 2.64755 R26 2.06116 0.00012 -0.00040 0.00062 0.00022 2.06138 R27 2.06456 -0.00003 0.00028 -0.00034 -0.00006 2.06451 R28 2.06555 0.00014 0.00038 -0.00018 0.00021 2.06576 R29 2.62209 0.00028 -0.00010 0.00042 0.00032 2.62241 R30 2.63555 0.00019 -0.00035 0.00055 0.00020 2.63575 R31 2.04643 0.00010 0.00036 -0.00024 0.00012 2.04655 R32 2.59734 0.00050 0.00023 0.00033 0.00056 2.59790 R33 2.78636 -0.00027 -0.00016 -0.00026 -0.00042 2.78594 R34 2.62631 -0.00033 0.00031 -0.00070 -0.00039 2.62592 R35 2.04679 -0.00010 -0.00016 0.00002 -0.00014 2.04665 R36 2.62474 -0.00023 0.00018 -0.00048 -0.00030 2.62444 R37 2.04850 -0.00015 -0.00015 -0.00008 -0.00023 2.04827 R38 2.04211 -0.00003 0.00038 -0.00044 -0.00006 2.04205 R39 2.04106 -0.00018 -0.00026 0.00000 -0.00026 2.04080 R40 2.66023 -0.00036 -0.00181 0.00138 -0.00042 2.65981 R41 2.66065 -0.00127 -0.00201 0.00049 -0.00152 2.65913 R42 2.04357 -0.00028 -0.00040 -0.00003 -0.00043 2.04314 R43 2.62155 0.00043 0.00044 0.00005 0.00049 2.62204 R44 2.04866 0.00011 0.00096 -0.00080 0.00015 2.04882 R45 2.62293 0.00063 0.00074 -0.00004 0.00071 2.62363 R46 2.04606 0.00035 0.00083 -0.00030 0.00053 2.04659 R47 2.65986 -0.00081 -0.00169 0.00073 -0.00096 2.65890 R48 2.04911 -0.00002 0.00029 -0.00032 -0.00003 2.04908 R49 2.65686 -0.00041 -0.00116 0.00068 -0.00048 2.65639 R50 2.04961 -0.00012 0.00015 -0.00034 -0.00019 2.04941 R51 2.70357 0.00065 0.00205 -0.00121 0.00084 2.70442 A1 1.55923 -0.00063 -0.00253 0.00140 -0.00113 1.55809 A2 1.87813 -0.00067 0.00082 -0.00228 -0.00146 1.87666 A3 2.10085 -0.00061 -0.00139 0.00090 -0.00048 2.10036 A4 1.90659 0.00037 -0.00071 0.00117 0.00046 1.90705 A5 2.27552 0.00024 0.00201 -0.00208 -0.00007 2.27545 A6 1.96291 -0.00017 0.00151 -0.00213 -0.00063 1.96228 A7 1.79715 -0.00205 -0.00342 -0.00079 -0.00421 1.79294 A8 1.79867 -0.00218 -0.00369 -0.00167 -0.00535 1.79331 A9 1.87338 0.00017 -0.00067 -0.00187 -0.00255 1.87083 A10 1.90605 -0.00056 -0.00156 -0.00018 -0.00174 1.90431 A11 1.92829 0.00012 0.00136 0.00054 0.00190 1.93019 A12 1.91886 -0.00020 0.00038 -0.00147 -0.00110 1.91777 A13 1.91001 -0.00029 -0.00221 0.00348 0.00128 1.91129 A14 1.92653 0.00073 0.00261 -0.00056 0.00205 1.92858 A15 1.94705 0.00033 -0.00285 0.00272 -0.00012 1.94693 A16 1.98266 -0.00055 -0.00346 0.00029 -0.00315 1.97950 A17 1.85028 -0.00007 0.00099 -0.00033 0.00064 1.85092 A18 1.91944 -0.00003 -0.00128 0.00022 -0.00102 1.91841 A19 1.89169 0.00012 0.00539 -0.00260 0.00278 1.89447 A20 1.86764 0.00022 0.00197 -0.00066 0.00131 1.86894 A21 1.95578 -0.00093 -0.00097 -0.00040 -0.00137 1.95441 A22 1.88707 0.00046 0.00169 0.00019 0.00189 1.88896 A23 1.87389 0.00023 0.00137 -0.00203 -0.00066 1.87324 A24 1.89861 -0.00015 -0.00439 0.00345 -0.00094 1.89767 A25 1.94206 0.00047 0.00035 0.00026 0.00061 1.94267 A26 1.90514 -0.00006 0.00216 -0.00159 0.00057 1.90570 A27 2.14649 0.00019 0.00120 -0.00073 0.00047 2.14696 A28 2.10970 -0.00026 -0.00144 0.00094 -0.00049 2.10921 A29 2.02699 0.00007 0.00022 -0.00021 0.00001 2.02701 A30 1.93087 -0.00028 -0.00558 0.00457 -0.00101 1.92986 A31 1.93227 0.00003 0.00026 -0.00001 0.00025 1.93252 A32 1.91712 0.00006 0.00142 -0.00114 0.00028 1.91740 A33 1.89877 0.00010 0.00131 -0.00119 0.00012 1.89889 A34 1.89531 0.00005 0.00136 -0.00148 -0.00012 1.89519 A35 1.88856 0.00004 0.00140 -0.00091 0.00049 1.88905 A36 1.97707 0.00068 0.00093 0.00042 0.00135 1.97842 A37 2.10632 -0.00017 0.00114 -0.00147 -0.00032 2.10600 A38 2.19896 -0.00051 -0.00183 0.00091 -0.00091 2.19805 A39 2.08163 0.00001 -0.00044 0.00060 0.00016 2.08179 A40 2.03964 0.00009 0.00041 -0.00042 -0.00000 2.03964 A41 2.16191 -0.00010 0.00003 -0.00018 -0.00015 2.16176 A42 2.13385 -0.00003 -0.00060 0.00056 -0.00004 2.13382 A43 2.06023 -0.00018 -0.00376 0.00336 -0.00040 2.05983 A44 2.08908 0.00021 0.00436 -0.00392 0.00044 2.08952 A45 1.99888 -0.00002 -0.00081 0.00075 -0.00006 1.99882 A46 2.08032 -0.00092 -0.00389 0.00195 -0.00194 2.07838 A47 2.20398 0.00094 0.00469 -0.00270 0.00199 2.20598 A48 2.04614 0.00005 0.00087 -0.00069 0.00018 2.04632 A49 2.11131 0.00001 0.00065 -0.00061 0.00004 2.11134 A50 2.12574 -0.00006 -0.00152 0.00130 -0.00022 2.12552 A51 2.06681 0.00013 0.00160 -0.00133 0.00027 2.06708 A52 2.12074 -0.00004 0.00098 -0.00103 -0.00004 2.12070 A53 2.09563 -0.00010 -0.00259 0.00236 -0.00023 2.09540 A54 1.92566 0.00124 0.00292 0.00012 0.00304 1.92870 A55 2.14387 -0.00028 -0.00027 -0.00014 -0.00040 2.14347 A56 2.21362 -0.00097 -0.00264 -0.00001 -0.00265 2.21097 A57 1.92665 0.00014 0.00091 -0.00043 0.00048 1.92714 A58 2.10477 -0.00015 0.00060 -0.00110 -0.00050 2.10427 A59 2.25174 0.00001 -0.00150 0.00153 0.00003 2.25177 A60 2.06894 -0.00003 0.00064 -0.00069 -0.00005 2.06889 A61 2.08358 0.00016 0.00149 -0.00116 0.00033 2.08392 A62 2.13066 -0.00013 -0.00214 0.00185 -0.00028 2.13038 A63 2.12117 0.00099 0.00358 -0.00145 0.00213 2.12330 A64 2.09156 -0.00075 -0.00337 0.00180 -0.00157 2.08999 A65 2.07045 -0.00024 -0.00021 -0.00035 -0.00056 2.06990 A66 1.99666 0.00262 0.00490 0.00118 0.00608 2.00274 A67 2.12570 -0.00118 -0.00163 -0.00099 -0.00262 2.12308 A68 2.16081 -0.00144 -0.00327 -0.00017 -0.00344 2.15736 A69 2.11063 0.00017 0.00032 0.00004 0.00036 2.11100 A70 2.10114 -0.00014 -0.00129 0.00094 -0.00035 2.10080 A71 2.07139 -0.00003 0.00096 -0.00098 -0.00002 2.07137 A72 2.11179 -0.00003 -0.00150 0.00138 -0.00013 2.11166 A73 2.07688 -0.00029 -0.00322 0.00228 -0.00094 2.07594 A74 2.09451 0.00033 0.00472 -0.00365 0.00107 2.09558 A75 2.09133 0.00029 0.00167 -0.00102 0.00065 2.09198 A76 2.09670 0.00016 0.00211 -0.00144 0.00067 2.09736 A77 2.09516 -0.00045 -0.00378 0.00246 -0.00132 2.09384 A78 2.09014 0.00052 0.00329 -0.00210 0.00118 2.09132 A79 2.09868 -0.00007 0.00040 -0.00037 0.00003 2.09871 A80 2.09436 -0.00045 -0.00368 0.00247 -0.00121 2.09315 A81 2.09202 -0.00070 -0.00356 0.00205 -0.00151 2.09051 A82 2.09521 0.00029 0.00097 -0.00033 0.00063 2.09585 A83 2.09595 0.00042 0.00260 -0.00172 0.00088 2.09683 A84 3.14154 0.00001 -0.00027 -0.00018 -0.00045 3.14109 A85 3.14091 0.00002 0.00001 0.00067 0.00069 3.14159 D1 0.00652 0.00002 -0.00026 0.00060 0.00034 0.00686 D2 3.10692 0.00007 0.00645 -0.00301 0.00342 3.11034 D3 -0.00224 -0.00008 -0.00088 -0.00126 -0.00215 -0.00438 D4 3.13313 -0.00003 0.00006 -0.00092 -0.00086 3.13227 D5 -2.79600 0.00012 0.01018 -0.00364 0.00654 -2.78946 D6 -0.71640 -0.00033 0.00939 -0.00656 0.00283 -0.71357 D7 1.40576 0.00030 0.01249 -0.00703 0.00546 1.41122 D8 3.11591 0.00011 -0.00071 0.00276 0.00204 3.11795 D9 -0.00491 0.00023 0.00269 0.00321 0.00591 0.00100 D10 -1.00690 0.00041 0.00177 0.00805 0.00982 -0.99708 D11 1.08535 -0.00003 -0.00316 0.01221 0.00906 1.09441 D12 3.13877 0.00026 0.00101 0.00935 0.01036 -3.13405 D13 2.10895 0.00026 -0.00251 0.00754 0.00503 2.11398 D14 -2.08199 -0.00018 -0.00744 0.01170 0.00427 -2.07772 D15 -0.02857 0.00011 -0.00327 0.00885 0.00557 -0.02299 D16 -0.00052 -0.00020 -0.00235 -0.00320 -0.00555 -0.00607 D17 -3.13358 -0.00015 -0.00421 0.00052 -0.00369 -3.13727 D18 -3.11859 -0.00005 0.00158 -0.00274 -0.00116 -3.11975 D19 0.03154 0.00000 -0.00028 0.00098 0.00070 0.03224 D20 -0.00888 0.00005 0.00133 0.00025 0.00158 -0.00730 D21 -3.10669 -0.00003 -0.00587 0.00416 -0.00171 -3.10841 D22 0.00725 -0.00011 -0.00209 -0.00128 -0.00337 0.00389 D23 -3.13222 -0.00005 -0.00062 -0.00063 -0.00124 -3.13346 D24 0.00892 -0.00017 -0.00224 -0.00227 -0.00451 0.00441 D25 -3.13857 -0.00008 -0.00203 0.00010 -0.00193 -3.14049 D26 0.00557 0.00008 0.00089 0.00168 0.00257 0.00814 D27 3.13821 0.00003 0.00286 -0.00223 0.00063 3.13884 D28 -0.00928 0.00006 0.00090 0.00044 0.00135 -0.00793 D29 3.13834 -0.00003 0.00068 -0.00198 -0.00130 3.13704 D30 -0.95133 0.00005 0.02697 -0.00010 0.02688 -0.92445 D31 1.23014 -0.00015 0.02030 0.00264 0.02294 1.25307 D32 -3.00713 -0.00022 0.02144 0.00177 0.02321 -2.98392 D33 -3.02269 0.00073 0.02902 0.00203 0.03105 -2.99164 D34 -0.84122 0.00053 0.02235 0.00476 0.02711 -0.81412 D35 1.20470 0.00045 0.02349 0.00390 0.02739 1.23208 D36 1.14178 0.00013 0.02696 0.00142 0.02839 1.17016 D37 -2.95994 -0.00006 0.02030 0.00415 0.02444 -2.93550 D38 -0.91402 -0.00014 0.02143 0.00329 0.02472 -0.88930 D39 1.14662 0.00013 -0.00203 0.02005 0.01802 1.16463 D40 -0.93888 0.00022 -0.00066 0.01779 0.01713 -0.92175 D41 -3.03830 0.00010 -0.00070 0.01736 0.01666 -3.02164 D42 -3.08541 -0.00011 -0.00355 0.01682 0.01327 -3.07214 D43 1.11228 -0.00001 -0.00217 0.01456 0.01239 1.12467 D44 -0.98714 -0.00013 -0.00222 0.01413 0.01192 -0.97522 D45 -0.97660 -0.00013 -0.00437 0.01985 0.01548 -0.96113 D46 -3.06210 -0.00003 -0.00300 0.01759 0.01459 -3.04751 D47 1.12166 -0.00015 -0.00304 0.01716 0.01412 1.13578 D48 -3.07492 -0.00042 -0.02351 -0.01047 -0.03399 -3.10890 D49 0.06448 -0.00017 -0.01575 -0.01314 -0.02889 0.03559 D50 1.14917 -0.00052 -0.02215 -0.01064 -0.03279 1.11638 D51 -1.99461 -0.00028 -0.01439 -0.01330 -0.02769 -2.02231 D52 -0.96491 -0.00055 -0.02285 -0.01071 -0.03356 -0.99848 D53 2.17449 -0.00031 -0.01509 -0.01338 -0.02847 2.14602 D54 1.13634 -0.00024 -0.00603 -0.00261 -0.00864 1.12769 D55 -0.97002 -0.00020 -0.00415 -0.00414 -0.00830 -0.97832 D56 -3.05469 -0.00031 -0.00696 -0.00228 -0.00925 -3.06393 D57 -1.07994 0.00025 0.00157 -0.00521 -0.00364 -1.08358 D58 3.09689 0.00028 0.00345 -0.00674 -0.00329 3.09360 D59 1.01223 0.00018 0.00064 -0.00489 -0.00424 1.00798 D60 -3.11614 -0.00007 -0.00319 -0.00305 -0.00624 -3.12237 D61 1.06069 -0.00003 -0.00131 -0.00458 -0.00589 1.05480 D62 -1.02397 -0.00014 -0.00412 -0.00272 -0.00684 -1.03081 D63 1.96762 -0.00018 -0.00097 -0.00327 -0.00425 1.96338 D64 -1.22073 -0.00008 0.00671 -0.00740 -0.00069 -1.22142 D65 -2.11937 -0.00017 -0.00836 0.00075 -0.00761 -2.12698 D66 0.97546 -0.00007 -0.00068 -0.00338 -0.00406 0.97140 D67 -0.06817 0.00008 -0.00150 -0.00260 -0.00410 -0.07227 D68 3.02666 0.00017 0.00618 -0.00673 -0.00055 3.02611 D69 -0.00001 -0.00025 0.00112 -0.00296 -0.00184 -0.00185 D70 3.13863 0.00009 0.00447 -0.00235 0.00211 3.14075 D71 -3.13951 -0.00048 -0.00630 -0.00041 -0.00671 3.13696 D72 -0.00087 -0.00014 -0.00295 0.00020 -0.00276 -0.00362 D73 -3.13940 -0.00006 -0.00420 0.00271 -0.00150 -3.14090 D74 0.00926 -0.00012 -0.00440 0.00270 -0.00171 0.00755 D75 0.00014 0.00017 0.00304 0.00022 0.00326 0.00340 D76 -3.13437 0.00010 0.00284 0.00020 0.00305 -3.13133 D77 3.13956 0.00035 0.00413 0.00022 0.00436 -3.13927 D78 -0.00048 0.00027 0.00306 0.00021 0.00327 0.00279 D79 0.00085 0.00002 0.00086 -0.00037 0.00049 0.00134 D80 -3.13919 -0.00006 -0.00021 -0.00038 -0.00059 -3.13979 D81 0.00055 -0.00008 -0.00109 -0.00043 -0.00153 -0.00098 D82 -3.14021 -0.00006 -0.00129 0.00042 -0.00087 -3.14108 D83 3.13495 -0.00001 -0.00092 -0.00039 -0.00132 3.13363 D84 -0.00581 0.00001 -0.00112 0.00046 -0.00066 -0.00647 D85 -0.00215 0.00012 0.00185 0.00169 0.00354 0.00139 D86 -3.13685 0.00007 0.00080 0.00133 0.00212 -3.13472 D87 3.13714 0.00005 0.00023 0.00099 0.00123 3.13837 D88 0.00245 0.00000 -0.00082 0.00063 -0.00019 0.00226 D89 -3.04847 -0.00005 0.00144 -0.00351 -0.00208 -3.05054 D90 0.09409 -0.00007 0.00162 -0.00427 -0.00265 0.09144 D91 0.09552 0.00002 0.00311 -0.00278 0.00033 0.09585 D92 -3.04511 0.00000 0.00329 -0.00353 -0.00024 -3.04535 D93 -3.14063 -0.00004 -0.00064 -0.00017 -0.00081 -3.14144 D94 -0.00009 0.00008 0.00132 0.00013 0.00145 0.00136 D95 -0.00060 0.00004 0.00043 -0.00015 0.00028 -0.00032 D96 3.13993 0.00016 0.00240 0.00015 0.00254 -3.14071 D97 3.13995 0.00007 0.00078 0.00055 0.00133 3.14129 D98 -0.00058 -0.00005 -0.00120 0.00025 -0.00095 -0.00152 D99 -0.00246 0.00005 0.00098 -0.00029 0.00069 -0.00178 D100 3.14019 -0.00007 -0.00100 -0.00059 -0.00159 3.13860 D101 -3.13656 -0.00001 0.00051 -0.00087 -0.00036 -3.13692 D102 0.01104 0.00001 0.00150 -0.00143 0.00007 0.01111 D103 0.00408 0.00001 0.00033 -0.00012 0.00020 0.00428 D104 -3.13151 0.00002 0.00132 -0.00068 0.00064 -3.13087 D105 3.13775 0.00001 -0.00076 0.00102 0.00026 3.13801 D106 -0.00155 -0.00000 -0.00096 0.00102 0.00006 -0.00149 D107 -0.00291 -0.00001 -0.00059 0.00029 -0.00029 -0.00321 D108 3.14098 -0.00002 -0.00079 0.00029 -0.00050 3.14048 D109 -0.00250 0.00000 0.00016 -0.00014 0.00001 -0.00249 D110 -3.14105 0.00001 0.00046 -0.00020 0.00026 -3.14079 D111 3.13318 -0.00002 -0.00083 0.00041 -0.00042 3.13277 D112 -0.00536 -0.00001 -0.00052 0.00036 -0.00017 -0.00553 D113 0.00018 0.00001 0.00036 -0.00019 0.00017 0.00035 D114 -3.13968 -0.00001 -0.00004 -0.00016 -0.00020 -3.13988 D115 3.13946 0.00001 0.00056 -0.00018 0.00037 3.13983 D116 -0.00041 -0.00000 0.00016 -0.00016 -0.00000 -0.00041 D117 -0.00030 -0.00001 -0.00039 0.00025 -0.00014 -0.00045 D118 -3.14138 0.00001 0.00011 0.00027 0.00038 -3.14100 D119 3.13824 -0.00001 -0.00068 0.00030 -0.00039 3.13786 D120 -0.00283 0.00000 -0.00018 0.00032 0.00013 -0.00270 D121 0.00146 0.00000 0.00013 -0.00008 0.00005 0.00151 D122 -3.14066 -0.00002 -0.00037 -0.00010 -0.00047 -3.14113 D123 3.14132 0.00002 0.00053 -0.00011 0.00042 -3.14144 D124 -0.00079 -0.00000 0.00004 -0.00013 -0.00009 -0.00088 Item Value Threshold Converged? Maximum Force 0.002621 0.000002 NO RMS Force 0.000477 0.000001 NO Maximum Displacement 0.125370 0.000006 NO RMS Displacement 0.031175 0.000004 NO Predicted change in Energy=-1.220957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766203 -1.764423 2.576544 2 9 0 -3.571153 -1.132898 1.745618 3 9 0 -7.053024 -1.119647 -1.406153 4 8 0 -0.881585 0.264605 -1.293593 5 7 0 -2.128045 2.065591 0.699547 6 7 0 1.555114 -1.018933 0.240709 7 7 0 -1.820523 2.772884 -0.424219 8 7 0 -3.482000 3.797370 0.719831 9 7 0 8.678412 0.991851 -1.644311 10 6 0 -1.569910 -0.216272 -0.153323 11 6 0 -0.890339 -1.572363 0.262263 12 6 0 -1.432028 0.819666 0.999316 13 6 0 -3.057103 -0.464530 -0.481758 14 6 0 -0.815271 -2.553851 -0.922224 15 6 0 0.482491 -1.394722 0.872074 16 6 0 -3.983941 -0.905475 0.468307 17 6 0 -3.551333 -0.256921 -1.776169 18 6 0 2.669698 -0.989253 1.063269 19 6 0 -5.324789 -1.133357 0.192684 20 6 0 -4.889668 -0.471253 -2.105315 21 6 0 -3.120944 2.691309 1.360731 22 6 0 2.428679 -1.361695 2.364475 23 6 0 -5.754113 -0.906462 -1.109285 24 6 0 3.966161 -0.572454 0.498558 25 6 0 -2.662217 3.796899 -0.364611 26 6 0 5.152381 -0.625466 1.254306 27 6 0 4.032883 -0.107600 -0.827914 28 6 0 6.363929 -0.224303 0.709841 29 6 0 5.239355 0.295394 -1.384318 30 6 0 6.415979 0.240570 -0.617154 31 6 0 7.663162 0.654840 -1.183728 32 1 0 -1.530453 -2.007064 1.033770 33 1 0 -0.373632 1.045698 1.142728 34 1 0 -1.844745 0.433428 1.929830 35 1 0 -0.166699 -2.159981 -1.705896 36 1 0 -1.808345 -2.729474 -1.342335 37 1 0 -0.412011 -3.512397 -0.585247 38 1 0 -1.062513 1.223458 -1.364291 39 1 0 -2.857517 0.075375 -2.538440 40 1 0 -6.002712 -1.473540 0.965778 41 1 0 -5.258928 -0.307184 -3.111078 42 1 0 -3.532988 2.318667 2.287590 43 1 0 3.117335 -1.416939 3.194526 44 1 0 -2.677927 4.563354 -1.127013 45 1 0 5.135666 -0.988212 2.275872 46 1 0 3.123695 -0.065467 -1.414861 47 1 0 7.270236 -0.271161 1.303282 48 1 0 5.276675 0.653157 -2.407431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461157 0.000000 3 F 8.798745 4.696516 0.000000 4 O 4.670130 4.292272 6.325780 0.000000 5 N 5.154493 3.661578 6.231784 2.961388 0.000000 6 N 2.575705 5.343814 8.764835 3.152626 4.826021 7 N 6.023528 4.798754 6.595079 2.815826 1.362969 8 N 7.240729 5.036639 6.438096 4.826640 2.198332 9 N 9.381669 12.886350 15.874294 9.594030 11.109730 10 C 3.912336 2.907087 5.696509 1.416068 2.499160 11 C 2.852527 3.095196 6.400567 2.407326 3.867537 12 C 3.741308 2.990875 6.414267 2.422501 1.458297 13 C 5.065629 2.381632 4.153441 2.433843 2.942812 14 C 3.919902 4.090401 6.418777 2.843591 5.068803 15 C 1.767028 4.154957 7.877181 3.050276 4.338021 16 C 5.267477 1.361484 3.602602 3.754729 3.510706 17 C 6.313461 3.629148 3.625334 2.762684 3.680894 18 C 2.552290 6.279686 10.032266 4.442810 5.699359 19 C 6.571241 2.342401 2.354414 4.889313 4.550753 20 C 7.455264 4.123826 2.364181 4.155130 4.682882 21 C 6.036693 3.869804 6.135169 4.236632 1.347047 22 C 1.723656 6.036002 10.206807 5.194627 5.939866 23 C 7.538962 3.600980 1.349352 5.014668 5.025270 24 C 3.997317 7.660311 11.195972 5.235753 6.643720 25 C 7.164688 5.438945 6.673561 4.063343 2.101238 26 C 4.720603 8.752081 12.501766 6.610049 7.781654 27 C 5.000660 8.092940 11.147015 4.950493 6.709168 28 C 6.098449 10.030166 13.612263 7.533276 8.795302 29 C 6.319839 9.458413 12.373577 6.121690 7.858414 30 C 6.792619 10.354319 13.560485 7.328887 8.835425 31 C 8.219521 11.746783 14.824453 8.554358 10.069989 32 H 2.777346 2.331384 6.102420 3.316342 4.129811 33 H 3.354375 3.915852 7.469926 2.608406 2.077151 34 H 3.473592 2.338332 6.377068 3.368476 2.063446 35 H 4.400689 4.955619 6.970912 2.561186 5.242946 36 H 4.787194 3.897692 5.486554 3.134609 5.221507 37 H 3.800068 4.590766 7.106490 3.871434 5.975736 38 H 5.272743 4.638666 6.432583 0.978331 2.470622 39 H 6.532937 4.508032 4.506931 2.343024 3.870096 40 H 6.964006 2.576173 2.618101 5.861045 5.254462 41 H 8.412775 5.207484 2.604927 4.774027 5.472965 42 H 5.936174 3.494065 6.152755 4.906523 2.135367 43 H 2.455702 6.849517 11.166505 6.241967 6.772514 44 H 8.100563 6.441827 7.177457 4.661956 3.142851 45 H 4.448046 8.724151 12.733372 7.107597 8.035671 46 H 4.937158 7.479908 10.231177 4.020686 6.049206 47 H 6.793635 10.884575 14.601944 8.572222 9.703226 48 H 7.143463 9.935888 12.496674 6.270229 8.153414 6 7 8 9 10 6 N 0.000000 7 N 5.120052 0.000000 8 N 6.985617 2.262504 0.000000 9 N 7.637927 10.718597 12.701799 0.000000 10 C 3.250431 3.011851 4.530762 10.426442 0.000000 11 C 2.507387 4.496407 5.979976 10.088171 1.572741 12 C 3.588725 2.447946 3.625909 10.451765 1.555878 13 C 4.701262 3.466020 4.448387 11.882545 1.543128 14 C 3.054032 5.443588 7.081369 10.159892 2.573901 15 C 1.300137 4.934895 6.534385 8.899496 2.579251 16 C 5.544889 4.359737 4.736239 12.976832 2.586304 17 C 5.542947 3.742084 4.761522 12.294042 2.561507 18 C 1.385562 6.043871 7.802121 6.881889 4.477931 19 C 6.881022 5.283860 5.290163 14.282181 3.880707 20 C 6.880333 4.771809 5.308872 13.654522 3.859544 21 C 6.073373 2.209931 1.328339 12.294032 3.626581 22 C 2.321849 6.551891 8.016042 7.789011 4.862100 23 C 7.433702 5.429552 5.534817 14.566660 4.347157 24 C 2.465558 6.747482 8.638253 5.407795 5.585687 25 C 6.429971 1.326879 1.359433 11.752267 4.164531 26 C 3.757995 7.936474 9.715949 4.842581 6.880265 27 C 2.848127 6.536246 8.609167 4.843163 5.644304 28 C 4.896552 8.789452 10.635613 3.518223 7.980659 29 C 4.235777 7.543317 9.630852 3.518488 6.938533 30 C 5.094143 8.619153 10.602279 2.595780 8.012382 31 C 6.491440 9.746960 11.735146 1.164665 9.331141 32 H 3.335576 5.005774 6.131765 10.972079 2.148879 33 H 2.965872 2.744447 4.172828 9.471535 2.168732 34 H 4.064667 3.318914 3.932023 11.127585 2.199357 35 H 2.838292 5.358263 7.236394 9.390091 2.856131 36 H 4.092045 5.578443 7.046512 11.131555 2.790481 37 H 3.281638 6.443182 8.034971 10.200277 3.520189 38 H 3.802146 1.964443 4.101524 9.747700 1.948517 39 H 5.328461 3.580760 4.985935 11.606767 2.726128 40 H 7.606124 6.120042 5.847818 15.113772 4.741608 41 H 7.627072 5.341223 5.889032 14.074386 4.729210 42 H 6.420130 3.239252 2.155697 12.897230 4.029596 43 H 3.365111 7.418381 8.767231 7.755139 5.883873 44 H 7.138012 2.105906 2.155016 11.915942 5.002059 45 H 4.118639 8.356129 9.979340 5.642653 7.173676 46 H 2.471934 5.786441 7.944408 5.659103 4.862525 47 H 5.860960 9.741271 11.511035 3.502350 8.959514 48 H 4.864006 7.667893 9.817343 3.502696 7.260347 11 12 13 14 15 11 C 0.000000 12 C 2.560953 0.000000 13 C 2.544745 2.546293 0.000000 14 C 1.540118 3.931072 3.095978 0.000000 15 C 1.512643 2.930032 3.902159 2.499454 0.000000 16 C 3.171367 3.125755 1.398601 3.832909 4.511253 17 C 3.600901 3.654287 1.401023 3.673029 4.957774 18 C 3.695333 4.483350 5.954719 4.305247 2.232674 19 C 4.456671 4.429283 2.458578 4.857631 5.852725 20 C 4.776243 4.822912 2.448321 4.726270 6.211097 21 C 4.935700 2.546783 3.654882 6.167635 5.469843 22 C 3.934406 4.639725 6.244978 4.769365 2.452753 23 C 5.097143 5.109416 2.804096 5.209706 6.561967 24 C 4.963995 5.597249 7.092171 5.367182 3.598832 25 C 5.688717 3.498225 4.281289 6.637331 6.194474 26 C 6.196388 6.745951 8.392582 6.638435 4.748233 27 C 5.250917 5.836424 7.107399 5.431172 4.141488 28 C 7.392022 7.870871 9.499129 7.722133 5.998959 29 C 6.616109 7.103796 8.379935 6.707475 5.529516 30 C 7.579075 8.033650 9.500251 7.758404 6.332318 31 C 8.956210 9.354962 10.801380 9.069063 7.745260 32 H 1.092672 2.828653 2.647054 2.153225 2.110226 33 H 2.810062 1.091723 3.481488 4.173227 2.600356 34 H 2.777565 1.088748 2.844626 4.256509 3.142771 35 H 2.177751 4.218711 3.567562 1.090835 2.766405 36 H 2.180912 4.268646 2.725795 1.092489 3.454432 37 H 2.170438 4.724198 4.036919 1.093153 2.721850 38 H 3.239126 2.426155 2.757998 3.811117 3.774020 39 H 3.798522 3.886091 2.135713 3.700777 4.994842 40 H 5.161497 5.113812 3.433668 5.625048 6.486359 41 H 5.662568 5.728027 3.433091 5.439180 7.071925 42 H 5.121099 2.884560 3.954989 6.436639 5.649514 43 H 4.968276 5.524314 7.248850 5.805652 3.512361 44 H 6.540075 4.482046 5.083281 7.359757 7.034434 45 H 6.380328 6.930557 8.660267 6.934890 4.877288 46 H 4.603906 5.231283 6.263560 4.685103 3.738040 47 H 8.328976 8.775631 10.482256 8.691316 6.893607 48 H 7.079002 7.525978 8.626082 7.042907 6.158990 16 17 18 19 20 16 C 0.000000 17 C 2.376015 0.000000 18 C 6.680711 6.877495 0.000000 19 C 1.387722 2.790998 8.043040 0.000000 20 C 2.762684 1.394781 8.212932 2.430744 0.000000 21 C 3.805002 4.326365 6.867790 4.566108 5.014345 22 C 6.702632 7.357037 1.374751 8.055127 8.621491 23 C 2.371141 2.391417 8.699852 1.389577 1.388793 24 C 7.957131 7.860449 1.474258 9.312890 9.231256 25 C 4.955101 4.383660 7.305847 5.630923 5.119444 26 C 9.174343 9.223569 2.516456 10.543058 10.590258 27 C 8.160040 7.644725 2.492420 9.468887 9.020859 28 C 10.373077 10.222217 3.789116 11.735414 11.602996 29 C 9.483854 8.816734 3.774141 10.776336 10.183550 30 C 10.519029 10.046796 4.286130 11.848592 11.425364 31 C 11.866710 11.267084 5.717230 13.182527 12.636888 32 H 2.748244 3.878494 4.321814 3.983438 4.847359 33 H 4.158876 4.507167 3.661857 5.492251 5.765891 34 H 2.916311 4.138049 4.811979 4.193232 5.135406 35 H 4.568619 3.883596 4.133282 5.591463 5.031676 36 H 3.367285 3.056098 5.372910 4.155629 3.895670 37 H 4.545844 4.676726 4.310544 5.513656 5.622150 38 H 4.052840 2.924960 4.971773 5.113291 4.250679 39 H 3.357294 1.082986 6.682503 3.873952 2.148496 40 H 2.155368 3.873976 8.686468 1.083041 3.416878 41 H 3.846498 2.168038 8.986294 3.406134 1.083896 42 H 3.729375 4.811250 7.135446 4.417652 5.377903 43 H 7.623777 8.397891 2.219358 8.964426 9.648561 44 H 5.844554 4.941588 8.014104 6.418722 5.585350 45 H 9.297385 9.613416 2.747983 10.666858 10.953053 46 H 7.400704 6.687540 2.683397 8.666110 8.053283 47 H 11.302922 11.251203 4.662426 12.673258 12.630195 48 H 9.821314 8.897216 4.641077 11.060889 10.232795 21 22 23 24 25 21 C 0.000000 22 C 6.944973 0.000000 23 C 5.096913 8.901254 0.000000 24 C 7.850002 2.543304 9.858014 0.000000 25 C 2.099896 7.744431 5.677672 7.985718 0.000000 26 C 8.914046 3.032005 11.163204 1.407509 9.123932 27 C 7.987571 3.786499 9.823575 1.407150 7.764285 28 C 9.944207 4.417880 12.272794 2.432106 9.939608 29 C 9.119775 4.969838 11.062388 2.432983 8.702596 30 C 10.043457 5.230289 12.233928 2.812016 9.753199 31 C 11.265807 6.637466 13.508015 4.243130 10.823905 32 H 4.971043 4.226346 4.862439 5.705902 6.076376 33 H 3.209872 3.891163 6.150777 4.676235 3.883143 34 H 2.655293 4.655485 5.129784 6.068523 4.152789 35 H 6.454980 4.892971 5.757295 4.945745 6.596292 36 H 6.197932 5.793413 4.352788 6.433237 6.654215 37 H 7.043516 4.625570 5.966872 5.383891 7.651007 38 H 3.717185 5.724957 5.158749 5.655357 3.190770 39 H 4.702769 7.351708 3.375908 7.497041 4.314326 40 H 5.080014 8.547351 2.165471 10.020413 6.380154 41 H 5.793014 9.496998 2.147444 9.909697 5.579380 42 H 1.080606 7.006600 5.183977 8.233859 3.158731 43 H 7.691334 1.079946 9.873498 2.949898 8.558900 44 H 3.144786 8.565869 6.275517 8.553532 1.081183 45 H 9.085591 2.734066 11.404089 2.167820 9.522416 46 H 7.368801 4.055444 8.922786 2.151269 7.035458 47 H 10.805376 5.075044 13.261137 3.413982 10.862071 48 H 9.427253 5.911158 11.215876 3.415310 8.779648 26 27 28 29 30 26 C 0.000000 27 C 2.420145 0.000000 28 C 1.387524 2.795011 0.000000 29 C 2.796048 1.388368 2.433157 0.000000 30 C 2.418484 2.417600 1.407030 1.405699 0.000000 31 C 3.726555 3.726505 2.458963 2.458511 1.431115 32 H 6.827716 6.166404 8.099656 7.548428 8.421590 33 H 5.774258 4.962953 6.869863 6.201173 7.060045 34 H 7.108963 6.514935 8.324861 7.822219 8.646611 35 H 6.277750 4.756008 7.227152 5.946234 7.090815 36 H 7.721470 6.423301 8.790527 7.669528 8.774198 37 H 6.533052 5.604338 7.642131 6.861175 7.791484 38 H 6.992887 5.293626 7.845385 6.369870 7.579717 39 H 8.890139 7.101901 9.781421 8.181671 9.471872 40 H 11.191004 10.285732 12.432212 11.620506 12.635969 41 H 11.293946 9.570288 12.235076 10.656395 11.950863 42 H 9.228825 8.534374 10.339484 9.722682 10.570617 43 H 2.921009 4.328120 4.258686 5.329246 5.306344 44 H 9.690627 8.181824 10.394751 8.998058 10.081941 45 H 1.084187 3.409560 2.131816 3.880128 3.393922 46 H 3.399061 1.083007 3.877976 2.146432 3.401342 47 H 2.147846 3.879331 1.084325 3.415941 2.163261 48 H 3.880547 2.149568 3.416057 1.084503 2.161789 31 32 33 34 35 31 C 0.000000 32 H 9.824743 0.000000 33 H 8.375872 3.266414 0.000000 34 H 10.007176 2.618722 1.777238 0.000000 35 H 8.336822 3.064144 4.293467 4.770756 0.000000 36 H 10.059233 2.498995 4.741926 4.551081 1.775247 37 H 9.106726 2.477531 4.874792 4.893657 1.773433 38 H 8.746046 4.050424 2.606012 3.476675 3.516651 39 H 10.623357 4.342619 4.545570 4.595579 3.595893 40 H 13.996659 4.504483 6.169636 4.674891 6.455082 41 H 13.100403 5.828454 6.617497 6.133180 5.598052 42 H 11.839431 4.928910 3.593422 2.555832 6.880270 43 H 6.642734 5.159365 4.739336 5.444773 5.945681 44 H 11.055217 7.011139 4.778640 5.205263 7.200319 45 H 4.588757 6.856968 5.981068 7.132107 6.733691 46 H 4.602067 5.605950 4.472946 6.010095 3.911314 47 H 2.682738 8.974304 7.758132 9.163618 8.242014 48 H 2.681934 8.078096 6.684586 8.341147 6.167351 36 37 38 39 40 36 H 0.000000 37 H 1.770848 0.000000 38 H 4.022738 4.843386 0.000000 39 H 3.224687 4.761048 2.432850 0.000000 40 H 4.949491 6.149679 6.091682 4.956907 0.000000 41 H 4.571921 6.336073 4.796252 2.498207 4.305154 42 H 6.452477 7.210755 4.543012 5.364623 4.714611 43 H 6.824088 5.579777 6.725001 8.413843 9.388598 44 H 7.347644 8.405096 3.717629 4.708113 7.202642 45 H 8.021390 6.733070 7.520618 9.391475 11.225656 46 H 5.605998 5.007075 4.380436 6.087460 9.536320 47 H 9.770529 8.549215 8.876065 10.837449 13.331571 48 H 7.923013 7.282399 6.449704 8.155739 11.963526 41 42 43 44 45 41 H 0.000000 42 H 6.246565 0.000000 43 H 10.542958 7.681411 0.000000 44 H 5.858346 4.174836 9.382146 0.000000 45 H 11.727345 9.277992 2.258626 10.171123 0.000000 46 H 8.555930 7.981457 4.803432 7.427493 4.303603 47 H 13.284119 11.152834 4.704912 11.324523 2.452852 48 H 10.602655 10.120637 6.350588 8.955713 4.964605 46 47 48 46 H 0.000000 47 H 4.962299 0.000000 48 H 2.477285 4.312545 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704912 0.0619854 0.0588216 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2755028047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.003097 -0.003528 0.002948 Rot= 1.000000 0.000090 0.000029 0.000022 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1463 411. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -1795.44363061 A.U. after 10 cycles NFock= 10 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 -0.000210491 0.000031068 -0.000134885 2 9 0.000237431 0.000175809 0.000033671 3 9 0.000072523 0.000007191 0.000051792 4 8 0.000059984 0.000661960 0.000074828 5 7 -0.000076572 -0.000021085 -0.000381998 6 7 0.000171364 -0.000023338 0.000166236 7 7 0.000462153 -0.000297038 0.000120414 8 7 -0.000031022 -0.000174338 -0.000007525 9 7 -0.000336393 -0.000085828 0.000137226 10 6 0.000042798 -0.000264478 0.000332945 11 6 0.000012135 0.000197783 -0.000354283 12 6 -0.000323312 0.000042859 -0.000273306 13 6 0.000079634 0.000023543 -0.000320506 14 6 0.000040053 0.000142076 -0.000005077 15 6 0.000246036 -0.000095234 0.000143982 16 6 0.000129627 -0.000056057 0.000099708 17 6 0.000193265 -0.000015392 0.000219649 18 6 -0.000171171 0.000176455 -0.000261165 19 6 -0.000087689 0.000022047 -0.000176864 20 6 -0.000124568 -0.000074936 0.000106125 21 6 0.000371233 0.000563784 -0.000151059 22 6 0.000009841 -0.000097886 0.000081849 23 6 -0.000066286 0.000021718 -0.000086241 24 6 0.000056558 0.000028161 -0.000161596 25 6 -0.000213030 -0.000257403 0.000259269 26 6 -0.000132859 0.000104632 -0.000298937 27 6 -0.000163524 -0.000168722 0.000346816 28 6 -0.000245739 0.000051538 -0.000284813 29 6 0.000187405 -0.000089336 0.000390020 30 6 0.000011941 0.000009431 0.000036775 31 6 0.000612895 0.000151238 -0.000224183 32 1 -0.000077631 -0.000105000 0.000123794 33 1 0.000055070 -0.000116984 -0.000010393 34 1 -0.000236584 -0.000160861 0.000196388 35 1 -0.000029801 0.000068311 0.000104258 36 1 -0.000134484 0.000045882 -0.000035534 37 1 0.000026380 -0.000054672 0.000014772 38 1 -0.000327484 -0.000324722 0.000023359 39 1 0.000091344 -0.000037695 0.000006825 40 1 0.000020694 0.000001440 -0.000033862 41 1 0.000006598 -0.000004009 0.000062652 42 1 -0.000114277 -0.000003043 0.000023436 43 1 -0.000021542 0.000001188 -0.000046288 44 1 -0.000019823 0.000040178 0.000040878 45 1 -0.000035307 -0.000043691 0.000085544 46 1 -0.000170094 -0.000045257 0.000031264 47 1 0.000075970 0.000043968 -0.000094106 48 1 0.000076749 0.000004746 0.000028145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661960 RMS 0.000180576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619479 RMS 0.000161238 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-04 DEPred=-1.22D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7405D-01 Trust test= 8.21D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00241 0.00512 0.00622 0.00806 Eigenvalues --- 0.00911 0.01100 0.01154 0.01400 0.01572 Eigenvalues --- 0.01589 0.01645 0.01655 0.01676 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02253 0.02331 0.02428 Eigenvalues --- 0.02475 0.02501 0.02768 0.03667 0.04684 Eigenvalues --- 0.04827 0.04945 0.05415 0.05497 0.05606 Eigenvalues --- 0.05812 0.06598 0.06815 0.09354 0.12787 Eigenvalues --- 0.14226 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16015 0.16055 0.17008 Eigenvalues --- 0.17045 0.18434 0.19046 0.21672 0.22120 Eigenvalues --- 0.22431 0.22832 0.23191 0.23601 0.23827 Eigenvalues --- 0.23998 0.24062 0.24635 0.24822 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25127 Eigenvalues --- 0.25382 0.25837 0.26969 0.27533 0.28022 Eigenvalues --- 0.28549 0.29292 0.31294 0.31928 0.34418 Eigenvalues --- 0.34480 0.34508 0.34585 0.34776 0.35047 Eigenvalues --- 0.35220 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35565 0.35603 0.35641 0.35869 0.35899 Eigenvalues --- 0.36019 0.37522 0.40568 0.41105 0.41788 Eigenvalues --- 0.42287 0.42444 0.43144 0.44695 0.44767 Eigenvalues --- 0.45870 0.46096 0.46512 0.46618 0.46723 Eigenvalues --- 0.47080 0.47536 0.47626 0.48248 0.50297 Eigenvalues --- 0.51385 0.51919 0.53699 0.54534 0.57438 Eigenvalues --- 0.60056 0.64275 1.25244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.07399309D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06170 0.29449 0.21669 0.55052 Iteration 1 RMS(Cart)= 0.01920795 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00016769 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33920 -0.00019 0.00393 -0.00431 -0.00038 3.33882 R2 3.25724 0.00013 0.00341 -0.00334 0.00007 3.25731 R3 2.57283 0.00007 0.00296 -0.00297 -0.00001 2.57282 R4 2.54990 -0.00008 -0.00455 0.00462 0.00006 2.54997 R5 2.67598 -0.00009 -0.00468 0.00452 -0.00016 2.67582 R6 1.84878 -0.00026 -0.00059 0.00048 -0.00011 1.84867 R7 2.57564 -0.00031 -0.00072 0.00023 -0.00049 2.57515 R8 2.75578 -0.00028 -0.00257 0.00246 -0.00011 2.75567 R9 2.54555 -0.00001 0.00278 -0.00267 0.00012 2.54567 R10 2.45690 -0.00016 -0.00354 0.00349 -0.00005 2.45685 R11 2.61833 -0.00040 -0.00153 0.00105 -0.00048 2.61785 R12 2.50744 0.00008 0.00069 -0.00054 0.00015 2.50758 R13 2.51020 -0.00034 -0.00391 0.00350 -0.00041 2.50979 R14 2.56896 -0.00017 -0.00141 0.00117 -0.00023 2.56872 R15 2.20090 -0.00037 -0.00099 0.00087 -0.00011 2.20078 R16 2.97205 -0.00035 0.00192 -0.00306 -0.00114 2.97091 R17 2.94018 -0.00043 -0.00009 -0.00063 -0.00072 2.93946 R18 2.91609 -0.00053 -0.00069 0.00013 -0.00056 2.91552 R19 2.91040 -0.00020 -0.00037 0.00008 -0.00029 2.91011 R20 2.85848 -0.00005 -0.00085 0.00061 -0.00024 2.85824 R21 2.06485 0.00018 0.00148 -0.00120 0.00028 2.06513 R22 2.06306 0.00003 0.00020 -0.00011 0.00009 2.06315 R23 2.05744 0.00031 0.00075 -0.00045 0.00029 2.05773 R24 2.64297 -0.00028 -0.00133 0.00122 -0.00012 2.64286 R25 2.64755 -0.00036 -0.00045 0.00010 -0.00035 2.64720 R26 2.06138 -0.00007 -0.00073 0.00074 0.00001 2.06139 R27 2.06451 0.00013 0.00040 -0.00032 0.00008 2.06459 R28 2.06576 0.00006 0.00025 -0.00016 0.00009 2.06585 R29 2.62241 0.00007 -0.00047 0.00059 0.00012 2.62254 R30 2.63575 0.00011 -0.00064 0.00077 0.00013 2.63588 R31 2.04655 0.00004 0.00032 -0.00027 0.00004 2.04659 R32 2.59790 0.00013 -0.00031 0.00051 0.00020 2.59811 R33 2.78594 -0.00007 0.00024 -0.00039 -0.00015 2.78579 R34 2.62592 -0.00005 0.00080 -0.00093 -0.00013 2.62579 R35 2.04665 -0.00004 -0.00005 -0.00001 -0.00006 2.04659 R36 2.62444 -0.00006 0.00053 -0.00064 -0.00011 2.62433 R37 2.04827 -0.00006 0.00006 -0.00016 -0.00010 2.04817 R38 2.04205 0.00006 0.00053 -0.00051 0.00002 2.04207 R39 2.04080 -0.00005 -0.00005 -0.00004 -0.00009 2.04071 R40 2.65981 -0.00020 -0.00178 0.00161 -0.00017 2.65964 R41 2.65913 -0.00047 -0.00087 0.00029 -0.00059 2.65854 R42 2.04314 0.00000 -0.00004 -0.00005 -0.00009 2.04305 R43 2.62204 0.00012 0.00002 0.00015 0.00017 2.62221 R44 2.04882 0.00010 0.00102 -0.00094 0.00008 2.04890 R45 2.62363 0.00024 0.00017 0.00011 0.00028 2.62392 R46 2.04659 0.00012 0.00047 -0.00027 0.00020 2.04678 R47 2.65890 -0.00031 -0.00107 0.00070 -0.00037 2.65853 R48 2.04908 0.00001 0.00039 -0.00040 -0.00001 2.04907 R49 2.65639 -0.00019 -0.00093 0.00073 -0.00019 2.65619 R50 2.04941 -0.00002 0.00038 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Maximum Force 0.000619 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.145739 0.000006 NO RMS Displacement 0.019240 0.000004 NO Predicted change in Energy=-4.254748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761804 -1.780200 2.571591 2 9 0 -3.579500 -1.116370 1.755038 3 9 0 -7.058693 -1.126018 -1.400068 4 8 0 -0.887977 0.262989 -1.288522 5 7 0 -2.109560 2.063661 0.699963 6 7 0 1.549564 -1.021592 0.239448 7 7 0 -1.778681 2.765594 -0.420211 8 7 0 -3.436681 3.816686 0.706668 9 7 0 8.664116 1.019674 -1.641705 10 6 0 -1.575142 -0.223827 -0.150177 11 6 0 -0.894218 -1.580818 0.257901 12 6 0 -1.436373 0.806946 1.006466 13 6 0 -3.062269 -0.471199 -0.478175 14 6 0 -0.816313 -2.554266 -0.932818 15 6 0 0.478034 -1.403663 0.868837 16 6 0 -3.990858 -0.901021 0.475181 17 6 0 -3.554548 -0.274865 -1.774886 18 6 0 2.663612 -0.992543 1.062328 19 6 0 -5.332033 -1.128393 0.200407 20 6 0 -4.893139 -0.489257 -2.103240 21 6 0 -3.099188 2.705336 1.350802 22 6 0 2.423153 -1.371463 2.361880 23 6 0 -5.759559 -0.912859 -1.104009 24 6 0 3.958549 -0.569289 0.499125 25 6 0 -2.605231 3.802399 -0.368603 26 6 0 5.145431 -0.620463 1.253792 27 6 0 4.022908 -0.099863 -0.825524 28 6 0 6.355268 -0.213035 0.709941 29 6 0 5.227778 0.309431 -1.381174 30 6 0 6.405197 0.256499 -0.615287 31 6 0 7.650713 0.677134 -1.181287 32 1 0 -1.533973 -2.021404 1.026571 33 1 0 -0.376435 1.016928 1.162689 34 1 0 -1.865940 0.424908 1.931252 35 1 0 -0.168619 -2.153227 -1.713582 36 1 0 -1.808878 -2.729608 -1.354364 37 1 0 -0.410426 -3.513965 -0.602180 38 1 0 -1.071592 1.221596 -1.354697 39 1 0 -2.858984 0.047832 -2.539716 40 1 0 -6.011487 -1.459584 0.976014 41 1 0 -5.260992 -0.334117 -3.110878 42 1 0 -3.527236 2.339159 2.272986 43 1 0 3.111555 -1.428241 3.191976 44 1 0 -2.600805 4.569110 -1.130831 45 1 0 5.130662 -0.986793 2.274154 46 1 0 3.113025 -0.059260 -1.411692 47 1 0 7.262230 -0.258552 1.302477 48 1 0 5.263331 0.670685 -2.403084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467029 0.000000 3 F 8.795579 4.696762 0.000000 4 O 4.668711 4.290709 6.326099 0.000000 5 N 5.150048 3.658758 6.251249 2.947670 0.000000 6 N 2.575838 5.349139 8.763619 3.150626 4.808331 7 N 6.005763 4.800448 6.631990 2.794700 1.362711 8 N 7.240880 5.045247 6.479786 4.806811 2.198725 9 N 9.382839 12.884357 15.870385 9.588523 11.074538 10 C 3.910452 2.905844 5.696096 1.415985 2.498188 11 C 2.852248 3.109319 6.399724 2.406468 3.867131 12 C 3.738305 2.975315 6.413910 2.421486 1.458238 13 C 5.063407 2.381389 4.153322 2.433770 2.953165 14 C 3.920525 4.114282 6.420711 2.840526 5.065937 15 C 1.766826 4.163108 7.875740 3.049247 4.329722 16 C 5.268367 1.361479 3.602610 3.754123 3.518402 17 C 6.307836 3.628927 3.625463 2.763411 3.698861 18 C 2.552479 6.282644 10.030176 4.440342 5.679336 19 C 6.571318 2.342732 2.354333 4.889018 4.563234 20 C 7.449762 4.123739 2.364221 4.155835 4.703579 21 C 6.042981 3.872925 6.158266 4.221439 1.347109 22 C 1.723694 6.038639 10.203818 5.192345 5.925161 23 C 7.535946 3.601141 1.349385 5.014875 5.043459 24 C 3.997574 7.661514 11.193592 5.232320 6.617757 25 C 7.151718 5.445488 6.722093 4.040128 2.100174 26 C 4.722052 8.753376 12.499569 6.606501 7.755395 27 C 4.999872 8.092539 11.143832 4.945990 6.679454 28 C 6.099884 10.030346 13.609556 7.528947 8.765657 29 C 6.319480 9.457108 12.370055 6.116633 7.825918 30 C 6.793542 10.353617 13.557418 7.324184 8.803227 31 C 8.220683 11.745481 14.821129 8.549400 10.036158 32 H 2.777744 2.352430 6.100232 3.315933 4.138325 33 H 3.332344 3.893773 7.470778 2.615059 2.076893 34 H 3.489638 2.311467 6.361427 3.368913 2.064204 35 H 4.400857 4.973982 6.973275 2.556609 5.232074 36 H 4.787787 3.925050 5.489459 3.131777 5.223610 37 H 3.801696 4.620385 7.109035 3.868398 5.974324 38 H 5.271419 4.628838 6.431076 0.978275 2.451138 39 H 6.525126 4.507707 4.507136 2.344494 3.888538 40 H 6.966071 2.576672 2.617952 5.860524 5.264457 41 H 8.405694 5.207348 2.604939 4.775017 5.495760 42 H 5.954338 3.494522 6.161978 4.894947 2.135440 43 H 2.455622 6.850713 11.162982 6.239501 6.757481 44 H 8.082624 6.450641 7.237385 4.636953 3.141720 45 H 4.450268 8.726580 12.731838 7.104831 8.012750 46 H 4.935221 7.479007 10.227510 4.015848 6.020073 47 H 6.795704 10.885025 14.599490 8.568031 9.673993 48 H 7.142686 9.933740 12.492656 6.264747 8.119655 6 7 8 9 10 6 N 0.000000 7 N 5.084795 0.000000 8 N 6.963466 2.263540 0.000000 9 N 7.636907 10.657968 12.639914 0.000000 10 C 3.248388 3.008485 4.530480 10.421773 0.000000 11 C 2.507019 4.487027 5.983189 10.086268 1.572136 12 C 3.584367 2.447220 3.626244 10.444038 1.555497 13 C 4.699672 3.482497 4.464302 11.877903 1.542829 14 C 3.052978 5.430454 7.081192 10.156480 2.572799 15 C 1.300110 4.912953 6.527122 8.898725 2.577971 16 C 5.546746 4.374874 4.755781 12.973767 2.585604 17 C 5.537789 3.772697 4.786731 12.287771 2.561315 18 C 1.385308 6.004622 7.776166 6.882358 4.475280 19 C 6.882537 5.307977 5.320006 14.279347 3.880127 20 C 6.876045 4.809001 5.343968 13.648774 3.859276 21 C 6.061022 2.209945 1.328122 12.254463 3.627072 22 C 2.321699 6.520021 7.999641 7.790754 4.859409 23 C 7.432360 5.463148 5.571616 14.562492 4.346712 24 C 2.464796 6.699435 8.600539 5.408356 5.582354 25 C 6.395540 1.326956 1.359309 11.677437 4.161644 26 C 3.757667 7.887395 9.676791 4.843045 6.877104 27 C 2.846257 6.483329 8.563436 4.843586 5.640002 28 C 4.895908 8.735593 10.588717 3.518606 7.976924 29 C 4.234064 7.486432 9.577723 3.518627 6.933934 30 C 5.093257 8.562095 10.549174 2.595897 8.008299 31 C 6.490622 9.687847 11.676963 1.164605 9.326913 32 H 3.335774 5.006836 6.148652 10.971275 2.148887 33 H 2.952526 2.744030 4.172733 9.465526 2.167946 34 H 4.076792 3.319007 3.933318 11.135612 2.199493 35 H 2.836737 5.334783 7.223413 9.385610 2.853967 36 H 4.091050 5.574119 7.053478 11.127590 2.789917 37 H 3.280522 6.429471 8.038018 10.197147 3.519358 38 H 3.800480 1.938342 4.071531 9.742030 1.947737 39 H 5.320030 3.611868 5.007695 11.598825 2.726160 40 H 7.609459 6.141516 5.877176 15.111998 4.740945 41 H 7.621088 5.382786 5.927135 14.067688 4.728996 42 H 6.419020 3.239228 2.155142 12.872253 4.031288 43 H 3.364907 7.385835 8.750166 7.758072 5.880963 44 H 7.096420 2.105597 2.154352 11.821926 4.998591 45 H 4.118920 8.311380 9.946346 5.643151 7.171284 46 H 2.469161 5.735122 7.899940 5.659648 4.857717 47 H 5.860615 9.687682 11.464260 3.502478 8.956035 48 H 4.861979 7.609886 9.760025 3.502403 7.255374 11 12 13 14 15 11 C 0.000000 12 C 2.560410 0.000000 13 C 2.544309 2.545850 0.000000 14 C 1.539962 3.929764 3.096803 0.000000 15 C 1.512515 2.927573 3.900984 2.499037 0.000000 16 C 3.177816 3.118463 1.398540 3.846222 4.514268 17 C 3.593758 3.659631 1.400837 3.660967 4.952290 18 C 3.694769 4.477852 5.952365 4.304586 2.232310 19 C 4.461188 4.423962 2.458498 4.869194 5.854866 20 C 4.770520 4.826970 2.448111 4.717485 6.206358 21 C 4.942412 2.547039 3.665637 6.171698 5.469248 22 C 3.933892 4.634496 6.242294 4.769507 2.452285 23 C 5.096323 5.108989 2.803945 5.211449 6.560531 24 C 4.962935 5.590760 7.089190 5.365622 3.598173 25 C 5.683229 3.497110 4.299363 6.627651 6.175828 26 C 6.196083 6.739348 8.389775 6.638016 4.748283 27 C 5.248349 5.829428 7.103398 5.427123 4.139672 28 C 7.391225 7.863711 9.495697 7.720854 5.998726 29 C 6.613505 7.096426 8.375540 6.703195 5.527867 30 C 7.577576 8.026412 9.496381 7.755736 6.331669 31 C 8.954633 9.347633 10.797268 9.066102 7.744678 32 H 1.092820 2.830105 2.646334 2.153644 2.110606 33 H 2.799112 1.091772 3.481474 4.163901 2.583743 34 H 2.786985 1.088904 2.835410 4.263812 3.156994 35 H 2.177359 4.215268 3.567724 1.090840 2.765664 36 H 2.180761 4.268430 2.727473 1.092534 3.454087 37 H 2.170450 4.723408 4.038077 1.093200 2.721513 38 H 3.238126 2.424890 2.756200 3.807924 3.773252 39 H 3.786750 3.895573 2.135572 3.677709 4.986057 40 H 5.168833 5.105855 3.433579 5.641969 6.490647 41 H 5.654348 5.734305 3.432827 5.424775 7.065301 42 H 5.134157 2.885040 3.960201 6.447627 5.658845 43 H 4.967725 5.518710 7.245829 5.806032 3.511839 44 H 6.531664 4.480828 5.103295 7.346163 7.010844 45 H 6.381013 6.924629 8.658249 6.936004 4.878078 46 H 4.600073 5.224445 6.259025 4.679110 3.735158 47 H 8.328695 8.768615 10.479085 8.690782 6.893812 48 H 7.075699 7.518619 8.621182 7.037333 6.156903 16 17 18 19 20 16 C 0.000000 17 C 2.375971 0.000000 18 C 6.680950 6.872435 0.000000 19 C 1.387786 2.791011 8.043115 0.000000 20 C 2.762592 1.394850 8.208447 2.430620 0.000000 21 C 3.816752 4.342681 6.853276 4.583283 5.035285 22 C 6.702275 7.351753 1.374859 8.054437 8.616479 23 C 2.371135 2.391481 8.697653 1.389508 1.388735 24 C 7.956362 7.855218 1.474179 9.312183 9.226651 25 C 4.975348 4.416210 7.266343 5.663208 5.163506 26 C 9.173698 9.218567 2.516850 10.542527 10.585829 27 C 8.158072 7.638701 2.491696 9.467066 9.015547 28 C 10.371632 10.216782 3.789477 11.734160 11.598144 29 C 9.481272 8.810544 3.773697 10.773967 10.178028 30 C 10.516984 10.041093 4.286486 11.846766 11.420270 31 C 11.864259 11.261285 5.717762 13.180315 12.631654 32 H 2.756007 3.870566 4.321985 3.988142 4.840163 33 H 4.149127 4.516468 3.645536 5.485102 5.773690 34 H 2.897155 4.132377 4.825043 4.174012 5.126086 35 H 4.579106 3.872534 4.132117 5.601293 5.024113 36 H 3.384081 3.041376 5.372239 4.170591 3.884927 37 H 4.561543 4.663959 4.310205 5.527867 5.612197 38 H 4.046736 2.929339 4.969524 5.108049 4.253417 39 H 3.357241 1.083009 6.675041 3.873984 2.148665 40 H 2.155405 3.873959 8.688091 1.083010 3.416729 41 H 3.846354 2.168026 8.980452 3.405955 1.083845 42 H 3.734409 4.818623 7.133900 4.424567 5.386741 43 H 7.622546 8.392671 2.219434 8.962900 9.643450 44 H 5.868037 4.978808 7.965929 6.457039 5.638036 45 H 9.297623 9.609082 2.748617 10.667168 10.949234 46 H 7.398244 6.680938 2.682119 8.663771 8.047472 47 H 11.301733 11.246027 4.663015 12.672279 12.625575 48 H 9.818079 8.890652 4.640468 11.057875 10.226889 21 22 23 24 25 21 C 0.000000 22 C 6.938214 0.000000 23 C 5.118106 8.898285 0.000000 24 C 7.826888 2.543773 9.855440 0.000000 25 C 2.098545 7.714209 5.720512 7.933966 0.000000 26 C 8.890675 3.033589 11.160803 1.407420 9.070096 27 C 7.958001 3.786255 9.820141 1.406839 7.705106 28 C 9.915358 4.419546 12.269849 2.432205 9.878132 29 C 9.085286 4.970089 11.058589 2.432821 8.636097 30 C 10.009778 5.231679 12.230598 2.812460 9.686180 31 C 11.228778 6.639139 13.504423 4.243751 10.752308 32 H 4.989699 4.226621 4.860433 5.705667 6.083648 33 H 3.209282 3.870421 6.151424 4.663527 3.882168 34 H 2.656722 4.669979 5.114948 6.079810 4.152508 35 H 6.448590 4.892630 5.759227 4.943526 6.573851 36 H 6.206564 5.793540 4.355587 6.431610 6.653797 37 H 7.051474 4.626569 5.969154 5.382559 7.642048 38 H 3.692202 5.722774 5.157110 5.652101 3.159901 39 H 4.717644 7.344455 3.376021 7.489603 4.344525 40 H 5.095931 8.548190 2.165380 10.021062 6.410853 41 H 5.815347 9.490693 2.147332 9.903907 5.628845 42 H 1.080617 7.013111 5.192589 8.224513 3.157397 43 H 7.684381 1.079898 9.870044 2.950702 8.527541 44 H 3.143333 8.528165 6.326961 8.490290 1.081137 45 H 9.067239 2.736106 11.402384 2.167692 9.474417 46 H 7.339343 4.054336 8.918859 2.150874 6.978460 47 H 10.777103 5.077162 13.258442 3.414124 10.800492 48 H 9.389525 5.911164 11.211570 3.415085 8.709823 26 27 28 29 30 26 C 0.000000 27 C 2.419636 0.000000 28 C 1.387615 2.794702 0.000000 29 C 2.795448 1.388518 2.432481 0.000000 30 C 2.418580 2.417953 1.406835 1.405596 0.000000 31 C 3.726902 3.727098 2.459130 2.458815 1.431292 32 H 6.828522 6.164536 8.100036 7.546609 8.421103 33 H 5.760239 4.955243 6.858105 6.195079 7.051949 34 H 7.121172 6.523322 8.335876 7.829837 8.655919 35 H 6.276449 4.751195 7.224881 5.941068 7.087178 36 H 7.720970 6.419108 8.789070 7.664920 8.771208 37 H 6.533341 5.600038 7.641493 6.856715 7.789050 38 H 6.989190 5.289632 7.840863 6.365125 7.574993 39 H 8.883017 7.093709 9.773984 8.173518 9.464250 40 H 11.191878 10.285109 12.432269 11.619245 12.635317 41 H 11.288312 9.563918 12.229097 10.649899 11.944739 42 H 9.220264 8.517879 10.325729 9.701698 10.551437 43 H 2.923306 4.328447 4.261326 5.330254 5.308642 44 H 9.624047 8.109630 10.318362 8.915956 9.998624 45 H 1.084231 3.409072 2.131930 3.879569 3.393978 46 H 3.398592 1.083110 3.877771 2.146869 3.401817 47 H 2.148066 3.879018 1.084321 3.415199 2.162777 48 H 3.879910 2.149672 3.415290 1.084467 2.161394 31 32 33 34 35 31 C 0.000000 32 H 9.824215 0.000000 33 H 8.369276 3.254211 0.000000 34 H 10.015897 2.629276 1.777584 0.000000 35 H 8.332841 3.064311 4.285558 4.776243 0.000000 36 H 10.055829 2.499195 4.735397 4.555162 1.775303 37 H 9.103990 2.478493 4.862604 4.904235 1.773497 38 H 8.741002 4.049850 2.619612 3.473207 3.511921 39 H 10.615794 4.330796 4.561798 4.595420 3.572845 40 H 13.995543 4.512907 6.158066 4.652887 6.469480 41 H 13.094200 5.818598 6.629299 6.125812 5.585146 42 H 11.816973 4.953903 3.592854 2.557546 6.881465 43 H 6.645448 5.159628 4.718361 5.458850 5.945557 44 H 10.965567 7.016223 4.777662 5.204881 7.172513 45 H 4.589050 6.858881 5.964761 7.145833 6.733869 46 H 4.602822 5.602653 4.467880 6.016626 3.904488 47 H 2.682445 8.975353 7.745682 9.175291 8.240384 48 H 2.681869 8.075470 6.681435 8.347058 6.160842 36 37 38 39 40 36 H 0.000000 37 H 1.771062 0.000000 38 H 4.019404 4.840347 0.000000 39 H 3.197180 4.736653 2.444743 0.000000 40 H 4.970468 6.171148 6.084695 4.956908 0.000000 41 H 4.554208 6.319255 4.801613 2.498350 4.304951 42 H 6.465510 7.227734 4.520975 5.372043 4.720603 43 H 6.824472 5.581238 6.722544 8.407046 9.388364 44 H 7.344958 8.391265 3.687066 4.742739 7.239938 45 H 8.022516 6.735248 7.517546 9.385002 11.227475 46 H 5.599926 5.000500 4.376627 6.078553 9.535134 47 H 9.769847 8.549567 8.871528 10.830296 13.331940 48 H 7.916940 7.276405 6.444677 8.147308 11.961516 41 42 43 44 45 41 H 0.000000 42 H 6.256062 0.000000 43 H 10.536727 7.688393 0.000000 44 H 5.919360 4.173359 9.342694 0.000000 45 H 11.722246 9.274759 2.261430 10.111260 0.000000 46 H 8.549091 7.963813 4.802902 7.358570 4.303096 47 H 13.278347 11.140133 4.708129 11.247523 2.453176 48 H 10.595847 10.095716 6.351403 8.869103 4.964010 46 47 48 46 H 0.000000 47 H 4.962089 0.000000 48 H 2.477800 4.311643 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697268 0.0621611 0.0589175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8435090208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000256 0.000761 0.000808 Rot= 1.000000 -0.000092 -0.000093 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3414 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1651 1450. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -1795.44364899 A.U. after 10 cycles NFock= 10 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 -0.000108879 0.000027975 -0.000152680 2 9 0.000149110 -0.000153226 -0.000005788 3 9 0.000090152 0.000025250 0.000048075 4 8 -0.000002468 -0.000305157 0.000047126 5 7 -0.000250587 -0.000435357 0.000099346 6 7 0.000024107 -0.000126124 0.000152706 7 7 -0.000291235 0.000474291 0.000410516 8 7 0.000406141 -0.000292585 -0.000274238 9 7 -0.000217624 -0.000065707 0.000102804 10 6 0.000080693 0.000031371 0.000021218 11 6 -0.000008803 0.000065430 -0.000234858 12 6 0.000053592 0.000101793 0.000014797 13 6 0.000080477 0.000100145 -0.000203628 14 6 -0.000014124 0.000010054 -0.000021011 15 6 0.000139945 -0.000160596 0.000152729 16 6 0.000015634 -0.000034431 0.000049163 17 6 0.000095700 -0.000058876 0.000074164 18 6 -0.000090424 0.000170958 -0.000051120 19 6 0.000000345 0.000028501 -0.000046405 20 6 -0.000065251 -0.000056436 0.000071148 21 6 0.000279745 0.000102115 0.000193414 22 6 0.000105071 -0.000078546 0.000026074 23 6 -0.000097560 -0.000018525 -0.000111639 24 6 0.000099951 -0.000004334 -0.000041013 25 6 -0.000262532 0.000437405 -0.000390169 26 6 -0.000047490 0.000076684 -0.000176700 27 6 -0.000066573 -0.000048682 0.000062532 28 6 -0.000198424 -0.000003200 -0.000110981 29 6 0.000076848 -0.000065464 0.000244568 30 6 0.000005656 0.000007709 -0.000010925 31 6 0.000355147 0.000112136 -0.000157090 32 1 -0.000102368 -0.000111842 0.000168297 33 1 -0.000051007 0.000033402 -0.000029782 34 1 -0.000055781 -0.000020686 -0.000009421 35 1 -0.000049955 0.000044346 0.000129912 36 1 -0.000100373 0.000025886 -0.000027205 37 1 -0.000009608 -0.000037307 0.000010314 38 1 -0.000013424 0.000165581 -0.000122263 39 1 0.000099071 0.000053902 0.000041881 40 1 0.000001032 0.000003159 -0.000015322 41 1 -0.000008307 0.000000731 0.000026627 42 1 -0.000050650 -0.000052716 0.000042305 43 1 0.000022790 -0.000012732 -0.000032025 44 1 -0.000012271 0.000057492 -0.000026596 45 1 -0.000023374 -0.000027881 0.000077125 46 1 -0.000070143 -0.000020842 0.000029516 47 1 0.000049855 0.000021856 -0.000036919 48 1 0.000038172 0.000013080 -0.000008578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474291 RMS 0.000138258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523090 RMS 0.000121605 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-05 DEPred=-4.25D-05 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.24D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00291 0.00613 0.00717 0.00833 Eigenvalues --- 0.00953 0.01096 0.01154 0.01437 0.01571 Eigenvalues --- 0.01604 0.01646 0.01655 0.01702 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02256 0.02351 0.02426 Eigenvalues --- 0.02473 0.02500 0.02886 0.03727 0.04744 Eigenvalues --- 0.04841 0.05084 0.05484 0.05496 0.05602 Eigenvalues --- 0.05803 0.06645 0.07195 0.09319 0.12815 Eigenvalues --- 0.14576 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16113 0.16898 Eigenvalues --- 0.17135 0.18442 0.19112 0.21846 0.22256 Eigenvalues --- 0.22360 0.22672 0.23007 0.23414 0.23631 Eigenvalues --- 0.23956 0.24124 0.24610 0.24733 0.24870 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25037 Eigenvalues --- 0.25496 0.26800 0.27111 0.27899 0.28535 Eigenvalues --- 0.29285 0.31042 0.31805 0.32938 0.34363 Eigenvalues --- 0.34421 0.34523 0.34630 0.34869 0.35059 Eigenvalues --- 0.35218 0.35362 0.35416 0.35438 0.35523 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35961 Eigenvalues --- 0.36017 0.38788 0.40418 0.41091 0.41752 Eigenvalues --- 0.42088 0.42418 0.43093 0.44261 0.44740 Eigenvalues --- 0.45800 0.46091 0.46459 0.46679 0.46967 Eigenvalues --- 0.47089 0.47532 0.47587 0.48165 0.50705 Eigenvalues --- 0.51226 0.52260 0.53544 0.54286 0.57933 Eigenvalues --- 0.60360 0.64361 1.25152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.48449591D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51273 0.28634 0.14681 0.06568 -0.01156 Iteration 1 RMS(Cart)= 0.01442500 RMS(Int)= 0.00002260 Iteration 2 RMS(Cart)= 0.00006833 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00013 0.00035 -0.00088 -0.00053 3.33829 R2 3.25731 0.00013 0.00001 0.00037 0.00039 3.25770 R3 2.57282 0.00006 0.00005 0.00007 0.00011 2.57294 R4 2.54997 -0.00010 -0.00012 -0.00002 -0.00014 2.54983 R5 2.67582 0.00001 0.00018 -0.00038 -0.00019 2.67563 R6 1.84867 0.00017 0.00001 0.00012 0.00014 1.84881 R7 2.57515 0.00033 0.00055 -0.00054 0.00001 2.57516 R8 2.75567 0.00033 -0.00004 0.00053 0.00049 2.75616 R9 2.54567 -0.00013 -0.00019 0.00017 -0.00001 2.54565 R10 2.45685 -0.00011 0.00001 -0.00022 -0.00021 2.45664 R11 2.61785 -0.00013 0.00046 -0.00106 -0.00059 2.61726 R12 2.50758 0.00002 -0.00017 0.00034 0.00017 2.50775 R13 2.50979 0.00016 0.00045 -0.00069 -0.00024 2.50954 R14 2.56872 -0.00027 0.00026 -0.00082 -0.00056 2.56816 R15 2.20078 -0.00025 0.00009 -0.00032 -0.00024 2.20055 R16 2.97091 0.00012 0.00127 -0.00185 -0.00058 2.97033 R17 2.93946 0.00025 0.00060 -0.00058 0.00002 2.93948 R18 2.91552 -0.00031 0.00029 -0.00142 -0.00113 2.91439 R19 2.91011 -0.00011 0.00023 -0.00072 -0.00049 2.90961 R20 2.85824 0.00010 0.00030 -0.00032 -0.00002 2.85822 R21 2.06513 0.00022 -0.00026 0.00084 0.00058 2.06571 R22 2.06315 -0.00005 -0.00011 0.00011 -0.00001 2.06314 R23 2.05773 0.00002 -0.00019 0.00053 0.00034 2.05807 R24 2.64286 -0.00008 -0.00000 -0.00021 -0.00022 2.64264 R25 2.64720 -0.00020 0.00029 -0.00086 -0.00057 2.64663 R26 2.06139 -0.00011 -0.00007 -0.00013 -0.00020 2.06119 R27 2.06459 0.00010 -0.00002 0.00028 0.00026 2.06485 R28 2.06585 0.00003 -0.00008 0.00022 0.00014 2.06599 R29 2.62254 0.00001 -0.00013 0.00024 0.00011 2.62264 R30 2.63588 0.00007 -0.00012 0.00030 0.00019 2.63607 R31 2.04659 0.00005 -0.00003 0.00015 0.00012 2.04671 R32 2.59811 0.00000 -0.00022 0.00039 0.00017 2.59828 R33 2.78579 0.00000 0.00016 -0.00028 -0.00012 2.78568 R34 2.62579 0.00002 0.00016 -0.00023 -0.00007 2.62572 R35 2.04659 -0.00001 0.00005 -0.00013 -0.00007 2.04652 R36 2.62433 -0.00004 0.00013 -0.00026 -0.00013 2.62420 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00012 2.04805 R38 2.04207 0.00007 0.00002 0.00013 0.00015 2.04222 R39 2.04071 -0.00001 0.00009 -0.00018 -0.00009 2.04062 R40 2.65964 -0.00013 0.00012 -0.00047 -0.00035 2.65929 R41 2.65854 -0.00016 0.00056 -0.00128 -0.00072 2.65783 R42 2.04305 0.00006 0.00013 -0.00009 0.00004 2.04309 R43 2.62221 0.00000 -0.00018 0.00032 0.00014 2.62235 R44 2.04890 0.00008 -0.00005 0.00028 0.00023 2.04913 R45 2.62392 0.00008 -0.00027 0.00062 0.00035 2.62427 R46 2.04678 0.00004 -0.00019 0.00043 0.00024 2.04702 R47 2.65853 -0.00012 0.00034 -0.00083 -0.00049 2.65804 R48 2.04907 0.00002 0.00002 0.00002 0.00004 2.04911 R49 2.65619 -0.00010 0.00017 -0.00049 -0.00032 2.65587 R50 2.04935 0.00001 0.00008 -0.00011 -0.00003 2.04932 R51 2.70475 0.00015 -0.00029 0.00083 0.00054 2.70529 A1 1.55781 0.00001 0.00031 -0.00049 -0.00018 1.55763 A2 1.87568 0.00019 0.00070 -0.00056 0.00014 1.87582 A3 2.09972 0.00052 0.00025 0.00066 0.00090 2.10062 A4 1.90727 -0.00038 -0.00018 -0.00060 -0.00078 1.90649 A5 2.27588 -0.00014 -0.00006 0.00001 -0.00005 2.27583 A6 1.96211 0.00012 0.00026 -0.00011 0.00015 1.96226 A7 1.79185 0.00048 0.00133 -0.00088 0.00045 1.79230 A8 1.79202 0.00040 0.00172 -0.00177 -0.00006 1.79196 A9 1.87050 0.00004 0.00094 -0.00124 -0.00030 1.87020 A10 1.90357 -0.00000 0.00049 0.00019 0.00068 1.90425 A11 1.93049 0.00002 -0.00064 0.00060 -0.00004 1.93045 A12 1.91806 0.00023 0.00011 0.00131 0.00142 1.91948 A13 1.91163 -0.00034 -0.00069 -0.00093 -0.00162 1.91000 A14 1.92871 0.00006 -0.00018 0.00006 -0.00013 1.92858 A15 1.94639 -0.00025 0.00026 -0.00164 -0.00137 1.94502 A16 1.97872 0.00026 0.00100 -0.00040 0.00060 1.97932 A17 1.85148 0.00001 -0.00050 0.00103 0.00053 1.85201 A18 1.91820 0.00002 0.00033 -0.00035 -0.00002 1.91818 A19 1.89508 0.00003 -0.00077 0.00075 -0.00003 1.89505 A20 1.86946 -0.00007 -0.00047 0.00083 0.00036 1.86982 A21 1.95370 0.00052 0.00044 0.00075 0.00119 1.95489 A22 1.88863 -0.00010 -0.00039 0.00070 0.00031 1.88894 A23 1.87418 -0.00025 -0.00003 -0.00071 -0.00074 1.87344 A24 1.89701 -0.00013 0.00029 -0.00069 -0.00040 1.89662 A25 1.94317 -0.00015 -0.00017 -0.00046 -0.00062 1.94254 A26 1.90598 0.00009 -0.00018 0.00046 0.00028 1.90626 A27 2.14642 -0.00014 0.00018 -0.00096 -0.00078 2.14563 A28 2.10953 0.00001 -0.00010 0.00039 0.00030 2.10983 A29 2.02723 0.00013 -0.00009 0.00056 0.00048 2.02771 A30 1.92951 -0.00014 0.00023 -0.00121 -0.00098 1.92852 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91756 0.00004 -0.00010 0.00049 0.00039 1.91795 A33 1.89892 0.00007 0.00001 0.00014 0.00015 1.89906 A34 1.89523 0.00006 0.00005 0.00028 0.00033 1.89556 A35 1.88927 0.00002 -0.00017 0.00054 0.00037 1.88964 A36 1.97883 -0.00003 -0.00046 0.00068 0.00021 1.97904 A37 2.10601 0.00012 0.00010 0.00024 0.00035 2.10636 A38 2.19769 -0.00009 0.00031 -0.00082 -0.00051 2.19718 A39 2.08152 -0.00010 0.00006 -0.00050 -0.00044 2.08108 A40 2.04003 0.00016 -0.00015 0.00086 0.00071 2.04074 A41 2.16163 -0.00007 0.00009 -0.00036 -0.00027 2.16136 A42 2.13366 -0.00006 0.00006 -0.00037 -0.00031 2.13334 A43 2.05983 -0.00007 -0.00004 -0.00029 -0.00034 2.05950 A44 2.08967 0.00013 -0.00001 0.00066 0.00065 2.09032 A45 1.99878 -0.00003 0.00001 -0.00013 -0.00012 1.99866 A46 2.07772 -0.00008 0.00064 -0.00142 -0.00079 2.07694 A47 2.20667 0.00011 -0.00064 0.00155 0.00091 2.20758 A48 2.04632 -0.00000 -0.00002 0.00005 0.00003 2.04635 A49 2.11135 0.00001 0.00001 0.00004 0.00005 2.11140 A50 2.12552 -0.00001 0.00001 -0.00009 -0.00008 2.12544 A51 2.06716 0.00001 -0.00005 0.00020 0.00014 2.06730 A52 2.12065 0.00001 0.00006 -0.00005 0.00002 2.12066 A53 2.09538 -0.00002 -0.00001 -0.00015 -0.00016 2.09522 A54 1.92938 -0.00001 -0.00096 0.00154 0.00058 1.92996 A55 2.14348 -0.00000 0.00010 -0.00012 -0.00002 2.14346 A56 2.21028 0.00001 0.00086 -0.00139 -0.00054 2.20975 A57 1.92722 -0.00007 -0.00012 0.00006 -0.00006 1.92716 A58 2.10415 0.00007 0.00018 -0.00006 0.00012 2.10427 A59 2.25180 0.00000 -0.00006 0.00001 -0.00006 2.25174 A60 2.06882 -0.00002 0.00006 -0.00017 -0.00011 2.06871 A61 2.08401 0.00004 -0.00008 0.00026 0.00018 2.08419 A62 2.13036 -0.00002 0.00001 -0.00009 -0.00007 2.13029 A63 2.12407 0.00010 -0.00074 0.00167 0.00093 2.12500 A64 2.08945 -0.00008 0.00051 -0.00119 -0.00067 2.08878 A65 2.06967 -0.00003 0.00023 -0.00048 -0.00026 2.06941 A66 2.00422 -0.00050 -0.00192 0.00172 -0.00020 2.00402 A67 2.12249 0.00027 0.00081 -0.00050 0.00031 2.12281 A68 2.15646 0.00023 0.00110 -0.00122 -0.00012 2.15634 A69 2.11114 0.00002 -0.00014 0.00030 0.00016 2.11130 A70 2.10066 -0.00003 0.00011 -0.00035 -0.00024 2.10042 A71 2.07137 0.00001 0.00003 0.00005 0.00008 2.07145 A72 2.11163 -0.00004 0.00000 -0.00016 -0.00016 2.11147 A73 2.07562 -0.00005 0.00028 -0.00081 -0.00053 2.07508 A74 2.09594 0.00009 -0.00028 0.00097 0.00070 2.09663 A75 2.09224 0.00008 -0.00023 0.00068 0.00046 2.09270 A76 2.09760 0.00002 -0.00020 0.00056 0.00036 2.09796 A77 2.09334 -0.00010 0.00043 -0.00124 -0.00082 2.09252 A78 2.09177 0.00011 -0.00039 0.00111 0.00073 2.09250 A79 2.09871 -0.00002 0.00000 0.00000 0.00001 2.09871 A80 2.09271 -0.00010 0.00038 -0.00111 -0.00073 2.09197 A81 2.08992 -0.00015 0.00052 -0.00145 -0.00093 2.08899 A82 2.09610 0.00006 -0.00024 0.00061 0.00037 2.09647 A83 2.09717 0.00009 -0.00028 0.00084 0.00055 2.09772 A84 3.14157 -0.00001 -0.00003 0.00004 0.00000 3.14158 A85 3.14126 -0.00001 -0.00002 -0.00064 -0.00066 3.14061 D1 0.00669 0.00000 -0.00001 -0.00028 -0.00029 0.00640 D2 3.11180 -0.00000 -0.00129 0.00243 0.00114 3.11294 D3 -0.00448 0.00003 0.00052 0.00035 0.00086 -0.00362 D4 3.13213 0.00001 0.00027 0.00000 0.00027 3.13239 D5 -2.79133 -0.00025 -0.00101 -0.00225 -0.00326 -2.79459 D6 -0.71567 0.00004 -0.00007 -0.00129 -0.00137 -0.71704 D7 1.40898 0.00013 -0.00039 -0.00071 -0.00110 1.40788 D8 3.11777 -0.00005 -0.00041 -0.00056 -0.00097 3.11680 D9 0.00052 -0.00012 -0.00100 -0.00317 -0.00417 -0.00365 D10 -0.99394 -0.00006 -0.00332 0.00447 0.00115 -0.99279 D11 1.09607 0.00004 -0.00294 0.00453 0.00159 1.09767 D12 -3.13172 -0.00004 -0.00337 0.00506 0.00169 -3.13003 D13 2.11748 0.00003 -0.00258 0.00770 0.00512 2.12259 D14 -2.07569 0.00013 -0.00220 0.00776 0.00556 -2.07013 D15 -0.02030 0.00005 -0.00263 0.00829 0.00565 -0.01465 D16 -0.00542 0.00011 0.00088 0.00308 0.00396 -0.00146 D17 -3.13772 0.00003 0.00091 -0.00004 0.00086 -3.13686 D18 -3.11942 0.00002 0.00020 0.00011 0.00032 -3.11910 D19 0.03147 -0.00006 0.00023 -0.00301 -0.00278 0.02868 D20 -0.00691 -0.00003 -0.00051 0.00014 -0.00037 -0.00728 D21 -3.10975 -0.00003 0.00087 -0.00278 -0.00191 -3.11167 D22 0.00341 0.00005 0.00094 0.00014 0.00107 0.00448 D23 -3.13368 0.00002 0.00037 -0.00019 0.00018 -3.13350 D24 0.00457 0.00009 0.00083 0.00235 0.00318 0.00775 D25 -3.14059 0.00003 0.00041 0.00034 0.00075 -3.13984 D26 0.00762 -0.00004 -0.00034 -0.00153 -0.00187 0.00576 D27 3.13948 0.00004 -0.00037 0.00175 0.00138 3.14086 D28 -0.00772 -0.00003 -0.00033 -0.00058 -0.00092 -0.00864 D29 3.13752 0.00003 0.00010 0.00147 0.00157 3.13909 D30 -0.92188 0.00002 -0.00682 -0.00222 -0.00904 -0.93093 D31 1.25431 0.00004 -0.00538 -0.00431 -0.00970 1.24461 D32 -2.98212 0.00011 -0.00573 -0.00286 -0.00859 -2.99072 D33 -2.98816 -0.00013 -0.00802 -0.00245 -0.01046 -2.99863 D34 -0.81196 -0.00010 -0.00658 -0.00454 -0.01112 -0.82309 D35 1.23478 -0.00004 -0.00693 -0.00309 -0.01002 1.22477 D36 1.17307 -0.00013 -0.00742 -0.00275 -0.01017 1.16291 D37 -2.93391 -0.00011 -0.00598 -0.00484 -0.01083 -2.94474 D38 -0.88716 -0.00005 -0.00633 -0.00339 -0.00972 -0.89688 D39 1.14355 0.00009 0.00324 0.00184 0.00508 1.14862 D40 -0.94155 -0.00003 0.00326 0.00096 0.00421 -0.93734 D41 -3.04167 0.00003 0.00339 0.00112 0.00451 -3.03715 D42 -3.09389 0.00027 0.00474 0.00120 0.00594 -3.08795 D43 1.10420 0.00015 0.00475 0.00032 0.00507 1.10928 D44 -0.99592 0.00020 0.00489 0.00049 0.00537 -0.99054 D45 -0.98218 0.00003 0.00383 0.00093 0.00476 -0.97742 D46 -3.06728 -0.00009 0.00385 0.00005 0.00389 -3.06338 D47 1.11579 -0.00003 0.00398 0.00021 0.00419 1.11998 D48 -3.09431 -0.00023 -0.00735 -0.00208 -0.00943 -3.10374 D49 0.05066 -0.00016 -0.00784 0.00093 -0.00691 0.04375 D50 1.13100 -0.00007 -0.00770 -0.00036 -0.00805 1.12295 D51 -2.00722 -0.00001 -0.00819 0.00266 -0.00553 -2.01275 D52 -0.98453 -0.00018 -0.00727 -0.00141 -0.00868 -0.99321 D53 2.16044 -0.00011 -0.00776 0.00160 -0.00616 2.15428 D54 1.12609 0.00009 0.00264 -0.00114 0.00150 1.12760 D55 -0.97967 0.00012 0.00249 -0.00038 0.00211 -0.97756 D56 -3.06561 0.00010 0.00279 -0.00124 0.00154 -3.06407 D57 -1.08359 -0.00008 0.00089 0.00087 0.00176 -1.08183 D58 3.09383 -0.00005 0.00074 0.00162 0.00237 3.09620 D59 1.00789 -0.00007 0.00103 0.00076 0.00180 1.00969 D60 -3.12323 -0.00002 0.00172 -0.00037 0.00135 -3.12188 D61 1.05419 0.00001 0.00157 0.00039 0.00196 1.05615 D62 -1.03175 -0.00001 0.00186 -0.00047 0.00139 -1.03037 D63 1.96237 0.00009 0.00132 -0.00097 0.00035 1.96272 D64 -1.22057 0.00009 -0.00016 0.00215 0.00199 -1.21858 D65 -2.12946 -0.00003 0.00268 -0.00372 -0.00104 -2.13049 D66 0.97078 -0.00003 0.00121 -0.00060 0.00061 0.97139 D67 -0.07384 -0.00003 0.00167 -0.00254 -0.00087 -0.07471 D68 3.02639 -0.00003 0.00019 0.00058 0.00077 3.02717 D69 -0.00085 -0.00007 -0.00041 0.00047 0.00006 -0.00079 D70 3.14100 0.00002 -0.00018 0.00116 0.00097 -3.14122 D71 3.13752 -0.00014 0.00005 -0.00241 -0.00235 3.13517 D72 -0.00382 -0.00004 0.00028 -0.00172 -0.00144 -0.00526 D73 -3.14117 -0.00002 0.00013 -0.00113 -0.00101 3.14100 D74 0.00800 -0.00005 -0.00045 -0.00059 -0.00105 0.00695 D75 0.00357 0.00004 -0.00033 0.00168 0.00135 0.00492 D76 -3.13044 0.00001 -0.00091 0.00223 0.00131 -3.12913 D77 -3.13994 0.00011 0.00019 0.00126 0.00146 -3.13849 D78 0.00219 0.00008 0.00021 0.00080 0.00101 0.00320 D79 0.00140 0.00001 -0.00003 0.00059 0.00056 0.00197 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00100 -0.00002 0.00013 -0.00055 -0.00042 -0.00141 D82 -3.14095 -0.00002 -0.00008 -0.00041 -0.00048 -3.14143 D83 3.13289 0.00002 0.00072 -0.00111 -0.00038 3.13251 D84 -0.00706 0.00001 0.00052 -0.00096 -0.00045 -0.00751 D85 0.00173 -0.00005 -0.00092 -0.00035 -0.00127 0.00045 D86 -3.13434 -0.00003 -0.00064 0.00003 -0.00061 -3.13495 D87 3.13843 -0.00001 -0.00030 -0.00001 -0.00031 3.13812 D88 0.00236 0.00000 -0.00002 0.00037 0.00035 0.00271 D89 -3.05167 -0.00001 0.00104 -0.00282 -0.00179 -3.05346 D90 0.09020 -0.00001 0.00122 -0.00291 -0.00169 0.08851 D91 0.09501 -0.00005 0.00039 -0.00319 -0.00279 0.09222 D92 -3.04630 -0.00004 0.00058 -0.00327 -0.00270 -3.04900 D93 -3.14158 0.00000 0.00021 -0.00019 0.00002 -3.14156 D94 0.00146 0.00002 -0.00019 0.00067 0.00048 0.00194 D95 -0.00054 0.00003 0.00019 0.00028 0.00047 -0.00007 D96 -3.14067 0.00004 -0.00021 0.00113 0.00092 -3.13975 D97 3.14141 -0.00000 -0.00026 0.00018 -0.00009 3.14132 D98 -0.00165 -0.00002 0.00014 -0.00069 -0.00055 -0.00220 D99 -0.00180 0.00000 -0.00006 0.00004 -0.00002 -0.00182 D100 3.13833 -0.00001 0.00035 -0.00083 -0.00048 3.13784 D101 -3.13698 0.00000 0.00012 -0.00008 0.00004 -3.13694 D102 0.01113 -0.00000 0.00001 0.00003 0.00005 0.01118 D103 0.00433 -0.00000 -0.00006 0.00001 -0.00005 0.00428 D104 -3.13074 -0.00001 -0.00017 0.00012 -0.00005 -3.13079 D105 3.13803 -0.00000 -0.00009 -0.00001 -0.00010 3.13794 D106 -0.00152 -0.00000 -0.00003 -0.00011 -0.00014 -0.00166 D107 -0.00328 0.00000 0.00009 -0.00009 -0.00000 -0.00329 D108 3.14035 0.00000 0.00015 -0.00020 -0.00004 3.14030 D109 -0.00248 0.00000 -0.00000 0.00007 0.00007 -0.00242 D110 -3.14074 -0.00000 -0.00007 0.00009 0.00002 -3.14071 D111 3.13270 0.00000 0.00011 -0.00004 0.00006 3.13276 D112 -0.00555 0.00000 0.00004 -0.00002 0.00002 -0.00554 D113 0.00040 0.00000 -0.00005 0.00010 0.00004 0.00045 D114 -3.13995 0.00000 0.00007 -0.00013 -0.00005 -3.14000 D115 3.13993 -0.00000 -0.00012 0.00020 0.00008 3.14002 D116 -0.00042 -0.00000 0.00001 -0.00002 -0.00001 -0.00043 D117 -0.00048 0.00000 0.00004 -0.00007 -0.00003 -0.00051 D118 -3.14089 -0.00000 -0.00013 0.00014 0.00001 -3.14089 D119 3.13778 0.00000 0.00011 -0.00008 0.00002 3.13780 D120 -0.00263 0.00000 -0.00007 0.00012 0.00006 -0.00258 D121 0.00151 -0.00000 -0.00001 -0.00002 -0.00003 0.00148 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14132 -0.00000 -0.00014 0.00021 0.00007 -3.14125 D124 -0.00091 0.00000 0.00003 0.00000 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.056334 0.000006 NO RMS Displacement 0.014425 0.000004 NO Predicted change in Energy=-1.239073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765986 -1.771806 2.581890 2 9 0 -3.581518 -1.132121 1.744975 3 9 0 -7.043304 -1.132598 -1.429879 4 8 0 -0.876776 0.268554 -1.274824 5 7 0 -2.121149 2.067380 0.708432 6 7 0 1.550669 -1.022034 0.246035 7 7 0 -1.790878 2.772350 -0.410018 8 7 0 -3.455234 3.815532 0.714190 9 7 0 8.660196 1.005612 -1.664712 10 6 0 -1.571769 -0.218060 -0.141283 11 6 0 -0.894023 -1.575077 0.270801 12 6 0 -1.443278 0.813179 1.016146 13 6 0 -3.055486 -0.467580 -0.480106 14 6 0 -0.821036 -2.551417 -0.917523 15 6 0 0.479856 -1.400258 0.878726 16 6 0 -3.987470 -0.908212 0.464797 17 6 0 -3.540268 -0.265352 -1.778409 18 6 0 2.666174 -0.991682 1.066362 19 6 0 -5.326130 -1.139044 0.180511 20 6 0 -4.876126 -0.482952 -2.116067 21 6 0 -3.112716 2.706285 1.359029 22 6 0 2.427898 -1.366957 2.367471 23 6 0 -5.746838 -0.916290 -1.124869 24 6 0 3.959970 -0.571950 0.498084 25 6 0 -2.623216 3.804723 -0.360304 26 6 0 5.149045 -0.619329 1.249193 27 6 0 4.020573 -0.109515 -0.828797 28 6 0 6.357395 -0.214971 0.699586 29 6 0 5.224174 0.296668 -1.389916 30 6 0 6.404070 0.247704 -0.627897 31 6 0 7.648274 0.665175 -1.199813 32 1 0 -1.534070 -2.012016 1.041744 33 1 0 -0.384966 1.027572 1.177291 34 1 0 -1.875661 0.428358 1.938678 35 1 0 -0.172172 -2.154014 -1.699028 36 1 0 -1.814768 -2.723048 -1.338195 37 1 0 -0.418889 -3.512240 -0.585339 38 1 0 -1.061897 1.226734 -1.343984 39 1 0 -2.840858 0.064619 -2.536691 40 1 0 -6.008742 -1.478628 0.949635 41 1 0 -5.238647 -0.322828 -3.124791 42 1 0 -3.540732 2.338288 2.280595 43 1 0 3.117983 -1.422566 3.196187 44 1 0 -2.621178 4.571843 -1.122161 45 1 0 5.137159 -0.980374 2.271606 46 1 0 3.108609 -0.071999 -1.412166 47 1 0 7.266335 -0.257449 1.289348 48 1 0 5.257027 0.652605 -2.413764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473300 0.000000 3 F 8.802720 4.697197 0.000000 4 O 4.662185 4.289138 6.325610 0.000000 5 N 5.156039 3.666593 6.248187 2.952549 0.000000 6 N 2.575675 5.347737 8.756557 3.141833 4.820844 7 N 6.011524 4.805755 6.623949 2.802226 1.362715 8 N 7.247438 5.055466 6.477288 4.815151 2.199058 9 N 9.384360 12.886249 15.850141 9.573353 11.090381 10 C 3.910869 2.903888 5.695134 1.415883 2.499413 11 C 2.852273 3.097100 6.395448 2.405874 3.868442 12 C 3.743602 2.981183 6.413219 2.422000 1.458497 13 C 5.067591 2.381031 4.152952 2.433156 2.951547 14 C 3.920755 4.089444 6.402513 2.843063 5.066291 15 C 1.766546 4.161375 7.873959 3.043544 4.338057 16 C 5.274772 1.361539 3.602536 3.753329 3.520889 17 C 6.310739 3.628667 3.625582 2.762760 3.693225 18 C 2.552672 6.286008 10.026218 4.429654 5.692489 19 C 6.578821 2.343345 2.354163 4.888362 4.564182 20 C 7.454218 4.123721 2.364224 4.155389 4.698073 21 C 6.049216 3.886140 6.161538 4.228374 1.347102 22 C 1.723900 6.046134 10.206785 5.182864 5.936405 23 C 7.542470 3.601555 1.349312 5.014364 5.040724 24 C 3.997929 7.664370 11.184963 5.219555 6.632519 25 C 7.158273 5.451878 6.712549 4.048567 2.100626 26 C 4.723927 8.759651 12.493768 6.593141 7.769590 27 C 4.998833 8.090847 11.127325 4.932129 6.694975 28 C 6.101693 10.035736 13.599830 7.514340 8.780370 29 C 6.318961 9.455644 12.350523 6.102100 7.841700 30 C 6.794787 10.355984 13.541797 7.309559 8.819090 31 C 8.222289 11.747777 14.802952 8.534600 10.052323 32 H 2.778490 2.336834 6.101964 3.316553 4.134880 33 H 3.336780 3.899293 7.469748 2.613590 2.077345 34 H 3.497534 2.320035 6.363041 3.368962 2.064016 35 H 4.399145 4.952682 6.951848 2.558368 5.235889 36 H 4.788759 3.893378 5.465851 3.135845 5.218309 37 H 3.803206 4.593207 7.089345 3.870330 5.975256 38 H 5.267341 4.631885 6.430479 0.978346 2.457868 39 H 6.525461 4.507042 4.507651 2.343399 3.880703 40 H 6.974751 2.577606 2.617660 5.859859 5.267422 41 H 8.409599 5.207269 2.604849 4.774728 5.488669 42 H 5.960828 3.511736 6.171116 4.901170 2.135487 43 H 2.455854 6.861026 11.168541 6.229600 6.768836 44 H 8.089175 6.455844 7.224301 4.645917 3.142202 45 H 4.453065 8.735885 12.731372 7.092559 8.025917 46 H 4.932515 7.473232 10.207180 4.002266 6.035250 47 H 6.798417 10.892592 14.591979 8.553473 9.688505 48 H 7.141693 9.929765 12.468084 6.250457 8.135550 6 7 8 9 10 6 N 0.000000 7 N 5.098401 0.000000 8 N 6.977126 2.263218 0.000000 9 N 7.635945 10.673358 12.662483 0.000000 10 C 3.247462 3.010445 4.533116 10.416876 0.000000 11 C 2.506590 4.490878 5.984569 10.084109 1.571830 12 C 3.595108 2.448085 3.626743 10.454866 1.555508 13 C 4.695889 3.478691 4.464436 11.867215 1.542231 14 C 3.052518 5.435131 7.080927 10.154039 2.571129 15 C 1.299998 4.922170 6.535784 8.898048 2.578212 16 C 5.543627 4.374569 4.760171 12.967690 2.584426 17 C 5.530695 3.763043 4.782666 12.267012 2.560743 18 C 1.384994 6.017720 7.791340 6.883040 4.474043 19 C 6.878107 5.305255 5.322865 14.269607 3.879044 20 C 6.868321 4.798578 5.339125 13.625401 3.858590 21 C 6.073408 2.209333 1.327993 12.273416 3.630048 22 C 2.321421 6.530420 8.012664 7.792888 4.859131 23 C 7.425912 5.455886 5.569895 14.544681 4.345822 24 C 2.463906 6.714257 8.618698 5.409114 5.579800 25 C 6.409879 1.327046 1.359010 11.698370 4.163688 26 C 3.757233 7.900569 9.694732 4.843496 6.874866 27 C 2.844007 6.500268 8.583385 4.844415 5.635490 28 C 4.895066 8.749266 10.608150 3.518894 7.973626 29 C 4.232015 7.503344 9.599052 3.519141 6.928844 30 C 5.092297 8.577790 10.570548 2.596057 8.004232 31 C 6.489833 9.703688 11.699404 1.164480 9.322542 32 H 3.335991 5.006369 6.144794 10.970598 2.149245 33 H 2.968974 2.745978 4.172977 9.481160 2.167658 34 H 4.087593 3.319317 3.932858 11.149974 2.199192 35 H 2.834224 5.343296 7.227558 9.380572 2.851904 36 H 4.090159 5.573283 7.046733 11.123596 2.786864 37 H 3.281992 6.434995 8.037687 10.198324 3.518230 38 H 3.796132 1.947469 4.082404 9.729894 1.947791 39 H 5.311298 3.599583 5.001503 11.572383 2.725522 40 H 7.605803 6.140835 5.882514 15.105760 4.739817 41 H 7.612238 5.370030 5.919828 14.038319 4.728455 42 H 6.430673 3.238795 2.154805 12.892017 4.034504 43 H 3.364565 7.395874 8.763856 7.761476 5.880758 44 H 7.111099 2.105877 2.154029 11.844060 5.000655 45 H 4.119172 8.322965 9.962705 5.643627 7.170277 46 H 2.465639 5.753225 7.919490 5.660842 4.852053 47 H 5.860198 9.700548 11.483555 3.502091 8.953231 48 H 4.859633 7.627666 9.782214 3.502463 7.249461 11 12 13 14 15 11 C 0.000000 12 C 2.561442 0.000000 13 C 2.542112 2.545256 0.000000 14 C 1.539702 3.930238 3.086499 0.000000 15 C 1.512507 2.935411 3.900635 2.498799 0.000000 16 C 3.170451 3.120911 1.398425 3.825864 4.513363 17 C 3.594058 3.656519 1.400535 3.655331 4.950734 18 C 3.694356 4.488613 5.950096 4.304557 2.232069 19 C 4.454419 4.425607 2.458272 4.847303 5.853649 20 C 4.769384 4.824434 2.447720 4.707314 6.204577 21 C 4.943369 2.547242 3.668666 6.170731 5.477313 22 C 3.933764 4.643822 6.243804 4.769665 2.452008 23 C 5.092319 5.108389 2.803647 5.194243 6.558989 24 C 4.961771 5.601970 7.084093 5.364723 3.597524 25 C 5.686005 3.498028 4.295787 6.630148 6.185150 26 C 6.195916 6.750194 8.386169 6.638485 4.748518 27 C 5.245021 5.840278 7.093688 5.423277 4.137431 28 C 7.390318 7.874504 9.489880 7.720356 5.998539 29 C 6.610125 7.107098 8.364485 6.699203 5.525835 30 C 7.575774 8.037631 9.487712 7.753781 6.331035 31 C 8.952780 9.358884 10.787567 9.063960 7.744195 32 H 1.093128 2.826770 2.648777 2.153624 2.111094 33 H 2.802614 1.091768 3.480535 4.169840 2.594497 34 H 2.785530 1.089086 2.836408 4.260185 3.164774 35 H 2.176342 4.218070 3.555746 1.090736 2.763712 36 H 2.180477 4.264485 2.713454 1.092669 3.453956 37 H 2.170560 4.724763 4.028979 1.093274 2.722443 38 H 3.238187 2.426251 2.755246 3.809765 3.770746 39 H 3.789562 3.890530 2.135144 3.680358 4.983782 40 H 5.160472 5.108842 3.433380 5.616890 6.489459 41 H 5.654549 5.730855 3.432419 5.417927 7.063305 42 H 5.134078 2.885151 3.966085 6.444681 5.666312 43 H 4.967628 5.527770 7.248369 5.806271 3.511529 44 H 6.535138 4.481892 5.098690 7.350049 7.020395 45 H 6.382166 6.935068 8.657616 6.938213 4.879230 46 H 4.594855 5.234493 6.246703 4.672719 3.731328 47 H 8.328567 8.779422 10.474498 8.691268 6.894267 48 H 7.071413 7.528889 8.607655 7.031881 6.154357 16 17 18 19 20 16 C 0.000000 17 C 2.375969 0.000000 18 C 6.681305 6.865872 0.000000 19 C 1.387844 2.791058 8.042597 0.000000 20 C 2.762501 1.394948 8.202009 2.430479 0.000000 21 C 3.824844 4.342458 6.867036 4.590714 5.035588 22 C 6.707278 7.349889 1.374951 8.059758 8.615820 23 C 2.371177 2.391607 8.694018 1.389472 1.388666 24 C 7.954620 7.844105 1.474118 9.308818 9.215112 25 C 4.975313 4.406531 7.281382 5.660306 5.151939 26 C 9.174674 9.208465 2.517284 10.542365 10.575803 27 C 8.151077 7.621835 2.490832 9.457245 8.997098 28 C 10.370725 10.203270 3.789844 11.731500 11.584114 29 C 9.473442 8.791032 3.773131 10.762733 10.156337 30 C 10.512575 10.023810 4.287010 11.839517 11.401374 31 C 11.859048 11.242069 5.718570 13.171775 12.610246 32 H 2.751441 3.876716 4.322469 3.985414 4.845528 33 H 4.151259 4.512621 3.660484 5.486611 5.770478 34 H 2.901462 4.131450 4.837945 4.177754 5.125840 35 H 4.559678 3.862307 4.129722 5.579078 5.009346 36 H 3.356344 3.035030 5.371998 4.140676 3.872341 37 H 4.540762 4.659260 4.312649 5.504507 5.602381 38 H 4.048292 2.925298 4.962827 5.109273 4.250586 39 H 3.357090 1.083073 6.665220 3.874089 2.149203 40 H 2.155454 3.873968 8.689356 1.082973 3.416536 41 H 3.846200 2.168073 8.972141 3.405713 1.083783 42 H 3.746526 4.822287 7.147639 4.437323 5.391967 43 H 7.629713 8.391546 2.219447 8.970938 9.644101 44 H 5.866532 4.967277 7.981136 6.451972 5.623486 45 H 9.302076 9.602688 2.749274 10.671376 10.943718 46 H 7.387597 6.661763 2.680423 8.649857 8.026229 47 H 11.302721 11.233604 4.663722 12.671894 12.612972 48 H 9.807293 8.867848 4.639771 11.042802 10.200927 21 22 23 24 25 21 C 0.000000 22 C 6.950300 0.000000 23 C 5.121660 8.900891 0.000000 24 C 7.842891 2.544383 9.847572 0.000000 25 C 2.098162 7.726628 5.712227 7.951756 0.000000 26 C 8.906653 3.035479 11.155475 1.407234 9.086845 27 C 7.974906 3.786014 9.805145 1.406460 7.725327 28 C 9.932351 4.421522 12.261033 2.432218 9.896094 29 C 9.103115 4.970389 11.041043 2.432541 8.657256 30 C 10.028046 5.233478 12.216645 2.813057 9.706486 31 C 11.247787 6.641340 13.488353 4.244634 10.773348 32 H 4.985495 4.227392 4.862329 5.705596 6.081648 33 H 3.208073 3.881044 6.150465 4.679557 3.884139 34 H 2.656172 4.682696 5.116582 6.093482 4.152590 35 H 6.451435 4.890423 5.739209 4.940123 6.580756 36 H 6.199786 5.794063 4.332558 6.430143 6.649936 37 H 7.050342 4.628772 5.951226 5.384563 7.645106 38 H 3.701515 5.716712 5.156475 5.643370 3.170390 39 H 4.714758 7.338938 3.376410 7.474379 4.332714 40 H 5.105690 8.555679 2.165269 10.020039 6.410268 41 H 5.813755 9.488470 2.147124 9.889481 5.614228 42 H 1.080695 7.025733 5.201574 8.240592 3.156994 43 H 7.697023 1.079851 9.874862 2.951652 8.540172 44 H 3.142964 8.540494 6.315802 8.508543 1.081158 45 H 9.082108 2.738381 11.401822 2.167479 9.489337 46 H 7.355493 4.052893 8.900242 2.150307 6.999229 47 H 10.794132 5.079746 13.251611 3.414244 10.817847 48 H 9.407666 5.911244 11.189626 3.414784 8.732169 26 27 28 29 30 26 C 0.000000 27 C 2.418966 0.000000 28 C 1.387690 2.794246 0.000000 29 C 2.794564 1.388703 2.431456 0.000000 30 C 2.418739 2.418475 1.406576 1.405427 0.000000 31 C 3.727429 3.728004 2.459419 2.459308 1.431578 32 H 6.829834 6.162182 8.100719 7.544326 8.420694 33 H 5.774316 4.972537 6.872520 6.211862 7.068090 34 H 7.135792 6.535580 8.350595 7.842484 8.670288 35 H 6.273963 4.745143 7.221390 5.934808 7.082551 36 H 7.721068 6.414144 8.787904 7.659509 8.768078 37 H 6.537303 5.598806 7.644674 6.855603 7.790491 38 H 6.979133 5.280386 7.829468 6.354669 7.563857 39 H 8.867877 7.072938 9.754973 8.149459 9.441700 40 H 11.194835 10.277376 12.433049 11.610495 12.631181 41 H 11.274918 9.542025 12.210883 10.623756 11.921109 42 H 9.237072 8.534248 10.343676 9.719282 10.570191 43 H 2.925951 4.328888 4.264399 5.331431 5.311477 44 H 9.640951 8.131053 10.336688 8.938588 10.019859 45 H 1.084354 3.408468 2.132150 3.878808 3.394164 46 H 3.397907 1.083238 3.877440 2.147563 3.402550 47 H 2.148368 3.878581 1.084341 3.414076 2.162060 48 H 3.879011 2.149830 3.414154 1.084452 2.160781 31 32 33 34 35 31 C 0.000000 32 H 9.823816 0.000000 33 H 8.385398 3.252370 0.000000 34 H 10.030531 2.622327 1.777904 0.000000 35 H 8.328050 3.063781 4.294296 4.775293 0.000000 36 H 10.052282 2.499693 4.736999 4.546753 1.775422 37 H 9.105355 2.478245 4.870104 4.901138 1.773683 38 H 8.729445 4.050203 2.618154 3.474981 3.513847 39 H 10.591024 4.338814 4.555475 4.592694 3.570140 40 H 13.990358 4.507292 6.161147 4.658021 6.444929 41 H 13.067303 5.825569 6.624931 6.124759 5.572720 42 H 11.836654 4.948393 3.590838 2.556795 6.882250 43 H 6.648836 5.160491 4.727554 5.472086 5.943337 44 H 10.987708 7.015090 4.780166 5.205094 7.181055 45 H 4.589584 6.861642 5.976891 7.160657 6.732930 46 H 4.604028 5.598197 4.485467 6.026729 3.896229 47 H 2.681983 8.977022 7.759268 9.190650 8.237641 48 H 2.681771 8.072158 6.698385 8.358785 6.153386 36 37 38 39 40 36 H 0.000000 37 H 1.771467 0.000000 38 H 4.020898 4.842197 0.000000 39 H 3.203177 4.740003 2.436752 0.000000 40 H 4.936817 6.143141 6.086950 4.956972 0.000000 41 H 4.547079 6.312783 4.797672 2.499074 4.304633 42 H 6.456912 7.224137 4.529652 5.372675 4.736178 43 H 6.825240 5.583560 6.715902 8.401511 9.399322 44 H 7.342506 8.395871 3.697339 4.729082 7.237136 45 H 8.024765 6.741079 7.508136 9.373392 11.235078 46 H 5.592243 4.996213 4.368578 6.056350 9.522752 47 H 9.769831 8.553992 8.859835 10.811921 13.335455 48 H 7.909625 7.273589 6.434505 8.120134 11.948731 41 42 43 44 45 41 H 0.000000 42 H 6.259605 0.000000 43 H 10.535532 7.702000 0.000000 44 H 5.900803 4.172900 9.355161 0.000000 45 H 11.713702 9.290823 2.264389 10.126034 0.000000 46 H 8.524828 7.978703 4.802191 7.381045 4.302363 47 H 13.261352 11.158544 4.711938 11.265005 2.453740 48 H 10.564857 10.113313 6.352433 8.893524 4.963233 46 47 48 46 H 0.000000 47 H 4.961779 0.000000 48 H 2.478699 4.310285 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688590 0.0621524 0.0589631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7634961411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000952 -0.000996 -0.001958 Rot= 1.000000 -0.000026 0.000059 -0.000060 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1455 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3138 1904. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44365780 A.U. after 9 cycles NFock= 9 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 0.000040669 0.000012184 -0.000097272 2 9 -0.000037510 0.000017272 0.000021962 3 9 0.000040051 0.000021836 0.000012851 4 8 -0.000016737 0.000218810 -0.000023192 5 7 0.000021640 0.000008219 0.000127569 6 7 -0.000056987 -0.000065731 0.000072116 7 7 -0.000351035 -0.000002468 -0.000133563 8 7 0.000324175 -0.000253248 -0.000085158 9 7 0.000016609 -0.000013610 -0.000008079 10 6 -0.000013851 0.000055245 0.000031236 11 6 0.000010100 -0.000102611 0.000039537 12 6 0.000067492 0.000030194 0.000139753 13 6 -0.000047250 0.000001891 -0.000068851 14 6 -0.000005208 -0.000122022 -0.000081570 15 6 -0.000126502 0.000066588 0.000080442 16 6 -0.000092494 -0.000016378 0.000033897 17 6 -0.000054423 0.000050720 -0.000035901 18 6 -0.000015683 -0.000032999 0.000105879 19 6 0.000093100 0.000009821 0.000095627 20 6 0.000006731 0.000000792 0.000011016 21 6 -0.000194311 -0.000307058 0.000349851 22 6 0.000111487 0.000023484 -0.000005748 23 6 -0.000036236 -0.000020039 -0.000078129 24 6 0.000080965 -0.000040911 0.000090780 25 6 0.000214699 0.000450642 -0.000324403 26 6 0.000071412 0.000015146 0.000044313 27 6 0.000062300 0.000090449 -0.000254614 28 6 -0.000037280 -0.000061255 0.000129701 29 6 -0.000074318 -0.000005486 -0.000030890 30 6 -0.000009111 0.000005391 -0.000075744 31 6 -0.000091389 0.000018771 0.000032514 32 1 0.000067570 0.000008757 -0.000039811 33 1 0.000003745 0.000018440 0.000046133 34 1 -0.000018718 -0.000008615 -0.000049995 35 1 -0.000005720 -0.000011535 0.000009011 36 1 0.000056322 -0.000030385 0.000002750 37 1 -0.000012360 0.000014015 -0.000021640 38 1 -0.000047079 -0.000024151 -0.000056558 39 1 -0.000008432 0.000019826 0.000015476 40 1 -0.000017463 -0.000009715 0.000005319 41 1 -0.000013356 0.000005127 -0.000022990 42 1 -0.000006425 -0.000060651 0.000010252 43 1 0.000048154 -0.000015171 0.000006659 44 1 0.000012370 0.000015451 -0.000047728 45 1 0.000000938 0.000008209 0.000017737 46 1 0.000064967 0.000017093 0.000011125 47 1 -0.000001891 -0.000014621 0.000039097 48 1 -0.000023726 0.000014290 -0.000040765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450642 RMS 0.000097670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420827 RMS 0.000077104 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= -8.80D-06 DEPred=-1.24D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.2907D-01 1.2520D-01 Trust test= 7.10D-01 RLast= 4.17D-02 DXMaxT set to 3.74D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00324 0.00596 0.00681 0.00732 Eigenvalues --- 0.00946 0.01086 0.01166 0.01454 0.01565 Eigenvalues --- 0.01589 0.01640 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02414 0.02449 Eigenvalues --- 0.02496 0.02709 0.02939 0.03778 0.04742 Eigenvalues --- 0.04912 0.05094 0.05467 0.05510 0.05599 Eigenvalues --- 0.05788 0.06580 0.07581 0.09320 0.12848 Eigenvalues --- 0.14482 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16049 0.16134 0.17017 Eigenvalues --- 0.17272 0.18825 0.18991 0.21850 0.22252 Eigenvalues --- 0.22544 0.22777 0.23161 0.23520 0.23702 Eigenvalues --- 0.24083 0.24453 0.24660 0.24866 0.24963 Eigenvalues --- 0.24993 0.25000 0.25000 0.25024 0.25424 Eigenvalues --- 0.25512 0.26830 0.27637 0.28410 0.28775 Eigenvalues --- 0.30073 0.31082 0.31808 0.33360 0.34419 Eigenvalues --- 0.34511 0.34550 0.34629 0.34863 0.35034 Eigenvalues --- 0.35300 0.35348 0.35436 0.35441 0.35531 Eigenvalues --- 0.35600 0.35631 0.35671 0.35863 0.35982 Eigenvalues --- 0.36171 0.38494 0.40573 0.41120 0.41782 Eigenvalues --- 0.42313 0.42368 0.43037 0.44638 0.45243 Eigenvalues --- 0.45725 0.46114 0.46493 0.46775 0.47003 Eigenvalues --- 0.47066 0.47559 0.47846 0.48470 0.50937 Eigenvalues --- 0.51381 0.52254 0.53745 0.54538 0.59209 Eigenvalues --- 0.60866 0.64391 1.24999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.25775721D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89271 0.32573 -0.01064 -0.13949 -0.01211 RFO-DIIS coefs: -0.05620 Iteration 1 RMS(Cart)= 0.00591135 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33829 -0.00001 -0.00045 0.00014 -0.00031 3.33798 R2 3.25770 0.00004 -0.00034 0.00038 0.00004 3.25774 R3 2.57294 0.00001 -0.00028 0.00021 -0.00008 2.57286 R4 2.54983 -0.00004 0.00046 -0.00036 0.00009 2.54992 R5 2.67563 0.00010 0.00032 -0.00006 0.00026 2.67589 R6 1.84881 -0.00001 0.00002 0.00004 0.00005 1.84886 R7 2.57516 0.00030 -0.00022 0.00057 0.00035 2.57551 R8 2.75616 -0.00010 0.00015 -0.00007 0.00008 2.75624 R9 2.54565 -0.00014 -0.00014 -0.00011 -0.00025 2.54540 R10 2.45664 0.00002 0.00032 -0.00022 0.00010 2.45674 R11 2.61726 0.00013 -0.00004 0.00009 0.00005 2.61731 R12 2.50775 -0.00011 0.00001 -0.00009 -0.00009 2.50767 R13 2.50954 0.00017 0.00013 0.00012 0.00025 2.50979 R14 2.56816 0.00012 0.00006 -0.00003 0.00004 2.56819 R15 2.20055 0.00001 0.00007 -0.00008 -0.00002 2.20053 R16 2.97033 0.00028 -0.00075 0.00116 0.00041 2.97074 R17 2.93948 -0.00006 -0.00031 0.00019 -0.00012 2.93937 R18 2.91439 0.00015 0.00002 0.00003 0.00005 2.91445 R19 2.90961 0.00016 -0.00003 0.00025 0.00021 2.90983 R20 2.85822 0.00011 -0.00007 0.00031 0.00024 2.85846 R21 2.06571 -0.00007 -0.00002 -0.00000 -0.00003 2.06568 R22 2.06314 0.00001 0.00004 -0.00003 0.00002 2.06316 R23 2.05807 -0.00003 -0.00003 0.00004 0.00001 2.05808 R24 2.64264 0.00010 0.00013 0.00001 0.00013 2.64277 R25 2.64663 0.00006 -0.00004 -0.00001 -0.00006 2.64657 R26 2.06119 -0.00002 0.00012 -0.00016 -0.00005 2.06114 R27 2.06485 -0.00005 -0.00005 0.00002 -0.00003 2.06481 R28 2.06599 -0.00002 0.00000 -0.00001 -0.00001 2.06598 R29 2.62264 -0.00007 0.00009 -0.00013 -0.00003 2.62261 R30 2.63607 -0.00001 0.00009 -0.00003 0.00006 2.63613 R31 2.04671 -0.00001 -0.00002 0.00002 0.00000 2.04671 R32 2.59828 -0.00009 0.00011 -0.00016 -0.00004 2.59824 R33 2.78568 0.00007 -0.00009 0.00016 0.00008 2.78575 R34 2.62572 0.00007 -0.00014 0.00017 0.00003 2.62575 R35 2.04652 0.00002 -0.00001 0.00003 0.00001 2.04653 R36 2.62420 -0.00001 -0.00009 0.00002 -0.00007 2.62413 R37 2.04805 0.00003 -0.00004 0.00005 0.00001 2.04806 R38 2.04222 0.00003 -0.00007 0.00013 0.00006 2.04228 R39 2.04062 0.00004 -0.00003 0.00007 0.00004 2.04066 R40 2.65929 0.00002 0.00013 -0.00012 0.00000 2.65929 R41 2.65783 0.00023 -0.00013 0.00027 0.00014 2.65797 R42 2.04309 0.00005 -0.00006 0.00015 0.00009 2.04318 R43 2.62235 -0.00011 0.00007 -0.00017 -0.00010 2.62225 R44 2.04913 0.00002 -0.00009 0.00014 0.00005 2.04918 R45 2.62427 -0.00012 0.00008 -0.00014 -0.00006 2.62421 R46 2.04702 -0.00006 0.00003 -0.00008 -0.00005 2.04697 R47 2.65804 0.00015 -0.00002 0.00012 0.00010 2.65814 R48 2.04911 0.00002 -0.00005 0.00008 0.00003 2.04914 R49 2.65587 0.00004 0.00003 -0.00003 0.00000 2.65587 R50 2.04932 0.00004 -0.00007 0.00011 0.00004 2.04936 R51 2.70529 -0.00007 -0.00006 0.00003 -0.00003 2.70526 A1 1.55763 0.00012 0.00002 0.00028 0.00030 1.55794 A2 1.87582 0.00004 -0.00065 0.00075 0.00010 1.87592 A3 2.10062 -0.00003 -0.00020 0.00045 0.00025 2.10087 A4 1.90649 0.00008 0.00032 -0.00029 0.00003 1.90652 A5 2.27583 -0.00005 -0.00014 -0.00014 -0.00027 2.27556 A6 1.96226 0.00008 -0.00036 0.00052 0.00016 1.96242 A7 1.79230 0.00020 -0.00075 0.00135 0.00060 1.79290 A8 1.79196 0.00042 -0.00093 0.00191 0.00098 1.79294 A9 1.87020 0.00010 -0.00044 0.00090 0.00046 1.87067 A10 1.90425 -0.00003 -0.00044 0.00028 -0.00016 1.90409 A11 1.93045 -0.00006 0.00028 -0.00045 -0.00018 1.93027 A12 1.91948 -0.00009 -0.00036 0.00037 0.00002 1.91950 A13 1.91000 0.00008 0.00074 -0.00045 0.00029 1.91029 A14 1.92858 -0.00001 0.00020 -0.00060 -0.00040 1.92819 A15 1.94502 0.00011 0.00035 0.00006 0.00041 1.94543 A16 1.97932 -0.00002 -0.00047 0.00076 0.00029 1.97961 A17 1.85201 -0.00003 0.00006 -0.00013 -0.00007 1.85194 A18 1.91818 -0.00003 -0.00010 0.00019 0.00009 1.91827 A19 1.89505 -0.00002 0.00006 -0.00031 -0.00024 1.89481 A20 1.86982 -0.00002 0.00011 -0.00066 -0.00055 1.86926 A21 1.95489 -0.00018 -0.00048 0.00030 -0.00018 1.95471 A22 1.88894 0.00002 0.00005 -0.00005 -0.00001 1.88893 A23 1.87344 0.00008 0.00003 -0.00012 -0.00008 1.87336 A24 1.89662 0.00007 0.00021 0.00006 0.00027 1.89688 A25 1.94254 0.00003 0.00029 -0.00038 -0.00009 1.94245 A26 1.90626 -0.00002 -0.00010 0.00020 0.00009 1.90635 A27 2.14563 -0.00000 -0.00008 -0.00015 -0.00023 2.14540 A28 2.10983 0.00002 0.00011 0.00005 0.00016 2.10999 A29 2.02771 -0.00002 -0.00002 0.00010 0.00008 2.02779 A30 1.92852 -0.00000 0.00048 -0.00051 -0.00003 1.92850 A31 1.93224 0.00005 0.00003 0.00013 0.00016 1.93240 A32 1.91795 0.00000 -0.00012 0.00014 0.00003 1.91797 A33 1.89906 -0.00002 -0.00014 0.00013 -0.00001 1.89905 A34 1.89556 -0.00001 -0.00021 0.00015 -0.00006 1.89550 A35 1.88964 -0.00003 -0.00006 -0.00004 -0.00009 1.88954 A36 1.97904 -0.00014 0.00023 -0.00050 -0.00026 1.97878 A37 2.10636 0.00006 -0.00023 0.00037 0.00014 2.10650 A38 2.19718 0.00008 0.00001 0.00008 0.00008 2.19726 A39 2.08108 0.00005 0.00007 -0.00004 0.00003 2.08111 A40 2.04074 -0.00004 -0.00004 0.00009 0.00005 2.04079 A41 2.16136 -0.00000 -0.00003 -0.00004 -0.00008 2.16128 A42 2.13334 0.00001 0.00006 -0.00008 -0.00002 2.13332 A43 2.05950 -0.00001 0.00040 -0.00035 0.00005 2.05955 A44 2.09032 0.00000 -0.00046 0.00044 -0.00002 2.09030 A45 1.99866 0.00001 0.00009 -0.00005 0.00003 1.99869 A46 2.07694 0.00013 0.00000 0.00018 0.00018 2.07712 A47 2.20758 -0.00013 -0.00009 -0.00012 -0.00021 2.20737 A48 2.04635 0.00000 -0.00007 0.00005 -0.00003 2.04633 A49 2.11140 0.00001 -0.00007 0.00009 0.00002 2.11142 A50 2.12544 -0.00001 0.00014 -0.00014 0.00001 2.12544 A51 2.06730 -0.00001 -0.00013 0.00008 -0.00006 2.06724 A52 2.12066 0.00001 -0.00014 0.00013 -0.00001 2.12065 A53 2.09522 0.00000 0.00027 -0.00020 0.00007 2.09529 A54 1.92996 -0.00031 0.00035 -0.00096 -0.00060 1.92936 A55 2.14346 0.00011 -0.00004 0.00025 0.00021 2.14367 A56 2.20975 0.00019 -0.00032 0.00071 0.00039 2.21013 A57 1.92716 -0.00007 0.00002 -0.00025 -0.00024 1.92692 A58 2.10427 0.00006 -0.00021 0.00039 0.00018 2.10445 A59 2.25174 0.00001 0.00020 -0.00014 0.00006 2.25180 A60 2.06871 -0.00001 -0.00009 0.00001 -0.00008 2.06863 A61 2.08419 -0.00001 -0.00011 0.00008 -0.00003 2.08416 A62 2.13029 0.00002 0.00020 -0.00009 0.00011 2.13040 A63 2.12500 -0.00016 0.00008 -0.00029 -0.00021 2.12479 A64 2.08878 0.00011 0.00003 0.00014 0.00017 2.08895 A65 2.06941 0.00005 -0.00011 0.00015 0.00004 2.06945 A66 2.00402 -0.00039 0.00101 -0.00201 -0.00100 2.00303 A67 2.12281 0.00016 -0.00051 0.00093 0.00043 2.12324 A68 2.15634 0.00022 -0.00050 0.00108 0.00058 2.15691 A69 2.11130 -0.00003 0.00005 -0.00008 -0.00003 2.11126 A70 2.10042 0.00002 0.00008 -0.00004 0.00003 2.10045 A71 2.07145 0.00001 -0.00013 0.00013 0.00000 2.07145 A72 2.11147 -0.00002 0.00016 -0.00017 -0.00001 2.11146 A73 2.07508 0.00004 0.00017 -0.00008 0.00010 2.07518 A74 2.09663 -0.00002 -0.00034 0.00025 -0.00009 2.09654 A75 2.09270 -0.00002 -0.00005 0.00006 0.00000 2.09270 A76 2.09796 -0.00003 -0.00010 0.00002 -0.00008 2.09787 A77 2.09252 0.00005 0.00016 -0.00007 0.00008 2.09260 A78 2.09250 -0.00006 -0.00013 0.00007 -0.00006 2.09244 A79 2.09871 0.00000 -0.00004 0.00001 -0.00004 2.09868 A80 2.09197 0.00005 0.00017 -0.00007 0.00009 2.09207 A81 2.08899 0.00008 0.00008 -0.00002 0.00006 2.08905 A82 2.09647 -0.00003 0.00003 -0.00003 0.00001 2.09648 A83 2.09772 -0.00005 -0.00011 0.00005 -0.00007 2.09765 A84 3.14158 -0.00001 0.00006 -0.00050 -0.00044 3.14114 A85 3.14061 0.00004 0.00013 0.00104 0.00118 3.14178 D1 0.00640 0.00001 0.00009 0.00033 0.00043 0.00682 D2 3.11294 -0.00002 0.00013 -0.00101 -0.00088 3.11206 D3 -0.00362 -0.00001 -0.00044 0.00031 -0.00013 -0.00375 D4 3.13239 0.00001 -0.00024 0.00045 0.00020 3.13260 D5 -2.79459 0.00002 -0.00006 -0.00205 -0.00211 -2.79670 D6 -0.71704 -0.00004 -0.00098 -0.00095 -0.00192 -0.71896 D7 1.40788 -0.00011 -0.00084 -0.00180 -0.00264 1.40524 D8 3.11680 0.00010 0.00056 0.00210 0.00266 3.11946 D9 -0.00365 0.00012 0.00123 0.00121 0.00244 -0.00121 D10 -0.99279 0.00003 0.00242 0.00007 0.00249 -0.99030 D11 1.09767 0.00002 0.00241 0.00030 0.00270 1.10037 D12 -3.13003 0.00005 0.00233 0.00044 0.00277 -3.12727 D13 2.12259 0.00001 0.00159 0.00117 0.00276 2.12536 D14 -2.07013 0.00000 0.00159 0.00139 0.00298 -2.06716 D15 -0.01465 0.00003 0.00151 0.00153 0.00304 -0.01161 D16 -0.00146 -0.00011 -0.00113 -0.00094 -0.00207 -0.00353 D17 -3.13686 -0.00005 -0.00045 -0.00063 -0.00108 -3.13794 D18 -3.11910 -0.00009 -0.00037 -0.00195 -0.00232 -3.12143 D19 0.02868 -0.00003 0.00031 -0.00164 -0.00133 0.02735 D20 -0.00728 -0.00001 0.00029 -0.00088 -0.00059 -0.00787 D21 -3.11167 0.00002 0.00026 0.00053 0.00079 -3.11088 D22 0.00448 0.00000 -0.00066 0.00116 0.00050 0.00498 D23 -3.13350 -0.00000 -0.00025 0.00028 0.00003 -3.13346 D24 0.00775 -0.00011 -0.00097 -0.00115 -0.00212 0.00563 D25 -3.13984 -0.00002 -0.00026 -0.00010 -0.00035 -3.14020 D26 0.00576 0.00004 0.00050 0.00022 0.00072 0.00648 D27 3.14086 -0.00002 -0.00022 -0.00010 -0.00032 3.14055 D28 -0.00864 0.00004 0.00032 0.00062 0.00094 -0.00770 D29 3.13909 -0.00004 -0.00040 -0.00046 -0.00086 3.13823 D30 -0.93093 0.00000 0.00376 0.00039 0.00415 -0.92677 D31 1.24461 0.00003 0.00354 0.00128 0.00482 1.24944 D32 -2.99072 -0.00002 0.00346 0.00081 0.00427 -2.98645 D33 -2.99863 0.00003 0.00474 -0.00067 0.00407 -2.99455 D34 -0.82309 0.00006 0.00452 0.00022 0.00474 -0.81834 D35 1.22477 0.00000 0.00444 -0.00025 0.00419 1.22895 D36 1.16291 0.00004 0.00425 0.00013 0.00437 1.16728 D37 -2.94474 0.00007 0.00403 0.00101 0.00504 -2.93969 D38 -0.89688 0.00002 0.00395 0.00054 0.00449 -0.89240 D39 1.14862 -0.00009 -0.00177 -0.00038 -0.00215 1.14647 D40 -0.93734 -0.00004 -0.00167 -0.00054 -0.00221 -0.93954 D41 -3.03715 -0.00008 -0.00186 -0.00058 -0.00244 -3.03959 D42 -3.08795 -0.00003 -0.00277 0.00109 -0.00168 -3.08963 D43 1.10928 0.00001 -0.00266 0.00093 -0.00173 1.10754 D44 -0.99054 -0.00003 -0.00285 0.00089 -0.00197 -0.99251 D45 -0.97742 0.00001 -0.00195 0.00038 -0.00157 -0.97900 D46 -3.06338 0.00005 -0.00185 0.00022 -0.00163 -3.06501 D47 1.11998 0.00001 -0.00204 0.00018 -0.00186 1.11813 D48 -3.10374 0.00009 -0.00124 0.00114 -0.00010 -3.10384 D49 0.04375 0.00006 -0.00117 0.00015 -0.00102 0.04273 D50 1.12295 -0.00005 -0.00132 0.00058 -0.00073 1.12221 D51 -2.01275 -0.00008 -0.00125 -0.00041 -0.00165 -2.01440 D52 -0.99321 0.00001 -0.00148 0.00080 -0.00068 -0.99389 D53 2.15428 -0.00002 -0.00141 -0.00019 -0.00160 2.15268 D54 1.12760 0.00001 -0.00154 0.00150 -0.00004 1.12756 D55 -0.97756 -0.00000 -0.00170 0.00159 -0.00011 -0.97767 D56 -3.06407 0.00000 -0.00158 0.00146 -0.00012 -3.06419 D57 -1.08183 -0.00002 -0.00111 0.00032 -0.00079 -1.08262 D58 3.09620 -0.00004 -0.00128 0.00041 -0.00086 3.09534 D59 1.00969 -0.00003 -0.00115 0.00028 -0.00087 1.00882 D60 -3.12188 0.00003 -0.00123 0.00119 -0.00003 -3.12192 D61 1.05615 0.00002 -0.00139 0.00128 -0.00011 1.05604 D62 -1.03037 0.00002 -0.00126 0.00115 -0.00011 -1.03048 D63 1.96272 -0.00005 -0.00102 0.00022 -0.00080 1.96192 D64 -1.21858 -0.00009 -0.00098 -0.00131 -0.00229 -1.22087 D65 -2.13049 0.00006 -0.00099 0.00102 0.00003 -2.13047 D66 0.97139 0.00002 -0.00094 -0.00051 -0.00146 0.96993 D67 -0.07471 0.00001 -0.00090 0.00037 -0.00053 -0.07525 D68 3.02717 -0.00003 -0.00086 -0.00116 -0.00202 3.02515 D69 -0.00079 0.00001 -0.00036 0.00011 -0.00025 -0.00104 D70 -3.14122 -0.00001 -0.00010 -0.00036 -0.00045 3.14152 D71 3.13517 0.00004 -0.00043 0.00106 0.00063 3.13580 D72 -0.00526 0.00002 -0.00016 0.00059 0.00043 -0.00484 D73 3.14100 0.00001 0.00020 0.00012 0.00032 3.14132 D74 0.00695 0.00000 0.00029 0.00005 0.00034 0.00729 D75 0.00492 -0.00002 0.00027 -0.00080 -0.00054 0.00438 D76 -3.12913 -0.00002 0.00036 -0.00088 -0.00052 -3.12965 D77 -3.13849 -0.00002 0.00023 -0.00048 -0.00026 -3.13874 D78 0.00320 -0.00001 0.00017 -0.00039 -0.00023 0.00298 D79 0.00197 -0.00000 -0.00003 -0.00002 -0.00005 0.00191 D80 -3.13953 0.00000 -0.00009 0.00007 -0.00002 -3.13955 D81 -0.00141 0.00001 -0.00017 0.00045 0.00028 -0.00114 D82 -3.14143 0.00000 0.00002 0.00008 0.00010 -3.14133 D83 3.13251 0.00001 -0.00026 0.00052 0.00026 3.13277 D84 -0.00751 0.00001 -0.00006 0.00015 0.00008 -0.00743 D85 0.00045 0.00000 0.00071 -0.00088 -0.00017 0.00029 D86 -3.13495 -0.00001 0.00049 -0.00103 -0.00054 -3.13549 D87 3.13812 0.00001 0.00027 0.00008 0.00034 3.13846 D88 0.00271 -0.00001 0.00004 -0.00007 -0.00003 0.00268 D89 -3.05346 -0.00002 -0.00065 -0.00111 -0.00176 -3.05523 D90 0.08851 -0.00002 -0.00082 -0.00079 -0.00161 0.08690 D91 0.09222 -0.00003 -0.00019 -0.00210 -0.00229 0.08992 D92 -3.04900 -0.00002 -0.00036 -0.00178 -0.00214 -3.05113 D93 -3.14156 0.00001 -0.00013 0.00036 0.00023 -3.14133 D94 0.00194 -0.00001 0.00014 -0.00038 -0.00024 0.00170 D95 -0.00007 0.00000 -0.00007 0.00027 0.00020 0.00013 D96 -3.13975 -0.00001 0.00020 -0.00047 -0.00027 -3.14002 D97 3.14132 -0.00001 0.00023 -0.00057 -0.00034 3.14098 D98 -0.00220 0.00001 -0.00004 0.00017 0.00013 -0.00207 D99 -0.00182 -0.00001 0.00003 -0.00020 -0.00017 -0.00199 D100 3.13784 0.00001 -0.00023 0.00054 0.00030 3.13815 D101 -3.13694 -0.00000 -0.00015 0.00007 -0.00008 -3.13702 D102 0.01118 -0.00001 -0.00016 -0.00006 -0.00022 0.01095 D103 0.00428 -0.00001 0.00002 -0.00025 -0.00023 0.00405 D104 -3.13079 -0.00001 0.00001 -0.00038 -0.00038 -3.13117 D105 3.13794 0.00000 0.00016 -0.00009 0.00006 3.13800 D106 -0.00166 0.00000 0.00014 -0.00008 0.00006 -0.00160 D107 -0.00329 0.00001 -0.00001 0.00022 0.00021 -0.00307 D108 3.14030 0.00001 -0.00003 0.00024 0.00021 3.14051 D109 -0.00242 0.00000 -0.00002 0.00013 0.00011 -0.00231 D110 -3.14071 -0.00000 0.00001 -0.00002 -0.00001 -3.14073 D111 3.13276 0.00001 -0.00001 0.00026 0.00025 3.13301 D112 -0.00554 0.00000 0.00002 0.00010 0.00012 -0.00541 D113 0.00045 -0.00000 -0.00000 -0.00007 -0.00007 0.00038 D114 -3.14000 -0.00000 -0.00005 0.00001 -0.00004 -3.14004 D115 3.14002 -0.00000 0.00002 -0.00009 -0.00006 3.13995 D116 -0.00043 -0.00000 -0.00002 -0.00001 -0.00003 -0.00046 D117 -0.00051 0.00000 0.00001 0.00002 0.00004 -0.00047 D118 -3.14089 -0.00000 0.00009 -0.00017 -0.00009 -3.14097 D119 3.13780 0.00000 -0.00002 0.00018 0.00016 3.13796 D120 -0.00258 0.00000 0.00006 -0.00002 0.00004 -0.00254 D121 0.00148 -0.00000 -0.00000 -0.00006 -0.00006 0.00143 D122 -3.14132 0.00000 -0.00008 0.00014 0.00007 -3.14126 D123 -3.14125 -0.00000 0.00004 -0.00013 -0.00009 -3.14134 D124 -0.00087 0.00000 -0.00003 0.00007 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.026222 0.000006 NO RMS Displacement 0.005911 0.000004 NO Predicted change in Energy=-3.605311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763860 -1.773777 2.577644 2 9 0 -3.576191 -1.134677 1.746644 3 9 0 -7.049116 -1.132445 -1.416003 4 8 0 -0.881989 0.268178 -1.281474 5 7 0 -2.119186 2.067016 0.704012 6 7 0 1.551105 -1.021762 0.243726 7 7 0 -1.792471 2.770086 -0.416902 8 7 0 -3.448543 3.818170 0.713472 9 7 0 8.664113 1.006084 -1.655320 10 6 0 -1.573138 -0.219050 -0.145678 11 6 0 -0.893584 -1.575924 0.264723 12 6 0 -1.441750 0.812391 1.011162 13 6 0 -3.057909 -0.468708 -0.479879 14 6 0 -0.818120 -2.550746 -0.924839 15 6 0 0.479411 -1.400437 0.874760 16 6 0 -3.986589 -0.910022 0.468059 17 6 0 -3.547308 -0.264953 -1.776176 18 6 0 2.665641 -0.991782 1.065430 19 6 0 -5.326230 -1.140544 0.188272 20 6 0 -4.884363 -0.482340 -2.109341 21 6 0 -3.107140 2.708070 1.357707 22 6 0 2.426007 -1.368404 2.365877 23 6 0 -5.751461 -0.916691 -1.115472 24 6 0 3.960227 -0.571597 0.499185 25 6 0 -2.620728 3.805534 -0.364268 26 6 0 5.147774 -0.617511 1.252801 27 6 0 4.023191 -0.110092 -0.827990 28 6 0 6.356935 -0.212914 0.705296 29 6 0 5.227647 0.296345 -1.387017 30 6 0 6.406002 0.248668 -0.622535 31 6 0 7.651068 0.666494 -1.192277 32 1 0 -1.533587 -2.015030 1.034449 33 1 0 -0.383033 1.026077 1.170640 34 1 0 -1.873126 0.428250 1.934453 35 1 0 -0.169297 -2.151327 -1.705314 36 1 0 -1.811177 -2.723600 -1.346560 37 1 0 -0.414630 -3.511318 -0.593578 38 1 0 -1.069472 1.225889 -1.351157 39 1 0 -2.850668 0.066035 -2.536564 40 1 0 -6.006195 -1.480692 0.959500 41 1 0 -5.250474 -0.321114 -3.116597 42 1 0 -3.532700 2.341562 2.281039 43 1 0 3.115208 -1.424997 3.195287 44 1 0 -2.619818 4.572154 -1.126696 45 1 0 5.134010 -0.977476 2.275598 46 1 0 3.112439 -0.073500 -1.413255 47 1 0 7.264660 -0.254266 1.297034 48 1 0 5.262294 0.651507 -2.411101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464868 0.000000 3 F 8.797904 4.697185 0.000000 4 O 4.665962 4.289082 6.325606 0.000000 5 N 5.155012 3.668894 6.247818 2.951039 0.000000 6 N 2.575356 5.344218 8.759609 3.148036 4.819071 7 N 6.012390 4.807261 6.622709 2.799288 1.362900 8 N 7.244953 5.061070 6.481310 4.813466 2.198595 9 N 9.384009 12.883371 15.859892 9.581876 11.089254 10 C 3.910910 2.903700 5.695117 1.416020 2.499248 11 C 2.852345 3.096315 6.396256 2.406569 3.868603 12 C 3.742573 2.981249 6.412182 2.421917 1.458542 13 C 5.065331 2.381079 4.152904 2.433142 2.951728 14 C 3.920935 4.092557 6.409222 2.842111 5.066523 15 C 1.766383 4.156767 7.873889 3.047464 4.336484 16 C 5.269079 1.361498 3.602531 3.753340 3.522162 17 C 6.310188 3.628707 3.625593 2.762767 3.691740 18 C 2.552466 6.280520 10.027652 4.436343 5.690469 19 C 6.572616 2.343330 2.354166 4.888347 4.565038 20 C 7.452387 4.123770 2.364214 4.155435 4.696848 21 C 6.046474 3.890757 6.162970 4.227251 1.346968 22 C 1.723922 6.038580 10.204717 5.188873 5.934870 23 C 7.538111 3.601531 1.349362 5.014302 5.040482 24 C 3.997749 7.659687 11.188750 5.227143 6.630497 25 C 7.158142 5.456605 6.715683 4.046896 2.101240 26 C 4.723438 8.753222 12.496071 6.600382 7.766373 27 C 4.998944 8.088827 11.134943 4.940600 6.694447 28 C 6.101186 10.030006 13.603957 7.522016 8.777397 29 C 6.318967 9.453846 12.359660 6.110612 7.841149 30 C 6.794498 10.352334 13.549069 7.317745 8.817309 31 C 8.221974 11.744480 14.811538 8.542814 10.050633 32 H 2.778114 2.335481 6.099568 3.316793 4.137054 33 H 3.336796 3.898319 7.469043 2.614620 2.077384 34 H 3.495185 2.319147 6.360204 3.369000 2.063998 35 H 4.399665 4.955452 6.960871 2.557649 5.234628 36 H 4.788774 3.899726 5.474724 3.133426 5.220126 37 H 3.803228 4.595708 7.095902 3.869912 5.975539 38 H 5.272057 4.631661 6.428226 0.978375 2.456240 39 H 6.527239 4.507101 4.507658 2.343461 3.878186 40 H 6.966917 2.577643 2.617627 5.859863 5.268809 41 H 8.408735 5.207324 2.604879 4.774788 5.486819 42 H 5.956880 3.517344 6.172684 4.900683 2.135512 43 H 2.456007 6.852567 11.165262 6.235850 6.767532 44 H 8.089639 6.460546 7.228059 4.644160 3.142903 45 H 4.452364 8.727663 12.731084 7.099061 8.021700 46 H 4.932955 7.473207 10.216583 4.011180 6.036102 47 H 6.797741 10.885831 14.595066 8.560932 9.684864 48 H 7.141813 9.929557 12.479725 6.259011 8.135960 6 7 8 9 10 6 N 0.000000 7 N 5.098436 0.000000 8 N 6.974388 2.262476 0.000000 9 N 7.636323 10.676402 12.658414 0.000000 10 C 3.249135 3.009420 4.533699 10.420235 0.000000 11 C 2.506799 4.490036 5.985436 10.084786 1.572047 12 C 3.593085 2.448457 3.626368 10.453522 1.555446 13 C 4.698136 3.477799 4.466991 11.872762 1.542260 14 C 3.052304 5.433104 7.082815 10.153689 2.571760 15 C 1.300049 4.921698 6.533658 8.898428 2.578745 16 C 5.543362 4.374986 4.765031 12.969984 2.584349 17 C 5.535935 3.760125 4.783303 12.277987 2.560855 18 C 1.385023 6.018615 7.787346 6.882995 4.475617 19 C 6.878585 5.305348 5.328264 14.273632 3.878966 20 C 6.873365 4.796084 5.340809 13.637550 3.858692 21 C 6.070573 2.209397 1.328125 12.269372 3.630615 22 C 2.321452 6.531961 8.008827 7.792444 4.860255 23 C 7.428723 5.454716 5.573812 14.553257 4.345755 24 C 2.464097 6.715623 8.614281 5.409022 5.581959 25 C 6.409106 1.327001 1.359029 11.698349 4.164433 26 C 3.757350 7.901312 9.688281 4.843333 6.876421 27 C 2.844456 6.502796 8.581035 4.844428 5.638823 28 C 4.895231 8.750454 10.601749 3.518741 7.975603 29 C 4.232457 7.506169 9.596435 3.519236 6.932332 30 C 5.092586 8.579907 10.565903 2.596034 8.007049 31 C 6.490136 9.706016 11.694712 1.164470 9.325531 32 H 3.335738 5.007073 6.147869 10.970646 2.149374 33 H 2.965418 2.747431 4.171587 9.478255 2.167806 34 H 4.084905 3.319574 3.932466 11.146918 2.199076 35 H 2.834511 5.339944 7.227646 9.380879 2.852530 36 H 4.090257 5.571822 7.051202 11.123739 2.787750 37 H 3.280713 6.433172 8.039553 10.195970 3.518776 38 H 3.803027 1.944250 4.079533 9.740816 1.948002 39 H 5.318733 3.595085 4.999870 11.586651 2.725746 40 H 7.604980 6.141585 5.888977 15.107590 4.739741 41 H 7.618671 5.366717 5.920309 14.053915 4.728591 42 H 6.427104 3.238968 2.155162 12.885677 4.035539 43 H 3.364630 7.398105 8.759739 7.760727 5.881917 44 H 7.111017 2.106124 2.154413 11.845818 5.001357 45 H 4.119184 8.322856 9.954831 5.643426 7.171027 46 H 2.466283 5.756462 7.919252 5.660847 4.856189 47 H 5.860309 9.701336 11.475974 3.501906 8.954850 48 H 4.860130 7.631181 9.781073 3.502756 7.253492 11 12 13 14 15 11 C 0.000000 12 C 2.561583 0.000000 13 C 2.542570 2.544876 0.000000 14 C 1.539815 3.930357 3.090230 0.000000 15 C 1.512632 2.933611 3.900743 2.499071 0.000000 16 C 3.170403 3.120557 1.398496 3.830318 4.511216 17 C 3.595298 3.655585 1.400504 3.660340 4.952903 18 C 3.694650 4.486496 5.951522 4.304432 2.232254 19 C 4.454633 4.424963 2.458266 4.852911 5.851861 20 C 4.770579 4.823428 2.447706 4.713351 6.206274 21 C 4.944397 2.547002 3.670296 6.172907 5.475073 22 C 3.934157 4.642269 6.243485 4.769812 2.452283 23 C 5.092985 5.107437 2.803550 5.200416 6.558872 24 C 4.962169 5.599901 7.086846 5.364464 3.597793 25 C 5.686717 3.498671 4.298097 6.630681 6.184512 26 C 6.196197 6.747209 8.387941 6.638630 4.748632 27 C 5.245700 5.839438 7.098716 5.422589 4.137962 28 C 7.390664 7.871740 9.492595 7.720377 5.998685 29 C 6.610832 7.106224 8.370104 6.698570 5.526342 30 C 7.576300 8.035792 9.492133 7.753454 6.331345 31 C 8.953344 9.357124 10.792515 9.063625 7.744515 32 H 1.093113 2.829008 2.647236 2.153531 2.110778 33 H 2.802099 1.091776 3.480454 4.168213 2.592166 34 H 2.786434 1.089089 2.835004 4.261808 3.162511 35 H 2.176401 4.216871 3.560473 1.090709 2.764315 36 H 2.180681 4.265978 2.718458 1.092652 3.454246 37 H 2.170675 4.724895 4.032038 1.093269 2.722342 38 H 3.239161 2.426958 2.754028 3.808923 3.775094 39 H 3.791229 3.889532 2.135147 3.684624 4.987695 40 H 5.160482 5.108332 3.433411 5.622443 6.486655 41 H 5.656003 5.729713 3.432405 5.424096 7.065936 42 H 5.135870 2.884965 3.968087 6.448354 5.663675 43 H 4.968038 5.526498 7.247670 5.806361 3.511820 44 H 6.535656 4.482644 5.101038 7.350005 7.020178 45 H 6.382292 6.931309 8.657889 6.938720 4.879195 46 H 4.595771 5.234811 6.253045 4.671680 3.732106 47 H 8.328829 8.776164 10.476585 8.691483 6.894319 48 H 7.072222 7.528743 8.614539 7.030991 6.154944 16 17 18 19 20 16 C 0.000000 17 C 2.376062 0.000000 18 C 6.679499 6.870498 0.000000 19 C 1.387826 2.791107 8.041241 0.000000 20 C 2.762589 1.394981 8.206173 2.430536 0.000000 21 C 3.828250 4.342101 6.862896 4.593884 5.035639 22 C 6.703224 7.352190 1.374929 8.055499 8.617087 23 C 2.371158 2.391565 8.695377 1.389489 1.388630 24 C 7.954080 7.850756 1.474158 9.309063 9.221667 25 C 4.979439 4.406914 7.280383 5.664692 5.153172 26 C 9.172675 9.214307 2.517175 10.540947 10.581401 27 C 8.153295 7.631219 2.491056 9.460777 9.006940 28 C 10.369702 10.210506 3.789720 11.731332 11.591443 29 C 9.476221 8.801496 3.773280 10.767103 10.167637 30 C 10.513701 10.033099 4.286985 11.841984 11.411280 31 C 11.860741 11.252207 5.718531 13.175036 12.621326 32 H 2.749375 3.875236 4.322211 3.983075 4.843579 33 H 4.150628 4.512551 3.657491 5.485845 5.770232 34 H 2.899657 4.129429 4.834470 4.175427 5.123377 35 H 4.564658 3.869675 4.130186 5.585813 5.018028 36 H 3.363677 3.040340 5.372038 4.149383 3.879376 37 H 4.544526 4.663807 4.311431 5.509599 5.608098 38 H 4.047374 2.922828 4.970818 5.107822 4.248092 39 H 3.357195 1.083075 6.672556 3.874142 2.149221 40 H 2.155455 3.874024 8.686253 1.082979 3.416576 41 H 3.846294 2.168100 8.977974 3.405784 1.083788 42 H 3.750428 4.822357 7.142011 4.440888 5.392296 43 H 7.624861 8.393466 2.219477 8.965542 9.644731 44 H 5.870738 4.967863 7.981158 6.456681 5.625093 45 H 9.298230 9.606761 2.749101 10.667716 10.947176 46 H 7.391570 6.672376 2.680812 8.655323 8.037446 47 H 11.300789 11.240257 4.663534 12.670650 12.619595 48 H 9.811716 8.879872 4.639965 11.049210 10.214271 21 22 23 24 25 21 C 0.000000 22 C 6.946205 0.000000 23 C 5.123275 8.899147 0.000000 24 C 7.838428 2.544262 9.851045 0.000000 25 C 2.099100 7.726115 5.715348 7.950710 0.000000 26 C 8.900230 3.034929 11.157578 1.407237 9.084485 27 C 7.972512 3.786176 9.812089 1.406536 7.725855 28 C 9.926052 4.420959 12.264736 2.432148 9.893954 29 C 9.100473 4.970391 11.049254 2.432578 8.657794 30 C 10.023467 5.233153 12.223132 2.812989 9.705661 31 C 11.243198 6.640973 13.495932 4.244552 10.772603 32 H 4.988811 4.227198 4.859936 5.705435 6.084180 33 H 3.207001 3.879798 6.149852 4.676251 3.884405 34 H 2.655750 4.679384 5.113941 6.089967 4.153200 35 H 6.451880 4.891131 5.747416 4.940479 6.579673 36 H 6.204484 5.794175 4.340986 6.430163 6.652056 37 H 7.052512 4.628139 5.957032 5.382886 7.645638 38 H 3.699581 5.724078 5.154340 5.652662 3.167793 39 H 4.712905 7.344034 3.376367 7.484025 4.330772 40 H 5.109679 8.549417 2.165293 10.018378 6.415445 41 H 5.812851 9.491190 2.147138 9.898162 5.614276 42 H 1.080727 7.019774 5.203403 8.234406 3.157936 43 H 7.692631 1.079872 9.872125 2.951494 8.539898 44 H 3.143971 8.540998 6.319394 8.508740 1.081205 45 H 9.074268 2.737564 11.401603 2.167522 9.485886 46 H 7.355171 4.053369 8.908893 2.150412 7.001177 47 H 10.786721 5.079005 13.254373 3.414168 10.814934 48 H 9.406423 5.911351 11.200032 3.414839 8.733811 26 27 28 29 30 26 C 0.000000 27 C 2.419060 0.000000 28 C 1.387635 2.794262 0.000000 29 C 2.794665 1.388674 2.431545 0.000000 30 C 2.418738 2.418410 1.406628 1.405427 0.000000 31 C 3.727406 3.727906 2.459455 2.459249 1.431563 32 H 6.829445 6.162406 8.100389 7.544550 8.420629 33 H 5.770438 4.969931 6.868683 6.209175 7.064760 34 H 7.131010 6.533564 8.346006 7.840315 8.666856 35 H 6.274893 4.744818 7.222201 5.934595 7.082863 36 H 7.721353 6.413984 8.788157 7.659422 8.768159 37 H 6.536327 5.596208 7.643339 6.852965 7.788411 38 H 6.988052 5.290913 7.839048 6.365456 7.574203 39 H 8.877027 7.085209 9.765624 8.162945 9.454248 40 H 11.191163 10.279214 12.430561 11.613061 12.631554 41 H 11.282865 9.554220 12.220904 10.637843 11.933919 42 H 9.228435 8.530426 10.335047 9.715000 10.563557 43 H 2.925168 4.328992 4.263565 5.331316 5.310955 44 H 9.640027 8.132787 10.336110 8.940526 10.020586 45 H 1.084379 3.408597 2.132123 3.878935 3.394197 46 H 3.397998 1.083210 3.877428 2.147458 3.402438 47 H 2.148281 3.878612 1.084357 3.414195 2.162171 48 H 3.879136 2.149802 3.414292 1.084476 2.160859 31 32 33 34 35 31 C 0.000000 32 H 9.823786 0.000000 33 H 8.382092 3.254328 0.000000 34 H 10.027137 2.625816 1.777972 0.000000 35 H 8.328351 3.063685 4.291001 4.775474 0.000000 36 H 10.052394 2.499667 4.736662 4.550060 1.775378 37 H 9.103188 2.478189 4.868411 4.902892 1.773618 38 H 8.739907 4.050935 2.621180 3.475244 3.513023 39 H 10.604439 4.337934 4.555685 4.590945 3.577348 40 H 13.991475 4.505036 6.160229 4.655840 6.451383 41 H 13.081596 5.823726 6.624750 6.122184 5.582092 42 H 11.829896 4.952810 3.589413 2.556378 6.884006 43 H 6.648238 5.160296 4.727013 5.468794 5.944024 44 H 10.988612 7.017224 4.780756 5.205778 7.179488 45 H 4.589594 6.861036 5.972681 7.154887 6.734290 46 H 4.603865 5.598781 4.483739 6.026173 3.895184 47 H 2.682122 8.976547 7.755157 9.185383 8.238729 48 H 2.681790 8.072560 6.696185 8.357506 6.152739 36 37 38 39 40 36 H 0.000000 37 H 1.771391 0.000000 38 H 4.018533 4.841888 0.000000 39 H 3.206044 4.744148 2.433744 0.000000 40 H 4.945797 6.148259 6.085717 4.957033 0.000000 41 H 4.553431 6.318894 4.794870 2.499078 4.304684 42 H 6.463666 7.227863 4.528253 5.371451 4.740703 43 H 6.825249 5.582831 6.723756 8.406484 9.391584 44 H 7.343723 8.395809 3.694786 4.727169 7.242700 45 H 8.025248 6.740915 7.516073 9.380880 11.228958 46 H 5.591911 4.993063 4.379571 6.069592 9.526785 47 H 9.770211 8.553029 8.869133 10.822150 13.331678 48 H 7.909398 7.270486 6.445514 8.135028 11.953496 41 42 43 44 45 41 H 0.000000 42 H 6.258999 0.000000 43 H 10.537698 7.695291 0.000000 44 H 5.901197 4.173914 9.356062 0.000000 45 H 11.719389 9.280512 2.263109 10.124024 0.000000 46 H 8.538208 7.977356 4.802626 7.383969 4.302507 47 H 13.270764 11.148523 4.710831 11.263734 2.453628 48 H 10.581210 10.110608 6.352435 8.896565 4.963385 46 47 48 46 H 0.000000 47 H 4.961782 0.000000 48 H 2.478550 4.310471 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691234 0.0621417 0.0589300 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6158960207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000180 -0.000387 0.000768 Rot= 1.000000 0.000037 -0.000023 0.000017 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 3.33D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1458 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3066 1685. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366137 A.U. after 8 cycles NFock= 8 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 0.000003078 0.000002478 0.000016430 2 9 -0.000037086 0.000000118 0.000037735 3 9 0.000069804 0.000011216 0.000014141 4 8 0.000041737 -0.000013836 0.000045348 5 7 -0.000081359 -0.000075838 -0.000168685 6 7 -0.000067875 0.000035695 0.000021655 7 7 0.000049554 0.000047668 0.000019738 8 7 0.000059127 -0.000058845 0.000052044 9 7 0.000021886 0.000037993 -0.000018867 10 6 0.000015245 0.000092983 -0.000069344 11 6 0.000012141 -0.000084881 0.000059101 12 6 0.000056545 0.000044483 0.000079723 13 6 -0.000031235 -0.000038027 -0.000010907 14 6 0.000003680 -0.000039930 -0.000056073 15 6 -0.000016011 -0.000026006 -0.000015372 16 6 -0.000095600 -0.000002277 -0.000034597 17 6 -0.000057920 0.000006923 -0.000049313 18 6 -0.000003333 -0.000047893 0.000042517 19 6 0.000098504 -0.000000756 0.000090381 20 6 0.000039207 0.000012950 0.000010447 21 6 -0.000030848 0.000075025 0.000156397 22 6 0.000040490 0.000012307 -0.000027747 23 6 -0.000102860 -0.000002030 -0.000066631 24 6 0.000045124 -0.000011829 0.000054870 25 6 -0.000023825 -0.000018211 -0.000047408 26 6 0.000041129 0.000000062 0.000045841 27 6 0.000044123 0.000054374 -0.000179735 28 6 0.000005254 -0.000034535 0.000093458 29 6 -0.000061315 0.000000433 -0.000024190 30 6 -0.000015708 0.000039112 -0.000059211 31 6 -0.000068267 -0.000073689 0.000049674 32 1 0.000058539 0.000035626 -0.000037289 33 1 -0.000006391 0.000017321 0.000030954 34 1 -0.000000764 0.000002349 -0.000041754 35 1 -0.000002924 -0.000006458 -0.000002994 36 1 0.000016469 0.000000492 0.000005353 37 1 -0.000018383 0.000016524 -0.000003155 38 1 -0.000011372 0.000016649 0.000002185 39 1 -0.000008142 0.000001429 0.000011290 40 1 -0.000016982 -0.000006760 0.000001283 41 1 -0.000016127 0.000003938 -0.000015992 42 1 -0.000003256 -0.000022597 -0.000014393 43 1 0.000017373 -0.000013557 -0.000000432 44 1 0.000007937 -0.000014489 -0.000001180 45 1 0.000007163 0.000013974 -0.000003679 46 1 0.000042084 0.000008189 0.000011484 47 1 -0.000003066 -0.000008218 0.000020615 48 1 -0.000015543 0.000010350 -0.000023717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179735 RMS 0.000046236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157574 RMS 0.000030294 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.57D-06 DEPred=-3.61D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 6.2907D-01 5.6855D-02 Trust test= 9.91D-01 RLast= 1.90D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00343 0.00481 0.00632 0.00715 Eigenvalues --- 0.00939 0.01073 0.01170 0.01460 0.01533 Eigenvalues --- 0.01580 0.01650 0.01662 0.01732 0.01744 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02111 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02447 Eigenvalues --- 0.02499 0.02891 0.03222 0.03784 0.04763 Eigenvalues --- 0.04903 0.05085 0.05464 0.05508 0.05615 Eigenvalues --- 0.05800 0.06682 0.07572 0.09367 0.12857 Eigenvalues --- 0.14860 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16045 0.16134 0.17023 Eigenvalues --- 0.17274 0.18552 0.18956 0.21920 0.22309 Eigenvalues --- 0.22618 0.23040 0.23191 0.23584 0.23899 Eigenvalues --- 0.24094 0.24418 0.24707 0.24887 0.24958 Eigenvalues --- 0.24999 0.25000 0.25012 0.25079 0.25444 Eigenvalues --- 0.25909 0.26748 0.27648 0.28174 0.28958 Eigenvalues --- 0.30341 0.30983 0.31845 0.32959 0.34418 Eigenvalues --- 0.34521 0.34607 0.34655 0.34800 0.35035 Eigenvalues --- 0.35254 0.35363 0.35431 0.35438 0.35534 Eigenvalues --- 0.35590 0.35624 0.35657 0.35870 0.35998 Eigenvalues --- 0.36043 0.38436 0.40619 0.41121 0.41808 Eigenvalues --- 0.42367 0.42432 0.43431 0.44701 0.45176 Eigenvalues --- 0.45756 0.46117 0.46520 0.46862 0.46968 Eigenvalues --- 0.47091 0.47566 0.47856 0.48449 0.50766 Eigenvalues --- 0.51499 0.52177 0.53730 0.54802 0.58881 Eigenvalues --- 0.61347 0.64478 1.25214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.82818352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55235 -0.21621 -0.21266 -0.05987 0.00009 RFO-DIIS coefs: -0.02595 -0.03776 Iteration 1 RMS(Cart)= 0.00286597 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33798 0.00003 -0.00069 0.00047 -0.00022 3.33776 R2 3.25774 0.00002 -0.00010 0.00019 0.00009 3.25783 R3 2.57286 0.00002 -0.00023 0.00022 -0.00001 2.57284 R4 2.54992 -0.00007 0.00036 -0.00040 -0.00004 2.54989 R5 2.67589 -0.00002 0.00043 -0.00035 0.00007 2.67596 R6 1.84886 0.00002 0.00011 -0.00005 0.00006 1.84892 R7 2.57551 0.00000 0.00022 -0.00015 0.00006 2.57557 R8 2.75624 -0.00003 0.00040 -0.00041 -0.00001 2.75623 R9 2.54540 0.00005 -0.00035 0.00033 -0.00002 2.54538 R10 2.45674 -0.00000 0.00025 -0.00019 0.00006 2.45680 R11 2.61731 0.00006 -0.00009 0.00012 0.00002 2.61734 R12 2.50767 -0.00002 -0.00003 -0.00002 -0.00005 2.50762 R13 2.50979 -0.00005 0.00032 -0.00036 -0.00004 2.50976 R14 2.56819 0.00004 -0.00008 0.00011 0.00003 2.56822 R15 2.20053 0.00004 -0.00002 0.00002 -0.00000 2.20053 R16 2.97074 0.00011 -0.00020 0.00052 0.00032 2.97106 R17 2.93937 0.00003 -0.00011 0.00005 -0.00006 2.93930 R18 2.91445 0.00016 -0.00036 0.00078 0.00043 2.91488 R19 2.90983 0.00006 -0.00005 0.00025 0.00020 2.91003 R20 2.85846 0.00003 0.00017 -0.00001 0.00016 2.85862 R21 2.06568 -0.00007 0.00008 -0.00019 -0.00011 2.06557 R22 2.06316 0.00000 -0.00000 0.00003 0.00003 2.06318 R23 2.05808 -0.00004 0.00010 -0.00018 -0.00008 2.05800 R24 2.64277 0.00008 0.00009 0.00015 0.00024 2.64301 R25 2.64657 0.00006 -0.00022 0.00023 0.00001 2.64658 R26 2.06114 -0.00000 -0.00004 -0.00001 -0.00004 2.06110 R27 2.06481 -0.00002 0.00005 -0.00009 -0.00004 2.06477 R28 2.06598 -0.00002 0.00003 -0.00007 -0.00004 2.06594 R29 2.62261 -0.00006 0.00006 -0.00018 -0.00011 2.62250 R30 2.63613 -0.00002 0.00016 -0.00012 0.00003 2.63617 R31 2.04671 -0.00001 0.00002 -0.00004 -0.00002 2.04670 R32 2.59824 -0.00003 0.00008 -0.00011 -0.00003 2.59821 R33 2.78575 0.00005 -0.00003 0.00019 0.00016 2.78591 R34 2.62575 0.00006 -0.00008 0.00018 0.00011 2.62586 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04657 R36 2.62413 0.00000 -0.00013 0.00006 -0.00007 2.62406 R37 2.04806 0.00002 -0.00005 0.00009 0.00004 2.04810 R38 2.04228 -0.00001 0.00005 -0.00004 0.00001 2.04229 R39 2.04066 0.00001 -0.00001 0.00004 0.00003 2.04069 R40 2.65929 0.00003 0.00000 0.00004 0.00004 2.65933 R41 2.65797 0.00015 -0.00015 0.00042 0.00027 2.65824 R42 2.04318 -0.00001 0.00006 -0.00005 0.00001 2.04319 R43 2.62225 -0.00006 0.00000 -0.00015 -0.00015 2.62210 R44 2.04918 -0.00001 0.00004 -0.00001 0.00002 2.04920 R45 2.62421 -0.00008 0.00010 -0.00023 -0.00013 2.62408 R46 2.04697 -0.00004 0.00003 -0.00013 -0.00010 2.04687 R47 2.65814 0.00009 -0.00006 0.00023 0.00017 2.65831 R48 2.04914 0.00001 -0.00000 0.00004 0.00004 2.04918 R49 2.65587 0.00004 -0.00005 0.00009 0.00003 2.65591 R50 2.04936 0.00002 -0.00002 0.00009 0.00007 2.04943 R51 2.70526 -0.00006 0.00007 -0.00017 -0.00010 2.70516 A1 1.55794 0.00002 0.00023 -0.00009 0.00015 1.55808 A2 1.87592 -0.00001 -0.00017 -0.00012 -0.00029 1.87563 A3 2.10087 0.00003 0.00048 -0.00028 0.00019 2.10106 A4 1.90652 0.00005 -0.00013 0.00039 0.00026 1.90678 A5 2.27556 -0.00008 -0.00032 -0.00008 -0.00040 2.27516 A6 1.96242 0.00002 -0.00006 0.00016 0.00010 1.96252 A7 1.79290 -0.00003 0.00039 -0.00046 -0.00007 1.79283 A8 1.79294 0.00004 0.00035 -0.00003 0.00031 1.79326 A9 1.87067 -0.00002 -0.00002 0.00000 -0.00002 1.87064 A10 1.90409 -0.00000 0.00011 -0.00055 -0.00044 1.90365 A11 1.93027 0.00001 -0.00006 0.00018 0.00012 1.93040 A12 1.91950 -0.00001 0.00041 -0.00037 0.00004 1.91954 A13 1.91029 0.00003 -0.00003 0.00028 0.00025 1.91054 A14 1.92819 -0.00001 -0.00039 0.00043 0.00004 1.92823 A15 1.94543 0.00001 -0.00005 0.00019 0.00014 1.94557 A16 1.97961 -0.00000 0.00038 -0.00028 0.00010 1.97970 A17 1.85194 -0.00000 0.00018 -0.00021 -0.00003 1.85191 A18 1.91827 0.00000 0.00006 0.00004 0.00010 1.91837 A19 1.89481 0.00000 -0.00038 0.00035 -0.00003 1.89478 A20 1.86926 -0.00001 -0.00022 -0.00008 -0.00030 1.86896 A21 1.95471 -0.00001 0.00024 -0.00047 -0.00023 1.95448 A22 1.88893 0.00000 0.00005 -0.00000 0.00005 1.88898 A23 1.87336 -0.00001 -0.00038 0.00020 -0.00019 1.87317 A24 1.89688 0.00002 0.00029 0.00005 0.00034 1.89722 A25 1.94245 -0.00001 -0.00022 0.00014 -0.00007 1.94238 A26 1.90635 -0.00000 0.00001 0.00009 0.00010 1.90646 A27 2.14540 0.00006 -0.00054 0.00053 -0.00000 2.14540 A28 2.10999 -0.00002 0.00033 -0.00027 0.00006 2.11004 A29 2.02779 -0.00004 0.00021 -0.00026 -0.00005 2.02773 A30 1.92850 0.00001 0.00006 -0.00002 0.00005 1.92854 A31 1.93240 -0.00000 0.00000 0.00001 0.00001 1.93242 A32 1.91797 -0.00001 0.00005 -0.00010 -0.00005 1.91793 A33 1.89905 -0.00000 -0.00007 0.00009 0.00002 1.89907 A34 1.89550 0.00000 -0.00005 0.00009 0.00004 1.89553 A35 1.88954 -0.00000 0.00000 -0.00008 -0.00007 1.88947 A36 1.97878 -0.00003 -0.00002 -0.00010 -0.00012 1.97866 A37 2.10650 0.00004 0.00007 0.00017 0.00023 2.10673 A38 2.19726 -0.00001 -0.00006 -0.00004 -0.00010 2.19716 A39 2.08111 0.00005 -0.00011 0.00026 0.00015 2.08125 A40 2.04079 -0.00006 0.00027 -0.00040 -0.00013 2.04066 A41 2.16128 0.00002 -0.00016 0.00015 -0.00001 2.16127 A42 2.13332 0.00002 -0.00008 0.00014 0.00005 2.13337 A43 2.05955 -0.00001 0.00024 -0.00028 -0.00004 2.05950 A44 2.09030 -0.00001 -0.00016 0.00015 -0.00001 2.09029 A45 1.99869 -0.00000 0.00004 -0.00005 -0.00000 1.99869 A46 2.07712 0.00008 -0.00001 0.00027 0.00025 2.07737 A47 2.20737 -0.00007 -0.00003 -0.00022 -0.00025 2.20712 A48 2.04633 0.00001 -0.00007 0.00008 0.00001 2.04633 A49 2.11142 0.00001 -0.00003 0.00011 0.00007 2.11149 A50 2.12544 -0.00002 0.00010 -0.00018 -0.00008 2.12536 A51 2.06724 0.00000 -0.00011 0.00007 -0.00003 2.06721 A52 2.12065 0.00001 -0.00010 0.00014 0.00004 2.12069 A53 2.09529 -0.00001 0.00021 -0.00021 -0.00001 2.09528 A54 1.92936 -0.00006 -0.00012 -0.00023 -0.00035 1.92901 A55 2.14367 0.00002 0.00010 0.00004 0.00014 2.14381 A56 2.21013 0.00004 0.00002 0.00020 0.00022 2.21035 A57 1.92692 -0.00000 -0.00020 0.00008 -0.00012 1.92680 A58 2.10445 0.00001 0.00004 0.00007 0.00011 2.10456 A59 2.25180 -0.00001 0.00016 -0.00015 0.00001 2.25181 A60 2.06863 0.00000 -0.00015 0.00010 -0.00005 2.06858 A61 2.08416 -0.00000 -0.00006 0.00007 0.00000 2.08416 A62 2.13040 -0.00000 0.00021 -0.00017 0.00004 2.13044 A63 2.12479 -0.00009 0.00010 -0.00041 -0.00031 2.12448 A64 2.08895 0.00006 0.00001 0.00020 0.00021 2.08916 A65 2.06945 0.00003 -0.00011 0.00021 0.00010 2.06954 A66 2.00303 -0.00000 -0.00049 0.00034 -0.00015 2.00287 A67 2.12324 -0.00002 0.00025 -0.00029 -0.00004 2.12320 A68 2.15691 0.00002 0.00024 -0.00005 0.00019 2.15711 A69 2.11126 -0.00002 0.00005 -0.00010 -0.00006 2.11120 A70 2.10045 0.00002 0.00002 0.00008 0.00009 2.10054 A71 2.07145 0.00000 -0.00006 0.00003 -0.00003 2.07142 A72 2.11146 -0.00001 0.00007 -0.00011 -0.00004 2.11142 A73 2.07518 0.00002 0.00007 0.00003 0.00010 2.07527 A74 2.09654 -0.00001 -0.00014 0.00009 -0.00005 2.09649 A75 2.09270 -0.00003 0.00007 -0.00013 -0.00005 2.09265 A76 2.09787 -0.00001 -0.00005 -0.00003 -0.00008 2.09780 A77 2.09260 0.00004 -0.00003 0.00015 0.00013 2.09273 A78 2.09244 -0.00004 0.00004 -0.00014 -0.00010 2.09234 A79 2.09868 0.00000 -0.00005 0.00001 -0.00004 2.09864 A80 2.09207 0.00004 0.00001 0.00013 0.00014 2.09221 A81 2.08905 0.00007 -0.00012 0.00028 0.00016 2.08921 A82 2.09648 -0.00004 0.00011 -0.00021 -0.00010 2.09638 A83 2.09765 -0.00003 0.00001 -0.00007 -0.00006 2.09759 A84 3.14114 0.00003 -0.00020 0.00209 0.00189 3.14302 A85 3.14178 -0.00004 0.00044 -0.00286 -0.00243 3.13936 D1 0.00682 -0.00001 0.00016 -0.00060 -0.00044 0.00638 D2 3.11206 -0.00000 -0.00029 0.00011 -0.00018 3.11188 D3 -0.00375 0.00000 0.00014 0.00006 0.00020 -0.00355 D4 3.13260 0.00001 0.00012 0.00049 0.00061 3.13321 D5 -2.79670 0.00001 -0.00291 0.00097 -0.00194 -2.79864 D6 -0.71896 -0.00001 -0.00237 0.00023 -0.00214 -0.72110 D7 1.40524 -0.00002 -0.00282 0.00053 -0.00230 1.40294 D8 3.11946 -0.00000 0.00133 -0.00008 0.00125 3.12071 D9 -0.00121 -0.00003 0.00003 -0.00119 -0.00117 -0.00237 D10 -0.99030 -0.00002 0.00259 -0.00018 0.00241 -0.98790 D11 1.10037 0.00001 0.00313 -0.00041 0.00272 1.10309 D12 -3.12727 0.00000 0.00297 -0.00020 0.00277 -3.12450 D13 2.12536 0.00002 0.00421 0.00121 0.00541 2.13077 D14 -2.06716 0.00004 0.00475 0.00098 0.00573 -2.06143 D15 -0.01161 0.00004 0.00458 0.00119 0.00577 -0.00584 D16 -0.00353 0.00002 0.00012 0.00063 0.00075 -0.00278 D17 -3.13794 0.00001 -0.00021 0.00033 0.00012 -3.13782 D18 -3.12143 -0.00001 -0.00137 -0.00063 -0.00200 -3.12343 D19 0.02735 -0.00003 -0.00170 -0.00093 -0.00263 0.02472 D20 -0.00787 0.00001 -0.00042 0.00096 0.00054 -0.00733 D21 -3.11088 0.00001 0.00006 0.00020 0.00026 -3.11061 D22 0.00498 -0.00001 0.00055 -0.00093 -0.00038 0.00460 D23 -3.13346 -0.00001 0.00003 -0.00045 -0.00042 -3.13389 D24 0.00563 0.00003 -0.00017 0.00142 0.00125 0.00688 D25 -3.14020 0.00001 0.00011 0.00037 0.00047 -3.13972 D26 0.00648 0.00000 -0.00020 0.00022 0.00001 0.00649 D27 3.14055 0.00002 0.00014 0.00053 0.00068 3.14122 D28 -0.00770 -0.00002 0.00024 -0.00106 -0.00083 -0.00852 D29 3.13823 -0.00000 -0.00004 0.00001 -0.00003 3.13819 D30 -0.92677 -0.00002 -0.00111 -0.00002 -0.00113 -0.92790 D31 1.24944 -0.00001 -0.00078 -0.00003 -0.00080 1.24864 D32 -2.98645 -0.00002 -0.00073 -0.00042 -0.00114 -2.98759 D33 -2.99455 -0.00000 -0.00145 0.00084 -0.00061 -2.99516 D34 -0.81834 0.00001 -0.00112 0.00083 -0.00029 -0.81863 D35 1.22895 -0.00000 -0.00107 0.00044 -0.00062 1.22833 D36 1.16728 0.00000 -0.00121 0.00036 -0.00085 1.16643 D37 -2.93969 0.00001 -0.00088 0.00035 -0.00053 -2.94022 D38 -0.89240 -0.00000 -0.00083 -0.00004 -0.00087 -0.89326 D39 1.14647 0.00003 -0.00031 0.00048 0.00017 1.14664 D40 -0.93954 0.00002 -0.00071 0.00074 0.00003 -0.93951 D41 -3.03959 0.00001 -0.00079 0.00051 -0.00028 -3.03987 D42 -3.08963 0.00000 -0.00004 -0.00005 -0.00009 -3.08972 D43 1.10754 -0.00001 -0.00044 0.00021 -0.00023 1.10731 D44 -0.99251 -0.00002 -0.00051 -0.00002 -0.00054 -0.99304 D45 -0.97900 0.00002 -0.00006 0.00034 0.00028 -0.97872 D46 -3.06501 0.00001 -0.00046 0.00060 0.00014 -3.06487 D47 1.11813 0.00000 -0.00053 0.00037 -0.00017 1.11796 D48 -3.10384 0.00002 -0.00056 0.00088 0.00032 -3.10352 D49 0.04273 0.00001 -0.00063 0.00030 -0.00033 0.04240 D50 1.12221 0.00002 -0.00048 0.00060 0.00012 1.12233 D51 -2.01440 0.00001 -0.00055 0.00001 -0.00053 -2.01494 D52 -0.99389 0.00002 -0.00072 0.00060 -0.00012 -0.99402 D53 2.15268 0.00001 -0.00079 0.00002 -0.00078 2.15190 D54 1.12756 0.00000 0.00026 0.00065 0.00091 1.12847 D55 -0.97767 -0.00000 0.00030 0.00054 0.00084 -0.97683 D56 -3.06419 0.00001 0.00027 0.00069 0.00096 -3.06324 D57 -1.08262 -0.00000 -0.00024 0.00084 0.00060 -1.08202 D58 3.09534 -0.00001 -0.00020 0.00073 0.00053 3.09587 D59 1.00882 0.00000 -0.00023 0.00088 0.00065 1.00946 D60 -3.12192 0.00001 0.00021 0.00072 0.00093 -3.12099 D61 1.05604 -0.00000 0.00025 0.00061 0.00086 1.05690 D62 -1.03048 0.00001 0.00022 0.00076 0.00097 -1.02951 D63 1.96192 -0.00001 -0.00063 -0.00017 -0.00080 1.96112 D64 -1.22087 -0.00000 -0.00115 0.00064 -0.00051 -1.22138 D65 -2.13047 0.00000 -0.00037 -0.00009 -0.00046 -2.13092 D66 0.96993 0.00001 -0.00089 0.00072 -0.00017 0.96976 D67 -0.07525 0.00000 -0.00092 0.00030 -0.00062 -0.07586 D68 3.02515 0.00001 -0.00144 0.00111 -0.00033 3.02482 D69 -0.00104 0.00000 -0.00017 -0.00023 -0.00040 -0.00143 D70 3.14152 -0.00001 -0.00021 -0.00021 -0.00041 3.14111 D71 3.13580 0.00002 -0.00010 0.00033 0.00023 3.13603 D72 -0.00484 0.00001 -0.00014 0.00035 0.00022 -0.00462 D73 3.14132 0.00001 0.00013 0.00027 0.00039 -3.14147 D74 0.00729 0.00001 0.00025 0.00005 0.00030 0.00759 D75 0.00438 -0.00001 0.00006 -0.00028 -0.00022 0.00416 D76 -3.12965 -0.00001 0.00019 -0.00050 -0.00031 -3.12996 D77 -3.13874 -0.00001 0.00008 -0.00017 -0.00009 -3.13883 D78 0.00298 -0.00001 0.00000 -0.00009 -0.00009 0.00289 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00183 D80 -3.13955 0.00000 0.00003 -0.00011 -0.00008 -3.13963 D81 -0.00114 0.00000 0.00003 0.00006 0.00009 -0.00105 D82 -3.14133 0.00000 -0.00001 0.00003 0.00002 -3.14131 D83 3.13277 0.00000 -0.00009 0.00028 0.00018 3.13295 D84 -0.00743 0.00000 -0.00013 0.00025 0.00011 -0.00732 D85 0.00029 0.00000 -0.00041 0.00046 0.00005 0.00033 D86 -3.13549 -0.00000 -0.00039 -0.00001 -0.00040 -3.13590 D87 3.13846 0.00000 0.00015 -0.00007 0.00009 3.13855 D88 0.00268 -0.00001 0.00018 -0.00054 -0.00036 0.00232 D89 -3.05523 -0.00003 -0.00198 -0.00179 -0.00378 -3.05901 D90 0.08690 -0.00003 -0.00193 -0.00174 -0.00367 0.08323 D91 0.08992 -0.00002 -0.00257 -0.00125 -0.00382 0.08610 D92 -3.05113 -0.00002 -0.00252 -0.00119 -0.00371 -3.05485 D93 -3.14133 -0.00000 0.00013 -0.00008 0.00004 -3.14129 D94 0.00170 -0.00000 -0.00000 -0.00006 -0.00006 0.00164 D95 0.00013 -0.00000 0.00020 -0.00016 0.00004 0.00017 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14009 D97 3.14098 0.00000 -0.00020 0.00014 -0.00005 3.14093 D98 -0.00207 0.00000 -0.00006 0.00012 0.00006 -0.00201 D99 -0.00199 0.00000 -0.00016 0.00017 0.00002 -0.00197 D100 3.13815 0.00000 -0.00003 0.00015 0.00013 3.13828 D101 -3.13702 -0.00000 -0.00011 -0.00010 -0.00021 -3.13723 D102 0.01095 -0.00001 -0.00024 -0.00026 -0.00049 0.01046 D103 0.00405 -0.00000 -0.00016 -0.00016 -0.00032 0.00373 D104 -3.13117 -0.00001 -0.00029 -0.00031 -0.00060 -3.13177 D105 3.13800 0.00000 0.00009 0.00008 0.00018 3.13818 D106 -0.00160 0.00000 0.00007 0.00004 0.00012 -0.00148 D107 -0.00307 0.00000 0.00014 0.00014 0.00028 -0.00279 D108 3.14051 0.00000 0.00012 0.00010 0.00022 3.14073 D109 -0.00231 0.00000 0.00007 0.00005 0.00012 -0.00219 D110 -3.14073 -0.00000 -0.00002 0.00001 -0.00001 -3.14074 D111 3.13301 0.00001 0.00020 0.00019 0.00039 3.13341 D112 -0.00541 0.00000 0.00011 0.00016 0.00027 -0.00514 D113 0.00038 -0.00000 -0.00004 -0.00000 -0.00004 0.00033 D114 -3.14004 -0.00000 -0.00006 -0.00003 -0.00008 -3.14012 D115 3.13995 0.00000 -0.00002 0.00004 0.00002 3.13997 D116 -0.00046 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00047 0.00000 0.00003 0.00009 0.00013 -0.00034 D118 -3.14097 0.00000 -0.00002 0.00006 0.00004 -3.14093 D119 3.13796 0.00000 0.00012 0.00013 0.00025 3.13821 D120 -0.00254 0.00000 0.00007 0.00010 0.00017 -0.00237 D121 0.00143 -0.00000 -0.00005 -0.00012 -0.00017 0.00126 D122 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D123 -3.14134 -0.00000 -0.00003 -0.00009 -0.00012 -3.14146 D124 -0.00084 -0.00000 0.00002 -0.00006 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.016309 0.000006 NO RMS Displacement 0.002865 0.000004 NO Predicted change in Energy=-8.813118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764496 -1.772710 2.577569 2 9 0 -3.577554 -1.136687 1.745546 3 9 0 -7.049192 -1.131785 -1.418287 4 8 0 -0.881888 0.269545 -1.280358 5 7 0 -2.120887 2.066403 0.704888 6 7 0 1.551369 -1.021280 0.243529 7 7 0 -1.796287 2.768697 -0.417166 8 7 0 -3.447483 3.819257 0.717788 9 7 0 8.664442 1.005487 -1.656544 10 6 0 -1.573500 -0.218904 -0.145321 11 6 0 -0.893281 -1.575784 0.264613 12 6 0 -1.442890 0.812073 1.011976 13 6 0 -3.058258 -0.468857 -0.480400 14 6 0 -0.817775 -2.550543 -0.925138 15 6 0 0.479755 -1.400068 0.874699 16 6 0 -3.987335 -0.910980 0.466956 17 6 0 -3.547352 -0.263836 -1.776619 18 6 0 2.666121 -0.991335 1.064961 19 6 0 -5.326818 -1.141283 0.186526 20 6 0 -4.884309 -0.480985 -2.110410 21 6 0 -3.105634 2.709148 1.361730 22 6 0 2.426733 -1.367643 2.365526 23 6 0 -5.751640 -0.916291 -1.117215 24 6 0 3.960891 -0.571573 0.498605 25 6 0 -2.623498 3.804859 -0.362880 26 6 0 5.147476 -0.613592 1.254001 27 6 0 4.025014 -0.114431 -0.830176 28 6 0 6.356878 -0.209808 0.706630 29 6 0 5.229728 0.291191 -1.389066 30 6 0 6.407121 0.247139 -0.622856 31 6 0 7.652507 0.664051 -1.192438 32 1 0 -1.532864 -2.015209 1.034420 33 1 0 -0.384380 1.026287 1.172208 34 1 0 -1.874752 0.427465 1.934797 35 1 0 -0.168608 -2.151287 -1.705377 36 1 0 -1.810745 -2.723073 -1.347142 37 1 0 -0.414750 -3.511268 -0.593829 38 1 0 -1.071528 1.226844 -1.350307 39 1 0 -2.850540 0.068055 -2.536442 40 1 0 -6.007105 -1.482129 0.957183 41 1 0 -5.250172 -0.318789 -3.117624 42 1 0 -3.528901 2.343536 2.286476 43 1 0 3.116196 -1.424519 3.194720 44 1 0 -2.624093 4.570933 -1.125862 45 1 0 5.132727 -0.969598 2.278181 46 1 0 3.115031 -0.080659 -1.416707 47 1 0 7.263846 -0.248125 1.299770 48 1 0 5.265283 0.642876 -2.414358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466563 0.000000 3 F 8.799509 4.697034 0.000000 4 O 4.665295 4.289546 6.326009 0.000000 5 N 5.154722 3.669419 6.246957 2.950427 0.000000 6 N 2.575181 5.345581 8.760336 3.147888 4.819970 7 N 6.012522 4.806482 6.618838 2.797676 1.362933 8 N 7.243593 5.063061 6.484439 4.814076 2.198300 9 N 9.383775 12.885248 15.860107 9.582043 11.091674 10 C 3.910839 2.904124 5.695349 1.416057 2.499023 11 C 2.852502 3.096982 6.397228 2.406720 3.868642 12 C 3.742290 2.982043 6.412128 2.421540 1.458536 13 C 5.066030 2.381282 4.152910 2.433466 2.951460 14 C 3.921423 4.092423 6.409885 2.843094 5.066683 15 C 1.766269 4.158064 7.874947 3.047285 4.336888 16 C 5.270404 1.361490 3.602480 3.753738 3.522080 17 C 6.310918 3.628833 3.625550 2.763236 3.690893 18 C 2.552392 6.282341 10.028637 4.436069 5.691649 19 C 6.574184 2.343179 2.354164 4.888720 4.564640 20 C 7.453503 4.123828 2.364168 4.155919 4.695912 21 C 6.045099 3.893645 6.167082 4.228160 1.346955 22 C 1.723970 6.040628 10.206176 5.188432 5.935591 23 C 7.539556 3.601475 1.349341 5.014709 5.039731 24 C 3.997719 7.661747 11.189737 5.227302 6.632457 25 C 7.157794 5.456607 6.713502 4.046409 2.101185 26 C 4.722912 8.754507 12.496733 6.599707 7.766144 27 C 4.999359 8.091872 11.136378 4.942447 6.699594 28 C 6.100639 10.031520 13.604705 7.521810 8.778020 29 C 6.319190 9.456894 12.361132 6.112620 7.846500 30 C 6.794242 10.354615 13.550148 7.318638 8.820405 31 C 8.221645 11.746858 14.812697 8.543960 10.054137 32 H 2.778125 2.336292 6.101318 3.316936 4.136897 33 H 3.336066 3.899171 7.469114 2.614432 2.077423 34 H 3.495648 2.319897 6.359973 3.368670 2.063826 35 H 4.399730 4.955723 6.961626 2.559264 5.235425 36 H 4.789406 3.899096 5.475270 3.134166 5.219779 37 H 3.804073 4.595067 7.096301 3.870928 5.975616 38 H 5.272240 4.631496 6.426525 0.978406 2.455574 39 H 6.527634 4.507258 4.507611 2.343915 3.877113 40 H 6.968836 2.577511 2.617545 5.860273 5.268626 41 H 8.409835 5.207401 2.604838 4.775310 5.485723 42 H 5.954954 3.522346 6.180257 4.902084 2.135586 43 H 2.456137 6.854870 11.166944 6.235451 6.768519 44 H 8.089483 6.459954 7.224127 4.643392 3.142855 45 H 4.451524 8.728151 12.731431 7.097483 8.019194 46 H 4.933790 7.477013 10.218429 4.014547 6.043664 47 H 6.796960 10.886882 14.595606 8.560258 9.684221 48 H 7.142231 9.933147 12.481501 6.262031 8.143195 6 7 8 9 10 6 N 0.000000 7 N 5.099730 0.000000 8 N 6.974543 2.262354 0.000000 9 N 7.636352 10.680441 12.659127 0.000000 10 C 3.249587 3.008205 4.534702 10.421055 0.000000 11 C 2.506837 4.489406 5.986300 10.084834 1.572217 12 C 3.594062 2.448615 3.626030 10.455457 1.555413 13 C 4.698714 3.475389 4.469348 11.873445 1.542486 14 C 3.052421 5.432296 7.084414 10.153460 2.572114 15 C 1.300082 4.922183 6.533695 8.898483 2.579039 16 C 5.544306 4.372916 4.767547 12.971105 2.584657 17 C 5.536396 3.756408 4.785780 12.278173 2.561102 18 C 1.385034 6.020600 7.787072 6.882859 4.476139 19 C 6.879470 5.302550 5.331144 14.274484 3.879214 20 C 6.873930 4.792014 5.343712 13.637605 3.858980 21 C 6.070762 2.209616 1.328105 12.269765 3.632097 22 C 2.321444 6.533497 8.007833 7.792163 4.860640 23 C 7.429441 5.451058 5.576898 14.553609 4.346008 24 C 2.464365 6.718715 8.614606 5.408806 5.582875 25 C 6.410060 1.326973 1.359044 11.701609 4.164193 26 C 3.757558 7.902437 9.685607 4.843732 6.876437 27 C 2.845019 6.509266 8.585354 4.843697 5.641214 28 C 4.895494 8.752628 10.599952 3.519430 7.976013 29 C 4.232997 7.513155 9.601045 3.518384 6.934767 30 C 5.092920 8.584665 10.567430 2.595978 8.008467 31 C 6.490472 9.711349 11.696755 1.164468 9.327125 32 H 3.335550 5.006221 6.148741 10.970457 2.149453 33 H 2.966834 2.748742 4.170105 9.480689 2.168039 34 H 4.086264 3.319526 3.931774 11.149281 2.198962 35 H 2.834338 5.339950 7.229809 9.380319 2.853348 36 H 4.090250 5.569973 7.053008 11.123283 2.787744 37 H 3.281285 6.432560 8.040797 10.196184 3.519023 38 H 3.804467 1.942509 4.079557 9.743300 1.947860 39 H 5.318994 3.591135 5.001786 11.586536 2.725919 40 H 7.606065 6.139165 5.891831 15.108743 4.740054 41 H 7.619173 5.362310 5.923132 14.053645 4.728898 42 H 6.426879 3.239197 2.155265 12.884697 4.037739 43 H 3.364642 7.400086 8.758668 7.760330 5.882400 44 H 7.112142 2.106079 2.154538 11.850108 5.000775 45 H 4.119297 8.321717 9.949270 5.644115 7.170103 46 H 2.467020 5.765323 7.926664 5.659788 4.859820 47 H 5.860529 9.702323 11.472352 3.503285 8.954765 48 H 4.860754 7.640266 9.788362 3.501436 7.256731 11 12 13 14 15 11 C 0.000000 12 C 2.561735 0.000000 13 C 2.543120 2.545070 0.000000 14 C 1.539923 3.930695 3.090465 0.000000 15 C 1.512715 2.934106 3.901408 2.499318 0.000000 16 C 3.171132 3.120923 1.398621 3.830431 4.512245 17 C 3.596099 3.655490 1.400510 3.661234 4.953594 18 C 3.694791 4.487657 5.952281 4.304551 2.232367 19 C 4.455462 4.425140 2.458314 4.853172 5.852934 20 C 4.771544 4.823346 2.447763 4.714302 6.207155 21 C 4.945586 2.546750 3.673609 6.174821 5.475205 22 C 3.934419 4.642978 6.244377 4.770174 2.452416 23 C 5.093921 5.107448 2.803576 5.201028 6.559881 24 C 4.962476 5.601685 7.087838 5.364607 3.598077 25 C 5.686715 3.498690 4.297380 6.630830 6.184905 26 C 6.196406 6.747149 8.388275 6.639627 4.748688 27 C 5.246307 5.843792 7.100753 5.421832 4.138638 28 C 7.390945 7.872347 9.493204 7.721227 5.998795 29 C 6.611466 7.110566 8.372219 6.697983 5.526955 30 C 7.576709 8.038315 9.493490 7.753549 6.331638 31 C 8.953789 9.359893 10.794025 9.063705 7.744806 32 H 1.093052 2.828803 2.648153 2.153555 2.110578 33 H 2.802407 1.091790 3.480833 4.168982 2.592767 34 H 2.786720 1.089048 2.835005 4.262037 3.163445 35 H 2.176514 4.217737 3.561069 1.090686 2.764325 36 H 2.180771 4.265913 2.718275 1.092631 3.454462 37 H 2.170717 4.725142 4.032030 1.093247 2.722844 38 H 3.239516 2.427000 2.753042 3.809700 3.775950 39 H 3.791963 3.889256 2.135118 3.685850 4.988199 40 H 5.161359 5.108662 3.433521 5.622614 6.487903 41 H 5.657036 5.729558 3.432485 5.425298 7.066814 42 H 5.137655 2.884644 3.973243 6.451099 5.663657 43 H 4.968331 5.527385 7.248703 5.806660 3.511968 44 H 6.535386 4.482703 5.099471 7.349728 7.020611 45 H 6.382373 6.929385 8.657526 6.940397 4.879059 46 H 4.596607 5.241194 6.255946 4.670003 3.733103 47 H 8.329042 8.775767 10.476810 8.692752 6.894313 48 H 7.072994 7.534453 8.617278 7.029886 6.155713 16 17 18 19 20 16 C 0.000000 17 C 2.376133 0.000000 18 C 6.680759 6.871032 0.000000 19 C 1.387766 2.791119 8.042463 0.000000 20 C 2.762658 1.395000 8.206854 2.430581 0.000000 21 C 3.831885 4.345455 6.862565 4.597888 5.039483 22 C 6.704728 7.352921 1.374912 8.057098 8.618092 23 C 2.371160 2.391526 8.696334 1.389545 1.388593 24 C 7.955532 7.851436 1.474241 9.310397 9.222404 25 C 4.978737 4.405275 7.281640 5.663400 5.151077 26 C 9.173475 9.214501 2.517051 10.541764 10.581756 27 C 8.155659 7.632745 2.491404 9.462814 9.008296 28 C 10.370719 10.210936 3.789573 11.732301 11.591960 29 C 9.478622 8.803146 3.773487 10.769174 10.169087 30 C 10.515401 10.034132 4.286913 11.843485 11.412247 31 C 11.862556 11.253404 5.718409 13.176632 12.622422 32 H 2.750594 3.876520 4.322121 3.984565 4.845203 33 H 4.151105 4.512693 3.658942 5.486130 5.770340 34 H 2.899827 4.129176 4.836232 4.175425 5.123126 35 H 4.565092 3.870847 4.129885 5.586280 5.019143 36 H 3.363358 3.041069 5.372103 4.149333 3.880250 37 H 4.544241 4.664547 4.312008 5.509464 5.608886 38 H 4.046563 2.921229 4.972309 5.106601 4.246380 39 H 3.357263 1.083065 6.672778 3.874145 2.149224 40 H 2.155459 3.874054 8.687770 1.082996 3.416590 41 H 3.846383 2.168158 8.978532 3.405844 1.083809 42 H 3.756686 4.827781 7.140852 4.448174 5.398857 43 H 7.626570 8.394300 2.219479 8.967382 9.645868 44 H 5.869146 4.964966 7.982788 6.454184 5.621369 45 H 9.298360 9.606419 2.748912 10.668016 10.947123 46 H 7.394675 6.674611 2.681329 8.657949 8.039336 47 H 11.301417 11.240392 4.663321 12.671300 12.619874 48 H 9.814651 8.882082 4.640253 11.051715 10.216147 21 22 23 24 25 21 C 0.000000 22 C 6.945137 0.000000 23 C 5.127409 8.900505 0.000000 24 C 7.838615 2.544162 9.852053 0.000000 25 C 2.099361 7.726825 5.713454 7.952955 0.000000 26 C 8.897529 3.034225 11.158182 1.407257 9.084330 27 C 7.976414 3.786496 9.813681 1.406680 7.731877 28 C 9.924142 4.420244 12.265469 2.432057 9.894875 29 C 9.104485 4.970460 11.050898 2.432614 8.664414 30 C 10.024599 5.232728 12.224297 2.812829 9.709637 31 C 11.244723 6.640452 13.497196 4.244340 10.777251 32 H 4.990019 4.227244 4.861607 5.705481 6.084006 33 H 3.205177 3.880370 6.150004 4.678491 3.884663 34 H 2.655100 4.680888 5.113777 6.092245 4.152919 35 H 6.454230 4.891027 5.748164 4.940222 6.580612 36 H 6.206750 5.794593 4.341426 6.430203 6.651559 37 H 7.053981 4.628924 5.957368 5.383442 7.645759 38 H 3.699994 5.725086 5.152748 5.654911 3.166984 39 H 4.715525 7.344395 3.376318 7.484399 4.328929 40 H 5.113609 8.551384 2.165309 10.019997 6.414328 41 H 5.816532 9.492096 2.147118 9.898721 5.611818 42 H 1.080733 7.017740 5.210773 8.233549 3.158213 43 H 7.691439 1.079888 9.873682 2.951282 8.540902 44 H 3.144239 8.542092 6.315953 8.511537 1.081208 45 H 9.068829 2.736507 11.401798 2.167606 9.483126 46 H 7.362024 4.054056 8.910995 2.150557 7.009887 47 H 10.783107 5.078072 13.254853 3.414088 10.814372 48 H 9.412787 5.911586 11.202061 3.414920 8.742972 26 27 28 29 30 26 C 0.000000 27 C 2.419272 0.000000 28 C 1.387555 2.794362 0.000000 29 C 2.794852 1.388605 2.431750 0.000000 30 C 2.418709 2.418295 1.406719 1.405444 0.000000 31 C 3.727280 3.727731 2.459420 2.459176 1.431512 32 H 6.829325 6.162765 8.100304 7.544893 8.420697 33 H 5.770383 4.975292 6.869443 6.214394 7.067801 34 H 7.131547 6.538040 8.347110 7.844760 8.669690 35 H 6.275601 4.743545 7.222816 5.933615 7.082691 36 H 7.722221 6.413138 8.788887 7.658707 8.768128 37 H 6.538299 5.595164 7.644983 6.852096 7.788735 38 H 6.988965 5.295686 7.840674 6.370460 7.577546 39 H 8.876957 7.086458 9.765821 8.164373 9.455061 40 H 11.192280 10.281472 12.431800 11.615333 12.633286 41 H 11.283133 9.555273 12.221308 10.638998 11.934681 42 H 9.224431 8.533273 10.331704 9.717783 10.563316 43 H 2.924054 4.329211 4.262409 5.331207 5.310227 44 H 9.640556 8.139453 10.337860 8.948070 10.025520 45 H 1.084391 3.408845 2.132041 3.879136 3.394193 46 H 3.398166 1.083156 3.877474 2.147319 3.402280 47 H 2.148181 3.878734 1.084378 3.414431 2.162349 48 H 3.879362 2.149748 3.414559 1.084514 2.160991 31 32 33 34 35 31 C 0.000000 32 H 9.823867 0.000000 33 H 8.385363 3.254029 0.000000 34 H 10.030166 2.625685 1.778015 0.000000 35 H 8.328210 3.063689 4.292322 4.776165 0.000000 36 H 10.052347 2.500024 4.737018 4.549847 1.775355 37 H 9.103420 2.477815 4.869212 4.902976 1.773604 38 H 8.743594 4.051008 2.622114 3.475066 3.514699 39 H 10.605450 4.339045 4.555682 4.590568 3.578953 40 H 13.993283 4.506548 6.160635 4.656030 6.451747 41 H 13.082486 5.825434 6.624788 6.121871 5.583438 42 H 11.829937 4.954843 3.586747 2.555624 6.886936 43 H 6.647360 5.160385 4.727688 5.470541 5.943827 44 H 10.994393 7.016756 4.781418 5.205524 7.180075 45 H 4.589477 6.860783 5.970360 7.153633 6.735672 46 H 4.603649 5.599413 4.491513 6.032304 3.892700 47 H 2.682205 8.976363 7.754724 9.185513 8.239800 48 H 2.681861 8.073059 6.702921 8.363112 6.151193 36 37 38 39 40 36 H 0.000000 37 H 1.771309 0.000000 38 H 4.018494 4.842863 0.000000 39 H 3.207180 4.745353 2.431994 0.000000 40 H 4.945634 6.147966 6.084651 4.957054 0.000000 41 H 4.554651 6.320029 4.793063 2.499130 4.304690 42 H 6.467284 7.229995 4.529004 5.375735 4.748076 43 H 6.825651 5.583477 6.724882 8.406899 9.393855 44 H 7.342549 8.395608 3.693747 4.724079 7.240401 45 H 8.026795 6.744111 7.515522 9.380292 11.229585 46 H 5.590211 4.990547 4.386484 6.071570 9.529577 47 H 9.771372 8.555387 8.869999 10.822074 13.332601 48 H 7.908143 7.268701 6.452006 8.137070 11.956156 41 42 43 44 45 41 H 0.000000 42 H 6.265384 0.000000 43 H 10.538712 7.692884 0.000000 44 H 5.896845 4.174210 9.357553 0.000000 45 H 11.719337 9.273658 2.261282 10.121920 0.000000 46 H 8.539698 7.983240 4.803251 7.393202 4.302732 47 H 13.270983 11.143324 4.709324 11.264028 2.453462 48 H 10.582729 10.115718 6.352516 8.906857 4.963625 46 47 48 46 H 0.000000 47 H 4.961850 0.000000 48 H 2.478386 4.310787 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690850 0.0621192 0.0589232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4260296497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000019 -0.000039 -0.000139 Rot= 1.000000 -0.000070 0.000001 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2430 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1639 728. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366211 A.U. after 8 cycles NFock= 8 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 0.000009873 -0.000043632 0.000074661 2 9 0.000004904 0.000008516 0.000020829 3 9 0.000052618 0.000006159 0.000008050 4 8 -0.000007291 -0.000107423 0.000015317 5 7 0.000042332 -0.000074662 -0.000065870 6 7 -0.000022983 -0.000011410 -0.000022567 7 7 -0.000080599 -0.000043476 0.000038727 8 7 -0.000090460 0.000013930 0.000001346 9 7 0.000082779 -0.000057988 0.000011121 10 6 0.000073260 0.000066146 -0.000101837 11 6 -0.000005222 -0.000043147 0.000044187 12 6 0.000011871 0.000016276 0.000059599 13 6 -0.000007554 -0.000033352 0.000086917 14 6 0.000004152 0.000013324 0.000000260 15 6 0.000015363 0.000053617 -0.000086539 16 6 -0.000013778 0.000015526 -0.000063885 17 6 -0.000030127 -0.000003945 -0.000028877 18 6 0.000006897 0.000001059 0.000007159 19 6 0.000046765 -0.000003243 0.000033311 20 6 0.000052588 0.000017208 -0.000002241 21 6 0.000013577 0.000104097 -0.000026153 22 6 -0.000013754 0.000003038 -0.000022863 23 6 -0.000100154 -0.000006964 -0.000018887 24 6 -0.000010043 0.000002505 0.000007255 25 6 0.000047741 0.000037349 0.000094031 26 6 -0.000010168 -0.000002650 0.000035295 27 6 0.000015165 -0.000002006 -0.000022318 28 6 0.000031513 -0.000011190 0.000008063 29 6 -0.000011699 0.000003722 -0.000035484 30 6 0.000051093 -0.000058559 0.000041746 31 6 -0.000147772 0.000128076 -0.000038015 32 1 0.000000824 0.000018760 -0.000023342 33 1 -0.000001788 -0.000019472 0.000013791 34 1 -0.000000171 -0.000006206 0.000002036 35 1 0.000005408 0.000004668 -0.000015713 36 1 0.000002532 0.000007139 0.000004432 37 1 -0.000002515 0.000007043 -0.000000061 38 1 0.000006007 0.000022277 -0.000003827 39 1 -0.000003838 -0.000004199 -0.000001490 40 1 -0.000004860 -0.000001968 -0.000002996 41 1 -0.000007022 0.000002940 -0.000003082 42 1 0.000006682 -0.000011108 -0.000016685 43 1 -0.000012107 -0.000014883 -0.000002712 44 1 -0.000003122 -0.000007754 0.000013674 45 1 0.000007054 0.000015539 -0.000019057 46 1 0.000001927 0.000003337 0.000004947 47 1 -0.000005442 -0.000003222 -0.000005546 48 1 -0.000000457 0.000000209 0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147772 RMS 0.000038786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134673 RMS 0.000025210 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= -7.44D-07 DEPred=-8.81D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 1.53D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00207 0.00246 0.00350 0.00624 0.00708 Eigenvalues --- 0.00939 0.01061 0.01169 0.01459 0.01482 Eigenvalues --- 0.01581 0.01649 0.01697 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02102 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02195 0.02214 0.02227 Eigenvalues --- 0.02239 0.02253 0.02336 0.02436 0.02446 Eigenvalues --- 0.02711 0.02917 0.03733 0.04044 0.04775 Eigenvalues --- 0.04913 0.05243 0.05507 0.05616 0.05670 Eigenvalues --- 0.05803 0.06666 0.07921 0.09360 0.12859 Eigenvalues --- 0.14718 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16028 0.16059 0.16129 0.17055 Eigenvalues --- 0.17348 0.18804 0.19005 0.21893 0.22274 Eigenvalues --- 0.22566 0.23027 0.23220 0.23598 0.24062 Eigenvalues --- 0.24087 0.24586 0.24785 0.24864 0.24955 Eigenvalues --- 0.25000 0.25003 0.25022 0.25087 0.25547 Eigenvalues --- 0.26337 0.26764 0.27558 0.28472 0.29325 Eigenvalues --- 0.30815 0.31753 0.32416 0.33298 0.34419 Eigenvalues --- 0.34520 0.34606 0.34651 0.34846 0.35083 Eigenvalues --- 0.35229 0.35425 0.35430 0.35448 0.35539 Eigenvalues --- 0.35576 0.35618 0.35647 0.35876 0.36017 Eigenvalues --- 0.36276 0.39020 0.40637 0.41117 0.41773 Eigenvalues --- 0.42394 0.42867 0.43321 0.44752 0.45067 Eigenvalues --- 0.46060 0.46109 0.46491 0.46799 0.46953 Eigenvalues --- 0.47132 0.47519 0.47790 0.48366 0.50940 Eigenvalues --- 0.51862 0.52172 0.53739 0.54844 0.59797 Eigenvalues --- 0.61601 0.64583 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.96755045D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93211 0.74511 -0.42862 -0.24393 -0.03838 RFO-DIIS coefs: 0.04821 -0.01714 0.00264 Iteration 1 RMS(Cart)= 0.00196811 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33776 0.00006 -0.00034 0.00027 -0.00007 3.33770 R2 3.25783 -0.00001 0.00009 -0.00004 0.00005 3.25788 R3 2.57284 0.00002 -0.00005 0.00006 0.00001 2.57286 R4 2.54989 -0.00005 0.00006 -0.00012 -0.00006 2.54983 R5 2.67596 -0.00004 0.00019 -0.00020 -0.00001 2.67595 R6 1.84892 0.00002 0.00007 -0.00003 0.00004 1.84896 R7 2.57557 -0.00007 0.00030 -0.00033 -0.00003 2.57554 R8 2.75623 0.00005 0.00021 -0.00015 0.00006 2.75629 R9 2.54538 0.00007 -0.00022 0.00025 0.00003 2.54540 R10 2.45680 -0.00002 0.00004 -0.00004 0.00000 2.45680 R11 2.61734 0.00001 -0.00006 0.00002 -0.00004 2.61730 R12 2.50762 0.00003 -0.00004 0.00005 0.00001 2.50763 R13 2.50976 -0.00002 0.00020 -0.00024 -0.00004 2.50971 R14 2.56822 -0.00002 -0.00009 0.00004 -0.00004 2.56818 R15 2.20053 0.00005 -0.00005 0.00005 -0.00001 2.20052 R16 2.97106 -0.00002 0.00023 -0.00018 0.00005 2.97111 R17 2.93930 0.00007 -0.00001 0.00003 0.00002 2.93932 R18 2.91488 0.00000 -0.00025 0.00033 0.00008 2.91496 R19 2.91003 -0.00002 0.00003 0.00000 0.00003 2.91007 R20 2.85862 -0.00003 0.00018 -0.00015 0.00003 2.85865 R21 2.06557 -0.00002 0.00007 -0.00008 -0.00001 2.06556 R22 2.06318 -0.00000 -0.00001 0.00002 0.00001 2.06320 R23 2.05800 0.00000 0.00009 -0.00010 -0.00000 2.05800 R24 2.64301 -0.00004 0.00003 0.00002 0.00005 2.64306 R25 2.64658 0.00003 -0.00015 0.00013 -0.00003 2.64656 R26 2.06110 0.00001 -0.00008 0.00006 -0.00002 2.06108 R27 2.06477 -0.00001 0.00004 -0.00005 -0.00001 2.06476 R28 2.06594 -0.00001 0.00002 -0.00003 -0.00001 2.06593 R29 2.62250 -0.00002 0.00000 -0.00006 -0.00005 2.62245 R30 2.63617 -0.00002 0.00008 -0.00007 0.00001 2.63618 R31 2.04670 -0.00000 0.00003 -0.00002 0.00000 2.04670 R32 2.59821 0.00000 -0.00000 0.00001 0.00001 2.59821 R33 2.78591 0.00000 0.00002 0.00003 0.00006 2.78597 R34 2.62586 0.00003 0.00001 0.00005 0.00006 2.62592 R35 2.04657 0.00000 -0.00001 0.00001 0.00001 2.04657 R36 2.62406 0.00002 -0.00007 0.00004 -0.00002 2.62404 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04229 -0.00002 0.00008 -0.00008 0.00000 2.04229 R39 2.04069 -0.00001 0.00001 -0.00001 -0.00000 2.04069 R40 2.65933 0.00002 -0.00006 0.00006 0.00000 2.65933 R41 2.65824 0.00002 -0.00004 0.00010 0.00006 2.65830 R42 2.04319 -0.00001 0.00008 -0.00009 -0.00000 2.04318 R43 2.62210 0.00001 -0.00004 0.00000 -0.00004 2.62206 R44 2.04920 -0.00002 0.00008 -0.00007 0.00001 2.04921 R45 2.62408 -0.00001 0.00003 -0.00007 -0.00003 2.62405 R46 2.04687 -0.00000 0.00001 -0.00004 -0.00003 2.04684 R47 2.65831 0.00001 -0.00003 0.00007 0.00004 2.65835 R48 2.04918 -0.00001 0.00003 -0.00001 0.00001 2.04919 R49 2.65591 0.00001 -0.00006 0.00005 -0.00001 2.65590 R50 2.04943 -0.00000 0.00002 0.00000 0.00002 2.04946 R51 2.70516 -0.00003 0.00008 -0.00010 -0.00002 2.70515 A1 1.55808 -0.00003 0.00020 -0.00019 0.00001 1.55809 A2 1.87563 0.00002 0.00019 -0.00030 -0.00011 1.87551 A3 2.10106 0.00009 0.00044 -0.00021 0.00023 2.10129 A4 1.90678 -0.00007 -0.00021 0.00019 -0.00003 1.90675 A5 2.27516 -0.00002 -0.00020 0.00003 -0.00017 2.27498 A6 1.96252 -0.00002 0.00015 -0.00012 0.00003 1.96255 A7 1.79283 0.00002 0.00068 -0.00065 0.00002 1.79285 A8 1.79326 -0.00007 0.00080 -0.00077 0.00003 1.79328 A9 1.87064 -0.00005 0.00026 -0.00033 -0.00007 1.87057 A10 1.90365 0.00008 0.00020 -0.00010 0.00010 1.90375 A11 1.93040 0.00000 -0.00017 0.00026 0.00009 1.93049 A12 1.91954 -0.00002 0.00039 -0.00039 -0.00000 1.91954 A13 1.91054 0.00002 -0.00020 0.00013 -0.00007 1.91047 A14 1.92823 -0.00004 -0.00045 0.00040 -0.00005 1.92818 A15 1.94557 -0.00001 -0.00006 0.00003 -0.00003 1.94554 A16 1.97970 -0.00000 0.00045 -0.00043 0.00002 1.97973 A17 1.85191 -0.00000 0.00009 -0.00010 -0.00001 1.85190 A18 1.91837 -0.00000 0.00008 -0.00006 0.00001 1.91839 A19 1.89478 0.00001 -0.00029 0.00033 0.00005 1.89482 A20 1.86896 0.00001 -0.00032 0.00028 -0.00004 1.86892 A21 1.95448 0.00010 0.00028 -0.00019 0.00009 1.95457 A22 1.88898 -0.00000 0.00005 0.00009 0.00014 1.88912 A23 1.87317 -0.00005 -0.00028 0.00008 -0.00020 1.87298 A24 1.89722 -0.00003 0.00015 -0.00005 0.00010 1.89732 A25 1.94238 -0.00003 -0.00028 0.00013 -0.00015 1.94223 A26 1.90646 0.00001 0.00009 -0.00007 0.00002 1.90648 A27 2.14540 0.00001 -0.00037 0.00031 -0.00006 2.14533 A28 2.11004 -0.00000 0.00021 -0.00015 0.00005 2.11010 A29 2.02773 -0.00001 0.00017 -0.00016 0.00001 2.02775 A30 1.92854 0.00001 -0.00019 0.00015 -0.00004 1.92851 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91793 -0.00001 0.00010 -0.00011 -0.00001 1.91792 A33 1.89907 0.00000 0.00001 0.00001 0.00002 1.89910 A34 1.89553 0.00000 0.00003 0.00001 0.00004 1.89558 A35 1.88947 0.00001 0.00001 -0.00001 0.00000 1.88947 A36 1.97866 0.00002 -0.00016 0.00016 -0.00001 1.97865 A37 2.10673 -0.00002 0.00016 -0.00008 0.00009 2.10682 A38 2.19716 0.00000 -0.00002 -0.00006 -0.00008 2.19708 A39 2.08125 -0.00001 -0.00010 0.00010 0.00001 2.08126 A40 2.04066 -0.00001 0.00021 -0.00020 0.00001 2.04067 A41 2.16127 0.00002 -0.00011 0.00010 -0.00001 2.16126 A42 2.13337 0.00000 -0.00009 0.00009 -0.00000 2.13337 A43 2.05950 0.00000 -0.00000 -0.00004 -0.00004 2.05947 A44 2.09029 -0.00001 0.00009 -0.00005 0.00004 2.09033 A45 1.99869 0.00000 0.00000 -0.00001 -0.00001 1.99868 A46 2.07737 -0.00001 -0.00000 0.00003 0.00002 2.07740 A47 2.20712 0.00001 0.00001 -0.00002 -0.00001 2.20710 A48 2.04633 0.00000 -0.00002 0.00003 0.00001 2.04634 A49 2.11149 0.00000 0.00001 0.00003 0.00005 2.11154 A50 2.12536 -0.00001 0.00001 -0.00006 -0.00006 2.12530 A51 2.06721 0.00000 -0.00002 0.00002 0.00000 2.06722 A52 2.12069 0.00000 -0.00001 0.00004 0.00002 2.12071 A53 2.09528 -0.00001 0.00004 -0.00006 -0.00003 2.09525 A54 1.92901 0.00008 -0.00034 0.00034 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-3.13972 0.00000 -0.00001 0.00021 0.00019 -3.13953 D26 0.00649 -0.00002 -0.00005 -0.00036 -0.00041 0.00608 D27 3.14122 -0.00001 0.00004 0.00004 0.00009 3.14131 D28 -0.00852 0.00004 0.00041 0.00004 0.00044 -0.00808 D29 3.13819 -0.00000 -0.00017 0.00012 -0.00005 3.13814 D30 -0.92790 0.00002 -0.00023 0.00004 -0.00019 -0.92809 D31 1.24864 0.00002 0.00017 -0.00035 -0.00018 1.24846 D32 -2.98759 0.00002 0.00009 -0.00031 -0.00022 -2.98781 D33 -2.99516 -0.00003 -0.00083 0.00057 -0.00027 -2.99543 D34 -0.81863 -0.00004 -0.00043 0.00017 -0.00026 -0.81889 D35 1.22833 -0.00003 -0.00051 0.00021 -0.00030 1.22803 D36 1.16643 0.00001 -0.00040 0.00023 -0.00016 1.16627 D37 -2.94022 0.00000 0.00001 -0.00016 -0.00015 -2.94037 D38 -0.89326 0.00001 -0.00008 -0.00012 -0.00019 -0.89346 D39 1.14664 0.00005 -0.00003 0.00055 0.00053 1.14717 D40 -0.93951 0.00001 -0.00036 0.00059 0.00023 -0.93928 D41 -3.03987 0.00003 -0.00038 0.00062 0.00024 -3.03963 D42 -3.08972 0.00003 0.00063 -0.00013 0.00050 -3.08922 D43 1.10731 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0.00028 1.05718 D62 -1.02951 -0.00000 0.00042 -0.00013 0.00030 -1.02921 D63 1.96112 0.00001 -0.00026 0.00001 -0.00025 1.96087 D64 -1.22138 0.00000 -0.00103 0.00069 -0.00033 -1.22171 D65 -2.13092 -0.00000 0.00006 -0.00032 -0.00026 -2.13119 D66 0.96976 -0.00001 -0.00071 0.00036 -0.00035 0.96941 D67 -0.07586 0.00001 -0.00042 0.00020 -0.00022 -0.07609 D68 3.02482 0.00000 -0.00119 0.00088 -0.00031 3.02451 D69 -0.00143 0.00001 0.00002 -0.00011 -0.00009 -0.00153 D70 3.14111 -0.00000 -0.00020 0.00011 -0.00009 3.14101 D71 3.13603 0.00001 0.00033 -0.00034 -0.00001 3.13602 D72 -0.00462 0.00000 0.00011 -0.00011 -0.00001 -0.00463 D73 -3.14147 0.00000 0.00007 0.00001 0.00009 -3.14139 D74 0.00759 0.00000 0.00016 -0.00008 0.00009 0.00768 D75 0.00416 -0.00000 -0.00023 0.00023 0.00000 0.00417 D76 -3.12996 0.00000 -0.00014 0.00014 0.00001 -3.12995 D77 -3.13883 -0.00001 -0.00015 0.00015 0.00000 -3.13883 D78 0.00289 -0.00001 -0.00016 0.00015 -0.00001 0.00288 D79 0.00183 -0.00000 0.00007 -0.00007 -0.00000 0.00183 D80 -3.13963 0.00000 0.00006 -0.00007 -0.00002 -3.13964 D81 -0.00105 0.00000 0.00018 -0.00017 0.00001 -0.00104 D82 -3.14131 0.00000 0.00003 -0.00003 -0.00001 -3.14132 D83 3.13295 -0.00000 0.00008 -0.00008 0.00001 3.13296 D84 -0.00732 -0.00000 -0.00007 0.00006 -0.00001 -0.00732 D85 0.00033 0.00000 -0.00054 0.00063 0.00009 0.00042 D86 -3.13590 -0.00001 -0.00055 0.00023 -0.00033 -3.13622 D87 3.13855 0.00001 0.00011 0.00008 0.00019 3.13874 D88 0.00232 -0.00001 0.00010 -0.00032 -0.00022 0.00210 D89 -3.05901 -0.00002 -0.00134 -0.00109 -0.00243 -3.06143 D90 0.08323 -0.00002 -0.00120 -0.00123 -0.00243 0.08079 D91 0.08610 -0.00002 -0.00202 -0.00052 -0.00254 0.08356 D92 -3.05485 -0.00002 -0.00188 -0.00066 -0.00255 -3.05739 D93 -3.14129 -0.00000 0.00019 -0.00020 -0.00001 -3.14130 D94 0.00164 -0.00000 -0.00013 0.00014 0.00001 0.00165 D95 0.00017 -0.00000 0.00020 -0.00020 0.00000 0.00018 D96 -3.14009 -0.00000 -0.00012 0.00015 0.00003 -3.14006 D97 3.14093 0.00000 -0.00031 0.00032 0.00001 3.14094 D98 -0.00201 0.00000 0.00001 -0.00003 -0.00002 -0.00203 D99 -0.00197 0.00000 -0.00016 0.00018 0.00002 -0.00195 D100 3.13828 -0.00000 0.00016 -0.00016 -0.00000 3.13827 D101 -3.13723 -0.00000 -0.00002 -0.00014 -0.00017 -3.13740 D102 0.01046 -0.00001 -0.00012 -0.00022 -0.00033 0.01013 D103 0.00373 -0.00000 -0.00016 -0.00000 -0.00016 0.00357 D104 -3.13177 -0.00000 -0.00025 -0.00007 -0.00033 -3.13209 D105 3.13818 0.00000 0.00001 0.00013 0.00013 3.13831 D106 -0.00148 0.00000 0.00000 0.00010 0.00010 -0.00138 D107 -0.00279 0.00000 0.00014 -0.00001 0.00012 -0.00267 D108 3.14073 0.00000 0.00013 -0.00004 0.00009 3.14082 D109 -0.00219 0.00000 0.00008 0.00004 0.00012 -0.00207 D110 -3.14074 -0.00000 -0.00001 -0.00000 -0.00002 -3.14075 D111 3.13341 0.00001 0.00018 0.00011 0.00028 3.13369 D112 -0.00514 0.00000 0.00008 0.00007 0.00015 -0.00499 D113 0.00033 -0.00000 -0.00004 -0.00001 -0.00005 0.00028 D114 -3.14012 0.00000 -0.00003 -0.00001 -0.00003 -3.14016 D115 3.13997 -0.00000 -0.00004 0.00002 -0.00002 3.13996 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00048 D117 -0.00034 -0.00000 0.00002 -0.00006 -0.00004 -0.00038 D118 -3.14093 -0.00001 -0.00007 -0.00004 -0.00011 -3.14104 D119 3.13821 -0.00000 0.00011 -0.00002 0.00009 3.13831 D120 -0.00237 -0.00000 0.00003 -0.00000 0.00003 -0.00235 D121 0.00126 0.00000 -0.00004 0.00004 0.00001 0.00127 D122 -3.14134 0.00001 0.00005 0.00002 0.00007 -3.14126 D123 -3.14146 0.00000 -0.00005 0.00004 -0.00001 -3.14147 D124 -0.00088 0.00000 0.00004 0.00002 0.00006 -0.00082 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010927 0.000006 NO RMS Displacement 0.001968 0.000004 NO Predicted change in Energy=-7.798269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764562 -1.772410 2.577293 2 9 0 -3.577941 -1.135806 1.745207 3 9 0 -7.048877 -1.132088 -1.419368 4 8 0 -0.881639 0.270168 -1.280235 5 7 0 -2.122029 2.066186 0.705663 6 7 0 1.551495 -1.021167 0.243253 7 7 0 -1.798960 2.768693 -0.416682 8 7 0 -3.447529 3.819840 0.721485 9 7 0 8.666499 1.001935 -1.655298 10 6 0 -1.573485 -0.218611 -0.145491 11 6 0 -0.893152 -1.575530 0.264223 12 6 0 -1.443371 0.812035 1.012169 13 6 0 -3.058175 -0.468788 -0.480909 14 6 0 -0.817518 -2.550027 -0.925756 15 6 0 0.479848 -1.399837 0.874440 16 6 0 -3.987459 -0.910571 0.466441 17 6 0 -3.546985 -0.264261 -1.777298 18 6 0 2.666216 -0.991081 1.064689 19 6 0 -5.326854 -1.140975 0.185811 20 6 0 -4.883878 -0.481543 -2.111294 21 6 0 -3.105122 2.709415 1.364537 22 6 0 2.426802 -1.367211 2.365304 23 6 0 -5.751417 -0.916464 -1.118129 24 6 0 3.961052 -0.571488 0.498280 25 6 0 -2.625296 3.805459 -0.360488 26 6 0 5.147105 -0.610686 1.254665 27 6 0 4.025749 -0.117409 -0.831558 28 6 0 6.356567 -0.207305 0.707183 29 6 0 5.230535 0.287815 -1.390536 30 6 0 6.407404 0.246515 -0.623373 31 6 0 7.652835 0.663132 -1.193048 32 1 0 -1.532719 -2.015137 1.033931 33 1 0 -0.384970 1.026599 1.172706 34 1 0 -1.875282 0.426852 1.934726 35 1 0 -0.168134 -2.150638 -1.705733 36 1 0 -1.810425 -2.722308 -1.347997 37 1 0 -0.414711 -3.510883 -0.594578 38 1 0 -1.072363 1.227243 -1.350593 39 1 0 -2.849980 0.067345 -2.537069 40 1 0 -6.007345 -1.481553 0.956414 41 1 0 -5.249553 -0.319730 -3.118644 42 1 0 -3.527110 2.343646 2.289806 43 1 0 3.116289 -1.424222 3.194468 44 1 0 -2.626806 4.571732 -1.123267 45 1 0 5.131887 -0.964006 2.279772 46 1 0 3.116154 -0.085749 -1.418783 47 1 0 7.263135 -0.243404 1.301086 48 1 0 5.266551 0.637094 -2.416647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467098 0.000000 3 F 8.799610 4.697014 0.000000 4 O 4.665043 4.289534 6.326176 0.000000 5 N 5.154632 3.667844 6.246482 2.950939 0.000000 6 N 2.575145 5.346038 8.760308 3.147809 4.820825 7 N 6.013082 4.804545 6.616880 2.798184 1.362919 8 N 7.242858 5.061960 6.486489 4.815687 2.198295 9 N 9.383625 12.886414 15.861360 9.583480 11.095003 10 C 3.910793 2.904105 5.695359 1.416051 2.499132 11 C 2.852555 3.097541 6.397192 2.406675 3.868734 12 C 3.742183 2.981245 6.411995 2.421627 1.458567 13 C 5.066098 2.381315 4.152875 2.433574 2.951342 14 C 3.921609 4.093165 6.409683 2.843108 5.066824 15 C 1.766234 4.158557 7.874956 3.047160 4.337230 16 C 5.270689 1.361498 3.602447 3.753816 3.521099 17 C 6.310817 3.628855 3.625532 2.763468 3.691420 18 C 2.552398 6.282798 10.028631 4.435842 5.692370 19 C 6.574438 2.343168 2.354154 4.888819 4.563664 20 C 7.453460 4.123849 2.364147 4.156157 4.696166 21 C 6.044169 3.892838 6.169317 4.229494 1.346970 22 C 1.723998 6.041110 10.206249 5.188135 5.935865 23 C 7.539679 3.601500 1.349311 5.014889 5.039333 24 C 3.997757 7.662226 11.189735 5.227156 6.633567 25 C 7.157815 5.455051 6.713320 4.047784 2.101197 26 C 4.722884 8.754588 12.496571 6.599044 7.765782 27 C 4.999464 8.092771 11.136536 4.943074 6.702709 28 C 6.100606 10.031653 13.604535 7.521266 8.778118 29 C 6.319265 9.457739 12.361266 6.113195 7.849640 30 C 6.794261 10.355100 13.550116 7.318618 8.822061 31 C 8.221658 11.747334 14.812642 8.543961 10.055926 32 H 2.778198 2.337107 6.101347 3.316909 4.136694 33 H 3.335977 3.898566 7.469031 2.614534 2.077557 34 H 3.495486 2.318807 6.359742 3.368656 2.063709 35 H 4.399692 4.956375 6.961614 2.559383 5.235852 36 H 4.789652 3.899874 5.474968 3.134030 5.219607 37 H 3.804437 4.595825 7.095851 3.870980 5.975722 38 H 5.272618 4.630972 6.425721 0.978427 2.456382 39 H 6.527351 4.507259 4.507619 2.344170 3.878220 40 H 6.969258 2.577544 2.617490 5.860374 5.267353 41 H 8.409729 5.207428 2.604809 4.775604 5.486285 42 H 5.953404 3.522181 6.183975 4.903369 2.135591 43 H 2.456168 6.855382 11.167068 6.235170 6.768831 44 H 8.089725 6.458234 7.223292 4.644750 3.142856 45 H 4.451468 8.727908 12.731178 7.096431 8.017430 46 H 4.933906 7.478259 10.218741 4.015995 6.048360 47 H 6.796913 10.886807 14.595353 8.559458 9.683494 48 H 7.142342 9.934246 12.481760 6.263091 8.147530 6 7 8 9 10 6 N 0.000000 7 N 5.101382 0.000000 8 N 6.975263 2.262325 0.000000 9 N 7.636800 10.685571 12.662517 0.000000 10 C 3.249726 3.008051 4.535722 10.422405 0.000000 11 C 2.506802 4.489587 5.986981 10.085376 1.572242 12 C 3.594590 2.448789 3.626022 10.457576 1.555422 13 C 4.698785 3.474339 4.470982 11.874771 1.542529 14 C 3.052248 5.432418 7.085588 10.153582 2.572120 15 C 1.300083 4.923069 6.533966 8.898839 2.579095 16 C 5.544552 4.371089 4.767951 12.972359 2.584674 17 C 5.536247 3.755753 4.788913 12.279549 2.561168 18 C 1.385014 6.022305 7.787209 6.882865 4.476194 19 C 6.879632 5.300429 5.331838 14.275702 3.879213 20 C 6.873799 4.790873 5.346927 13.638964 3.859043 21 C 6.071128 2.209596 1.328082 12.272161 3.633102 22 C 2.321424 6.534693 8.007210 7.791784 4.860625 23 C 7.429458 5.449250 5.578947 14.554899 4.346048 24 C 2.464390 6.720990 8.615141 5.408769 5.583016 25 C 6.411428 1.326979 1.359022 11.706447 4.164814 26 C 3.757641 7.903254 9.684089 4.842991 6.876081 27 C 2.844984 6.513750 8.588582 4.844382 5.642017 28 C 4.895541 8.753985 10.598981 3.518431 7.975770 29 C 4.232971 7.517775 9.604406 3.519362 6.935510 30 C 5.092928 8.587695 10.568679 2.595966 8.008702 31 C 6.490469 9.714554 11.698219 1.164464 9.327370 32 H 3.335494 5.006015 6.149070 10.970812 2.149465 33 H 2.967680 2.749620 4.169539 9.483000 2.168124 34 H 4.086641 3.319512 3.931447 11.151149 2.198864 35 H 2.833968 5.340512 7.231350 9.380405 2.853436 36 H 4.090044 5.569432 7.054258 11.123414 2.787590 37 H 3.281251 6.432796 8.041735 10.196029 3.519018 38 H 3.805302 1.943245 4.081234 9.746232 1.947791 39 H 5.318649 3.591374 5.005642 11.587936 2.725960 40 H 7.606353 6.136814 5.891741 15.109944 4.740076 41 H 7.618964 5.361488 5.927050 14.055059 4.728989 42 H 6.426708 3.239174 2.155252 12.885967 4.038872 43 H 3.364625 7.401393 8.757827 7.759593 5.882415 44 H 7.113796 2.106072 2.154539 11.856021 5.001292 45 H 4.119452 8.321091 9.945844 5.642976 7.169347 46 H 2.466886 5.771515 7.931979 5.660859 4.861238 47 H 5.860611 9.702836 11.470145 3.501500 8.954276 48 H 4.860714 7.646242 9.793515 3.503199 7.257856 11 12 13 14 15 11 C 0.000000 12 C 2.561763 0.000000 13 C 2.543112 2.545070 0.000000 14 C 1.539940 3.930738 3.090305 0.000000 15 C 1.512733 2.934300 3.901464 2.499360 0.000000 16 C 3.171403 3.120509 1.398647 3.830738 4.512502 17 C 3.595840 3.655781 1.400497 3.660580 4.953446 18 C 3.694784 4.488060 5.952336 4.304484 2.232371 19 C 4.455636 4.424767 2.458304 4.853362 5.853119 20 C 4.771350 4.823531 2.447756 4.713747 6.207046 21 C 4.946135 2.546690 3.675439 6.175783 5.475231 22 C 3.934468 4.643094 6.244443 4.770298 2.452422 23 C 5.093918 5.107361 2.803572 5.200855 6.559927 24 C 4.962478 5.602321 7.087941 5.364441 3.598117 25 C 5.687322 3.498817 4.297799 6.631726 6.185634 26 C 6.196500 6.746652 8.388025 6.640181 4.748750 27 C 5.246184 5.845892 7.101295 5.420677 4.138655 28 C 7.390987 7.872172 9.493013 7.721550 5.998828 29 C 6.611341 7.112581 8.372728 6.696888 5.526963 30 C 7.576661 8.039245 9.493636 7.753165 6.331654 31 C 8.953723 9.360882 10.794170 9.063262 7.744811 32 H 1.093046 2.828667 2.648197 2.153600 2.110558 33 H 2.802618 1.091797 3.480898 4.169280 2.593158 34 H 2.786519 1.089047 2.834907 4.261811 3.163485 35 H 2.176495 4.217896 3.561060 1.090676 2.764213 36 H 2.180767 4.265758 2.717917 1.092626 3.454490 37 H 2.170723 4.725187 4.031769 1.093241 2.723006 38 H 3.239643 2.427486 2.752512 3.809620 3.776464 39 H 3.791497 3.889756 2.135082 3.684816 4.987862 40 H 5.161678 5.108181 3.433540 5.623033 6.488225 41 H 5.656770 5.729880 3.432492 5.424566 7.066638 42 H 5.138158 2.884469 3.975746 6.452114 5.663271 43 H 4.968384 5.527546 7.248810 5.806764 3.511972 44 H 6.536016 4.482848 5.099563 7.350645 7.021522 45 H 6.382594 6.927853 8.657004 6.941635 4.879178 46 H 4.596356 5.244502 6.256888 4.667924 3.733069 47 H 8.329146 8.775002 10.476438 8.693462 6.894371 48 H 7.072815 7.537269 8.618069 7.028257 6.155718 16 17 18 19 20 16 C 0.000000 17 C 2.376152 0.000000 18 C 6.681001 6.870883 0.000000 19 C 1.387738 2.791121 8.042640 0.000000 20 C 2.762671 1.395008 8.206730 2.430591 0.000000 21 C 3.832674 4.348462 6.862355 4.599021 5.042577 22 C 6.704994 7.352808 1.374915 8.057329 8.618027 23 C 2.371170 2.391525 8.696367 1.389575 1.388581 24 C 7.955804 7.851323 1.474272 9.310594 9.222297 25 C 4.977975 4.406754 7.282721 5.662514 5.152174 26 C 9.173412 9.214121 2.517062 10.541702 10.581445 27 C 8.156311 7.632974 2.491463 9.463293 9.008427 28 C 10.370700 10.210595 3.789566 11.732259 11.591662 29 C 9.479236 8.803365 3.773518 10.769623 10.169206 30 C 10.515689 10.034057 4.286920 11.843678 11.412143 31 C 11.862837 11.253328 5.718406 13.176812 12.622307 32 H 2.750974 3.876318 4.322117 3.984837 4.845061 33 H 4.150827 4.513002 3.659568 5.485851 5.770556 34 H 2.899285 4.129328 4.836600 4.174941 5.123193 35 H 4.565452 3.870424 4.129570 5.586569 5.018825 36 H 3.363638 3.040055 5.372012 4.149513 3.879403 37 H 4.544438 4.663745 4.312154 5.509503 5.608100 38 H 4.045942 2.920688 4.973080 5.105849 4.245734 39 H 3.357268 1.083065 6.672432 3.874148 2.149256 40 H 2.155465 3.874061 8.688092 1.083000 3.416582 41 H 3.846402 2.168184 8.978328 3.405854 1.083815 42 H 3.758525 4.831451 7.139931 4.450670 5.402981 43 H 7.626874 8.394235 2.219489 8.967659 9.645850 44 H 5.868065 4.966016 7.984242 6.452826 5.621935 45 H 9.298037 9.605847 2.748944 10.667767 10.946679 46 H 7.395655 6.675164 2.681362 8.658672 8.039697 47 H 11.301222 11.239911 4.663322 12.671121 12.619468 48 H 9.815506 8.882546 4.640301 11.052355 10.216447 21 22 23 24 25 21 C 0.000000 22 C 6.944249 0.000000 23 C 5.129669 8.900604 0.000000 24 C 7.838720 2.544185 9.852098 0.000000 25 C 2.099347 7.727235 5.713423 7.954567 0.000000 26 C 8.895751 3.034122 11.158021 1.407258 9.084123 27 C 7.978915 3.786629 9.813948 1.406714 7.736097 28 C 9.922849 4.420158 12.265315 2.432028 9.895255 29 C 9.107016 4.970549 11.051143 2.432615 8.668846 30 C 10.025258 5.232732 12.224329 2.812805 9.712098 31 C 11.245539 6.640451 13.497211 4.244307 10.779952 32 H 4.990304 4.227313 4.861672 5.705486 6.084198 33 H 3.204355 3.880552 6.149973 4.679385 3.884817 34 H 2.654753 4.681024 5.113594 6.092853 4.152772 35 H 6.455430 4.890888 5.748175 4.939794 6.581977 36 H 6.207874 5.794738 4.341121 6.429985 6.652137 37 H 7.054682 4.629301 5.956974 5.383464 7.646590 38 H 3.701468 5.725665 5.151996 5.655885 3.168454 39 H 4.718915 7.344089 3.376330 7.484091 4.331452 40 H 5.114066 8.551776 2.165307 10.020331 6.412876 41 H 5.820070 9.491961 2.147095 9.898524 5.613495 42 H 1.080733 7.016070 5.214392 8.232870 3.158200 43 H 7.690354 1.079886 9.873830 2.951306 8.541257 44 H 3.144230 8.542841 6.315339 8.513636 1.081207 45 H 9.065318 2.736307 11.401504 2.167634 9.481175 46 H 7.366415 4.054215 8.911469 2.150564 7.016105 47 H 10.780720 5.077954 13.254591 3.414072 10.813658 48 H 9.416834 5.911723 11.202469 3.414937 8.749147 26 27 28 29 30 26 C 0.000000 27 C 2.419316 0.000000 28 C 1.387535 2.794373 0.000000 29 C 2.794880 1.388586 2.431772 0.000000 30 C 2.418713 2.418277 1.406739 1.405441 0.000000 31 C 3.727278 3.727690 2.459441 2.459147 1.431503 32 H 6.829441 6.162628 8.100362 7.544749 8.420646 33 H 5.769859 4.977978 6.869320 6.216905 7.069000 34 H 7.131121 6.539932 8.346997 7.846612 8.670598 35 H 6.275920 4.742031 7.222910 5.932203 7.082058 36 H 7.722695 6.411952 8.789128 7.657530 8.767650 37 H 6.539468 5.593702 7.645810 6.850727 7.788460 38 H 6.989073 5.297946 7.841006 6.372648 7.578759 39 H 8.876393 7.086505 9.765302 8.164427 9.454813 40 H 11.192368 10.282057 12.431900 11.615884 12.633603 41 H 11.282774 9.555256 12.220950 10.638971 11.934473 42 H 9.221801 8.534951 10.329527 9.719450 10.563103 43 H 2.923848 4.329406 4.262262 5.331357 5.310245 44 H 9.640836 8.144300 10.338797 8.953278 10.028676 45 H 1.084394 3.408907 2.132012 3.879169 3.394194 46 H 3.398183 1.083143 3.877472 2.147314 3.402264 47 H 2.148170 3.878752 1.084384 3.414452 2.162369 48 H 3.879402 2.149738 3.414595 1.084526 2.161002 31 32 33 34 35 31 C 0.000000 32 H 9.823796 0.000000 33 H 8.386609 3.254035 0.000000 34 H 10.031142 2.625279 1.778033 0.000000 35 H 8.327527 3.063692 4.292699 4.776060 0.000000 36 H 10.051791 2.500158 4.737106 4.549471 1.775359 37 H 9.103069 2.477749 4.869591 4.902693 1.773620 38 H 8.744834 4.051038 2.622938 3.475431 3.514803 39 H 10.605210 4.338657 4.556190 4.590885 3.578110 40 H 13.993583 4.506994 6.160252 4.655432 6.452215 41 H 13.082261 5.825215 6.625138 6.122061 5.582953 42 H 11.829860 4.955180 3.585467 2.555136 6.888081 43 H 6.647375 5.160463 4.727881 5.470759 5.943658 44 H 10.997866 7.016934 4.781766 5.205395 7.181545 45 H 4.589471 6.861048 5.968569 7.152200 6.736658 46 H 4.603614 5.599139 4.495664 6.035164 3.890071 47 H 2.682234 8.976495 7.753896 9.184847 8.240283 48 H 2.681832 8.072849 6.706329 8.365669 6.149199 36 37 38 39 40 36 H 0.000000 37 H 1.771301 0.000000 38 H 4.017922 4.842923 0.000000 39 H 3.205734 4.744209 2.431668 0.000000 40 H 4.946102 6.148277 6.083905 4.957061 0.000000 41 H 4.553589 6.319023 4.792499 2.499201 4.304669 42 H 6.468734 7.230644 4.530413 5.379477 4.749910 43 H 6.825798 5.583814 6.725522 8.406643 9.394299 44 H 7.343024 8.396519 3.695074 4.726324 7.238465 45 H 8.027953 6.746349 7.514908 9.379544 11.229497 46 H 5.588168 4.987771 4.390019 6.071965 9.530375 47 H 9.772006 8.556827 8.869878 10.821419 13.332571 48 H 7.906401 7.266525 6.454965 8.137395 11.956878 41 42 43 44 45 41 H 0.000000 42 H 6.269906 0.000000 43 H 10.538624 7.690904 0.000000 44 H 5.898028 4.174205 9.358282 0.000000 45 H 11.718886 9.269245 2.260775 10.120395 0.000000 46 H 8.539866 7.986773 4.803497 7.400070 4.302770 47 H 13.270539 11.140009 4.709093 11.263834 2.453429 48 H 10.582852 10.118869 6.352736 8.913994 4.963669 46 47 48 46 H 0.000000 47 H 4.961854 0.000000 48 H 2.478395 4.310819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690698 0.0621054 0.0589229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3496465722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000003 -0.000031 0.000033 Rot= 1.000000 -0.000046 0.000003 0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1457 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2736 1511. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366270 A.U. after 7 cycles NFock= 7 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 0.000018505 -0.000030890 0.000089659 2 9 0.000001874 -0.000001810 0.000012866 3 9 0.000032319 0.000004154 0.000001968 4 8 -0.000032825 -0.000057619 0.000010841 5 7 0.000053800 -0.000049590 -0.000050079 6 7 -0.000024148 -0.000003124 -0.000032726 7 7 -0.000035408 -0.000039977 0.000050185 8 7 -0.000080759 0.000057524 0.000034098 9 7 0.000033602 0.000036079 -0.000055118 10 6 0.000058985 0.000051750 -0.000085667 11 6 -0.000002732 -0.000036758 0.000045499 12 6 -0.000008338 0.000006163 0.000043815 13 6 -0.000001366 -0.000026632 0.000112916 14 6 0.000001294 0.000020863 0.000018469 15 6 0.000015330 0.000048064 -0.000111268 16 6 0.000010433 0.000021378 -0.000071099 17 6 -0.000023695 -0.000005183 -0.000026212 18 6 0.000025362 0.000013235 0.000011406 19 6 0.000020563 -0.000004634 0.000012770 20 6 0.000053828 0.000019601 -0.000012325 21 6 -0.000006750 0.000059889 -0.000047142 22 6 -0.000026505 -0.000011840 -0.000028455 23 6 -0.000074962 -0.000010949 0.000009037 24 6 -0.000032847 0.000005438 -0.000007266 25 6 0.000025916 -0.000014498 0.000048804 26 6 -0.000018823 -0.000010179 0.000027263 27 6 0.000005549 -0.000022290 0.000012819 28 6 0.000066869 0.000010314 -0.000000863 29 6 -0.000012467 0.000012276 -0.000028412 30 6 -0.000014769 0.000017981 -0.000030850 31 6 -0.000030364 -0.000053672 0.000101007 32 1 -0.000011092 0.000015126 -0.000021955 33 1 -0.000001786 -0.000018060 0.000002911 34 1 0.000015246 -0.000003360 0.000006313 35 1 0.000007593 0.000002485 -0.000021220 36 1 0.000002749 0.000005700 0.000002890 37 1 0.000002225 0.000004983 -0.000000800 38 1 0.000012201 -0.000002267 0.000004067 39 1 -0.000007765 -0.000001548 -0.000006635 40 1 -0.000000432 -0.000000415 -0.000002227 41 1 -0.000002634 0.000002915 -0.000000605 42 1 0.000009925 -0.000006606 -0.000012861 43 1 -0.000017659 -0.000016352 -0.000001093 44 1 -0.000002521 -0.000004093 0.000015731 45 1 0.000010367 0.000015144 -0.000024046 46 1 -0.000004553 0.000002054 0.000000978 47 1 -0.000008893 -0.000000516 -0.000009010 48 1 -0.000000441 -0.000000254 0.000011615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112916 RMS 0.000032492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084141 RMS 0.000019245 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= -5.81D-07 DEPred=-7.80D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.16D-03 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00165 0.00243 0.00349 0.00625 0.00710 Eigenvalues --- 0.00943 0.01060 0.01170 0.01456 0.01490 Eigenvalues --- 0.01581 0.01660 0.01729 0.01746 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02331 0.02421 0.02443 0.02545 Eigenvalues --- 0.02899 0.03283 0.03744 0.04795 0.04953 Eigenvalues --- 0.05083 0.05485 0.05509 0.05619 0.05795 Eigenvalues --- 0.06623 0.07018 0.07944 0.09362 0.12854 Eigenvalues --- 0.14730 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16013 0.16060 0.16104 0.16151 0.17070 Eigenvalues --- 0.17405 0.18916 0.19085 0.21907 0.22225 Eigenvalues --- 0.22539 0.23060 0.23255 0.23626 0.24111 Eigenvalues --- 0.24143 0.24601 0.24855 0.24928 0.24998 Eigenvalues --- 0.25002 0.25082 0.25152 0.25435 0.25574 Eigenvalues --- 0.26379 0.26922 0.27470 0.28452 0.29405 Eigenvalues --- 0.30623 0.31515 0.32227 0.33272 0.34420 Eigenvalues --- 0.34520 0.34576 0.34645 0.34862 0.35096 Eigenvalues --- 0.35266 0.35426 0.35436 0.35525 0.35560 Eigenvalues --- 0.35598 0.35631 0.35676 0.35883 0.36011 Eigenvalues --- 0.36355 0.38789 0.40718 0.41128 0.41687 Eigenvalues --- 0.42307 0.42474 0.43160 0.44857 0.45387 Eigenvalues --- 0.45967 0.46150 0.46708 0.46873 0.46973 Eigenvalues --- 0.47278 0.47533 0.48066 0.48636 0.51037 Eigenvalues --- 0.51881 0.52624 0.53743 0.54430 0.59327 Eigenvalues --- 0.60583 0.64554 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.16861232D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97350 0.18648 0.22253 -0.27753 -0.14393 RFO-DIIS coefs: -0.01570 0.03800 -0.00868 0.02534 Iteration 1 RMS(Cart)= 0.00161602 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33770 0.00007 -0.00005 0.00017 0.00012 3.33782 R2 3.25788 -0.00003 0.00018 -0.00015 0.00003 3.25791 R3 2.57286 0.00001 0.00008 -0.00003 0.00005 2.57291 R4 2.54983 -0.00003 -0.00014 0.00003 -0.00011 2.54972 R5 2.67595 -0.00004 -0.00005 -0.00005 -0.00010 2.67585 R6 1.84896 -0.00001 0.00003 -0.00003 0.00001 1.84897 R7 2.57554 -0.00008 0.00017 -0.00026 -0.00009 2.57545 R8 2.75629 0.00002 0.00001 -0.00001 0.00001 2.75630 R9 2.54540 0.00006 -0.00002 0.00012 0.00010 2.54550 R10 2.45680 -0.00001 -0.00009 0.00004 -0.00004 2.45676 R11 2.61730 0.00002 -0.00005 0.00004 -0.00001 2.61729 R12 2.50763 0.00003 -0.00001 0.00004 0.00003 2.50765 R13 2.50971 -0.00000 -0.00003 -0.00004 -0.00007 2.50964 R14 2.56818 0.00000 -0.00007 0.00005 -0.00002 2.56816 R15 2.20052 0.00006 -0.00006 0.00007 0.00001 2.20053 R16 2.97111 -0.00003 0.00031 -0.00029 0.00003 2.97113 R17 2.93932 0.00004 0.00000 0.00005 0.00005 2.93937 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91007 -0.00003 0.00007 -0.00008 -0.00001 2.91006 R20 2.85865 -0.00003 0.00010 -0.00014 -0.00003 2.85862 R21 2.06556 -0.00001 0.00004 -0.00006 -0.00002 2.06554 R22 2.06320 -0.00000 0.00001 -0.00000 0.00001 2.06320 R23 2.05800 -0.00000 0.00005 -0.00006 -0.00001 2.05799 R24 2.64306 -0.00005 0.00003 -0.00005 -0.00002 2.64304 R25 2.64656 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06108 0.00002 -0.00007 0.00008 0.00001 2.06109 R27 2.06476 -0.00001 0.00002 -0.00004 -0.00002 2.06475 R28 2.06593 -0.00000 0.00001 -0.00002 -0.00001 2.06592 R29 2.62245 -0.00000 -0.00004 -0.00000 -0.00005 2.62240 R30 2.63618 -0.00003 0.00002 -0.00005 -0.00003 2.63616 R31 2.04670 -0.00000 0.00002 -0.00002 0.00000 2.04670 R32 2.59821 0.00001 -0.00003 0.00003 0.00000 2.59821 R33 2.78597 -0.00001 0.00006 -0.00003 0.00003 2.78601 R34 2.62592 0.00001 0.00006 -0.00000 0.00006 2.62597 R35 2.04657 -0.00000 0.00000 0.00000 0.00001 2.04658 R36 2.62404 0.00003 -0.00003 0.00005 0.00002 2.62406 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04229 -0.00002 0.00006 -0.00008 -0.00002 2.04227 R39 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R40 2.65933 0.00003 -0.00008 0.00009 0.00001 2.65935 R41 2.65830 -0.00001 0.00003 0.00000 0.00004 2.65834 R42 2.04318 -0.00001 0.00005 -0.00006 -0.00002 2.04317 R43 2.62206 0.00003 -0.00006 0.00006 -0.00000 2.62206 R44 2.04921 -0.00003 0.00008 -0.00010 -0.00002 2.04919 R45 2.62405 0.00000 -0.00002 -0.00001 -0.00003 2.62402 R46 2.04684 0.00000 -0.00001 -0.00001 -0.00002 2.04683 R47 2.65835 -0.00001 0.00000 0.00002 0.00002 2.65837 R48 2.04919 -0.00001 0.00004 -0.00004 -0.00000 2.04919 R49 2.65590 0.00002 -0.00005 0.00005 0.00001 2.65591 R50 2.04946 -0.00001 0.00004 -0.00004 0.00001 2.04946 R51 2.70515 -0.00002 0.00006 -0.00009 -0.00003 2.70512 A1 1.55809 -0.00003 0.00008 -0.00015 -0.00006 1.55803 A2 1.87551 0.00001 0.00019 -0.00024 -0.00004 1.87547 A3 2.10129 0.00004 0.00024 -0.00010 0.00015 2.10144 A4 1.90675 -0.00004 -0.00010 0.00003 -0.00007 1.90668 A5 2.27498 0.00001 -0.00012 0.00007 -0.00006 2.27493 A6 1.96255 -0.00003 0.00020 -0.00019 0.00000 1.96255 A7 1.79285 0.00001 0.00038 -0.00038 -0.00000 1.79285 A8 1.79328 -0.00008 0.00057 -0.00067 -0.00010 1.79318 A9 1.87057 -0.00002 0.00019 -0.00024 -0.00005 1.87052 A10 1.90375 0.00005 0.00004 0.00017 0.00021 1.90396 A11 1.93049 -0.00001 -0.00007 0.00013 0.00006 1.93055 A12 1.91954 -0.00002 0.00022 -0.00031 -0.00010 1.91945 A13 1.91047 0.00001 -0.00014 0.00002 -0.00012 1.91035 A14 1.92818 -0.00001 -0.00023 0.00022 -0.00000 1.92818 A15 1.94554 0.00001 -0.00007 0.00004 -0.00003 1.94551 A16 1.97973 -0.00001 0.00022 -0.00028 -0.00006 1.97967 A17 1.85190 -0.00001 0.00005 -0.00010 -0.00006 1.85184 A18 1.91839 -0.00001 0.00004 -0.00007 -0.00002 1.91836 A19 1.89482 0.00000 -0.00003 0.00014 0.00011 1.89493 A20 1.86892 0.00001 -0.00022 0.00030 0.00007 1.86899 A21 1.95457 0.00004 0.00012 -0.00005 0.00008 1.95465 A22 1.88912 0.00001 0.00008 0.00006 0.00014 1.88926 A23 1.87298 -0.00002 -0.00015 0.00006 -0.00009 1.87289 A24 1.89732 -0.00002 0.00003 -0.00004 -0.00001 1.89731 A25 1.94223 -0.00001 -0.00020 0.00011 -0.00009 1.94214 A26 1.90648 -0.00000 0.00013 -0.00015 -0.00002 1.90645 A27 2.14533 0.00003 -0.00012 0.00018 0.00006 2.14540 A28 2.11010 -0.00003 0.00005 -0.00009 -0.00004 2.11006 A29 2.02775 -0.00001 0.00007 -0.00009 -0.00002 2.02772 A30 1.92851 0.00002 -0.00028 0.00025 -0.00002 1.92848 A31 1.93240 -0.00001 0.00004 -0.00008 -0.00003 1.93236 A32 1.91792 -0.00001 0.00008 -0.00011 -0.00002 1.91789 A33 1.89910 -0.00000 0.00006 -0.00003 0.00003 1.89913 A34 1.89558 -0.00000 0.00008 -0.00004 0.00004 1.89562 A35 1.88947 0.00001 0.00002 -0.00001 0.00001 1.88948 A36 1.97865 0.00003 -0.00014 0.00017 0.00003 1.97868 A37 2.10682 -0.00004 0.00019 -0.00019 0.00000 2.10682 A38 2.19708 0.00002 -0.00005 0.00002 -0.00003 2.19705 A39 2.08126 -0.00001 -0.00002 0.00003 0.00000 2.08127 A40 2.04067 -0.00001 0.00007 -0.00009 -0.00003 2.04064 A41 2.16126 0.00002 -0.00005 0.00007 0.00002 2.16128 A42 2.13337 0.00001 -0.00005 0.00006 0.00001 2.13338 A43 2.05947 0.00001 -0.00016 0.00011 -0.00005 2.05942 A44 2.09033 -0.00001 0.00020 -0.00017 0.00004 2.09036 A45 1.99868 0.00000 -0.00003 0.00002 -0.00001 1.99867 A46 2.07740 -0.00002 -0.00002 -0.00000 -0.00002 2.07737 A47 2.20710 0.00002 0.00005 -0.00001 0.00003 2.20714 A48 2.04634 0.00000 0.00002 -0.00000 0.00002 2.04637 A49 2.11154 -0.00000 0.00005 -0.00001 0.00004 2.11158 A50 2.12530 -0.00000 -0.00007 0.00001 -0.00006 2.12524 A51 2.06722 0.00000 0.00004 -0.00002 0.00002 2.06724 A52 2.12071 0.00000 0.00005 -0.00002 0.00003 2.12075 A53 2.09525 -0.00000 -0.00009 0.00003 -0.00006 2.09520 A54 1.92901 0.00007 -0.00027 0.00037 0.00010 1.92911 A55 2.14379 -0.00004 0.00010 -0.00019 -0.00009 2.14370 A56 2.21037 -0.00003 0.00017 -0.00018 -0.00002 2.21035 A57 1.92678 0.00003 -0.00010 0.00015 0.00005 1.92682 A58 2.10457 -0.00003 0.00015 -0.00021 -0.00006 2.10452 A59 2.25183 0.00000 -0.00005 0.00006 0.00001 2.25184 A60 2.06857 0.00002 -0.00001 0.00004 0.00003 2.06860 A61 2.08418 0.00000 0.00005 -0.00002 0.00003 2.08422 A62 2.13043 -0.00002 -0.00004 -0.00002 -0.00006 2.13037 A63 2.12446 0.00003 -0.00001 0.00004 0.00003 2.12448 A64 2.08917 -0.00002 -0.00002 -0.00003 -0.00004 2.08912 A65 2.06956 -0.00001 0.00003 -0.00001 0.00002 2.06958 A66 2.00285 0.00004 -0.00058 0.00065 0.00008 2.00293 A67 2.12318 -0.00002 0.00027 -0.00032 -0.00005 2.12313 A68 2.15715 -0.00003 0.00030 -0.00033 -0.00003 2.15712 A69 2.11119 0.00000 -0.00002 0.00001 -0.00000 2.11118 A70 2.10058 0.00001 -0.00003 0.00007 0.00004 2.10063 A71 2.07140 -0.00001 0.00005 -0.00009 -0.00004 2.07136 A72 2.11140 0.00001 -0.00008 0.00006 -0.00002 2.11139 A73 2.07526 -0.00001 -0.00008 0.00003 -0.00005 2.07521 A74 2.09653 -0.00000 0.00016 -0.00010 0.00006 2.09659 A75 2.09265 -0.00001 0.00007 -0.00009 -0.00002 2.09263 A76 2.09780 0.00001 0.00004 -0.00001 0.00003 2.09783 A77 2.09273 0.00001 -0.00011 0.00010 -0.00001 2.09272 A78 2.09234 -0.00000 0.00010 -0.00010 0.00000 2.09234 A79 2.09863 0.00000 -0.00000 0.00001 0.00001 2.09864 A80 2.09221 0.00000 -0.00010 0.00009 -0.00001 2.09220 A81 2.08922 0.00001 -0.00010 0.00012 0.00002 2.08924 A82 2.09640 -0.00003 0.00003 -0.00008 -0.00005 2.09635 A83 2.09757 0.00002 0.00008 -0.00005 0.00003 2.09760 A84 3.14050 0.00008 0.00016 0.00114 0.00130 3.14179 A85 3.14140 -0.00001 -0.00007 0.00048 0.00041 3.14181 D1 0.00655 0.00001 0.00004 0.00014 0.00018 0.00673 D2 3.11197 0.00000 -0.00019 0.00027 0.00008 3.11204 D3 -0.00368 -0.00000 0.00014 -0.00025 -0.00010 -0.00379 D4 3.13344 0.00000 0.00025 -0.00003 0.00022 3.13366 D5 -2.79990 0.00001 -0.00103 0.00043 -0.00060 -2.80050 D6 -0.72235 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0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13964 0.00000 0.00003 -0.00003 -0.00001 -3.13965 D81 -0.00104 -0.00000 0.00016 -0.00018 -0.00002 -0.00106 D82 -3.14132 0.00000 0.00002 -0.00003 -0.00001 -3.14132 D83 3.13296 -0.00000 0.00011 -0.00013 -0.00002 3.13294 D84 -0.00732 -0.00000 -0.00002 0.00002 -0.00001 -0.00733 D85 0.00042 -0.00000 -0.00029 0.00031 0.00002 0.00044 D86 -3.13622 -0.00001 -0.00041 0.00007 -0.00034 -3.13656 D87 3.13874 0.00000 0.00006 0.00008 0.00014 3.13888 D88 0.00210 -0.00000 -0.00006 -0.00016 -0.00022 0.00187 D89 -3.06143 -0.00002 -0.00119 -0.00092 -0.00211 -3.06355 D90 0.08079 -0.00002 -0.00107 -0.00111 -0.00217 0.07862 D91 0.08356 -0.00002 -0.00156 -0.00067 -0.00223 0.08133 D92 -3.05739 -0.00002 -0.00143 -0.00086 -0.00229 -3.05969 D93 -3.14130 -0.00000 0.00012 -0.00016 -0.00004 -3.14134 D94 0.00165 0.00000 -0.00011 0.00015 0.00004 0.00169 D95 0.00018 -0.00000 0.00011 -0.00015 -0.00004 0.00014 D96 -3.14006 -0.00000 -0.00013 0.00017 0.00004 -3.14002 D97 3.14094 0.00000 -0.00020 0.00026 0.00006 3.14099 D98 -0.00203 -0.00000 0.00003 -0.00005 -0.00002 -0.00205 D99 -0.00195 0.00000 -0.00007 0.00011 0.00004 -0.00191 D100 3.13827 -0.00000 0.00016 -0.00020 -0.00004 3.13823 D101 -3.13740 -0.00000 -0.00001 -0.00015 -0.00016 -3.13756 D102 0.01013 -0.00001 -0.00009 -0.00023 -0.00032 0.00981 D103 0.00357 -0.00000 -0.00014 0.00004 -0.00010 0.00347 D104 -3.13209 -0.00000 -0.00022 -0.00004 -0.00026 -3.13235 D105 3.13831 0.00000 -0.00001 0.00013 0.00012 3.13844 D106 -0.00138 0.00000 -0.00002 0.00013 0.00011 -0.00128 D107 -0.00267 -0.00000 0.00012 -0.00005 0.00007 -0.00260 D108 3.14082 -0.00000 0.00010 -0.00005 0.00005 3.14087 D109 -0.00207 0.00000 0.00007 0.00000 0.00007 -0.00200 D110 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D111 3.13369 0.00000 0.00014 0.00008 0.00023 3.13391 D112 -0.00499 0.00000 0.00008 0.00007 0.00014 -0.00485 D113 0.00028 0.00000 -0.00002 0.00002 -0.00000 0.00028 D114 -3.14016 -0.00000 -0.00002 -0.00000 -0.00002 -3.14018 D115 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D116 -0.00048 -0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00038 0.00000 0.00002 -0.00003 -0.00001 -0.00039 D118 -3.14104 0.00000 -0.00004 0.00001 -0.00003 -3.14107 D119 3.13831 0.00000 0.00009 -0.00002 0.00007 3.13838 D120 -0.00235 0.00000 0.00003 0.00002 0.00005 -0.00230 D121 0.00127 -0.00000 -0.00005 0.00002 -0.00003 0.00124 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00000 -3.14127 D123 -3.14147 0.00000 -0.00005 0.00004 -0.00001 -3.14148 D124 -0.00082 -0.00000 0.00002 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008950 0.000006 NO RMS Displacement 0.001616 0.000004 NO Predicted change in Energy=-3.436158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764277 -1.772686 2.576952 2 9 0 -3.578249 -1.134077 1.745216 3 9 0 -7.048731 -1.132094 -1.419824 4 8 0 -0.881504 0.270259 -1.280641 5 7 0 -2.122426 2.065943 0.706185 6 7 0 1.551491 -1.021229 0.243012 7 7 0 -1.800461 2.768868 -0.416157 8 7 0 -3.447259 3.820188 0.724526 9 7 0 8.666089 1.001179 -1.656527 10 6 0 -1.573353 -0.218464 -0.145941 11 6 0 -0.893123 -1.575493 0.263633 12 6 0 -1.443209 0.811918 1.011987 13 6 0 -3.058085 -0.468661 -0.481306 14 6 0 -0.817257 -2.549701 -0.926565 15 6 0 0.479778 -1.399876 0.874051 16 6 0 -3.987562 -0.909637 0.466216 17 6 0 -3.546705 -0.265031 -1.777920 18 6 0 2.666092 -0.991087 1.064600 19 6 0 -5.326932 -1.140047 0.185592 20 6 0 -4.883574 -0.482341 -2.111931 21 6 0 -3.104479 2.709332 1.366555 22 6 0 2.426512 -1.367295 2.365162 23 6 0 -5.751345 -0.916402 -1.118578 24 6 0 3.961003 -0.571484 0.498321 25 6 0 -2.626123 3.806095 -0.358270 26 6 0 5.146567 -0.608240 1.255608 27 6 0 4.026237 -0.119952 -0.832379 28 6 0 6.356100 -0.205061 0.708136 29 6 0 5.231085 0.285077 -1.391328 30 6 0 6.407470 0.246161 -0.623293 31 6 0 7.652981 0.662578 -1.192903 32 1 0 -1.532859 -2.015165 1.033150 33 1 0 -0.384815 1.026666 1.172342 34 1 0 -1.874772 0.426273 1.934507 35 1 0 -0.167700 -2.150112 -1.706299 36 1 0 -1.810086 -2.721842 -1.349024 37 1 0 -0.414553 -3.510635 -0.595510 38 1 0 -1.072576 1.227251 -1.351234 39 1 0 -2.849512 0.065892 -2.537818 40 1 0 -6.007596 -1.479989 0.956326 41 1 0 -5.249122 -0.321227 -3.119447 42 1 0 -3.525589 2.343161 2.292054 43 1 0 3.115924 -1.424561 3.194362 44 1 0 -2.628210 4.572736 -1.120666 45 1 0 5.130926 -0.959332 2.281463 46 1 0 3.116989 -0.090160 -1.420224 47 1 0 7.262300 -0.239241 1.302713 48 1 0 5.267545 0.632358 -2.418105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467341 0.000000 3 F 8.799300 4.696991 0.000000 4 O 4.665110 4.289570 6.326188 0.000000 5 N 5.154405 3.665943 6.246266 2.951584 0.000000 6 N 2.575203 5.346362 8.760202 3.147845 4.821082 7 N 6.013509 4.802608 6.615829 2.799083 1.362870 8 N 7.242151 5.060011 6.487984 4.817239 2.198384 9 N 9.383779 12.886233 15.860720 9.582905 11.095413 10 C 3.910788 2.904209 5.695372 1.415998 2.499223 11 C 2.852597 3.098360 6.397041 2.406599 3.868733 12 C 3.741964 2.980422 6.412079 2.421787 1.458570 13 C 5.065953 2.381334 4.152856 2.433608 2.951239 14 C 3.921688 4.094567 6.409694 2.842828 5.066903 15 C 1.766296 4.158985 7.874771 3.047152 4.337227 16 C 5.270678 1.361526 3.602414 3.753833 3.520000 17 C 6.310508 3.628874 3.625495 2.763534 3.692261 18 C 2.552451 6.282952 10.028461 4.435830 5.692433 19 C 6.574319 2.343151 2.354148 4.888828 4.562702 20 C 7.453110 4.123860 2.364127 4.156202 4.696751 21 C 6.043246 3.890969 6.170703 4.230643 1.347021 22 C 1.724013 6.041182 10.205962 5.188105 5.935668 23 C 7.539463 3.601535 1.349252 5.014956 5.039167 24 C 3.997830 7.662348 11.189630 5.227152 6.633803 25 C 7.157733 5.453119 6.713573 4.049272 2.101168 26 C 4.722960 8.754350 12.496306 6.598634 7.764752 27 C 4.999545 8.093247 11.136626 4.943594 6.704578 28 C 6.100689 10.031445 13.604304 7.520909 8.777406 29 C 6.319336 9.458132 12.361353 6.113609 7.851443 30 C 6.794331 10.355167 13.550033 7.318595 8.822598 31 C 8.221712 11.747384 14.812585 8.543948 10.056567 32 H 2.778301 2.338156 6.100963 3.316784 4.136417 33 H 3.336123 3.898079 7.469092 2.614570 2.077664 34 H 3.494673 2.317835 6.360023 3.368694 2.063643 35 H 4.399691 4.957532 6.961825 2.559081 5.236044 36 H 4.789733 3.901502 5.475008 3.133625 5.219610 37 H 3.804554 4.597390 7.095722 3.870738 5.975740 38 H 5.272978 4.630580 6.425391 0.978430 2.457348 39 H 6.526922 4.507257 4.507607 2.344209 3.879744 40 H 6.969245 2.577544 2.617457 5.860394 5.266000 41 H 8.409320 5.207446 2.604768 4.775683 5.487282 42 H 5.951833 3.520368 6.186110 4.904311 2.135580 43 H 2.456141 6.855389 11.166757 6.235183 6.768674 44 H 8.089854 6.456282 7.223266 4.646276 3.142803 45 H 4.451571 8.727418 12.730806 7.095759 8.015292 46 H 4.933919 7.479036 10.218976 4.017129 6.051600 47 H 6.797017 10.886416 14.595033 8.558905 9.682086 48 H 7.142427 9.934868 12.482007 6.263844 8.150338 6 7 8 9 10 6 N 0.000000 7 N 5.102443 0.000000 8 N 6.975577 2.262382 0.000000 9 N 7.636484 10.686997 12.662915 0.000000 10 C 3.249672 3.008114 4.536513 10.421880 0.000000 11 C 2.506746 4.489861 5.987437 10.084880 1.572256 12 C 3.594438 2.448852 3.626091 10.457280 1.555449 13 C 4.698740 3.473825 4.472104 11.874251 1.542562 14 C 3.052065 5.432714 7.086500 10.152608 2.572103 15 C 1.300059 4.923672 6.533991 8.898572 2.579043 16 C 5.544672 4.369599 4.767588 12.971976 2.584737 17 C 5.536028 3.756103 4.791778 12.278858 2.561180 18 C 1.385009 6.023288 7.786981 6.882850 4.476075 19 C 6.879689 5.298841 5.331750 14.275255 3.879251 20 C 6.873589 4.790783 5.349789 13.638240 3.859056 21 C 6.071037 2.209540 1.328044 12.272045 3.633728 22 C 2.321410 6.535356 8.006425 7.792045 4.860491 23 C 7.429424 5.448312 5.580424 14.554344 4.346120 24 C 2.464386 6.722254 8.615120 5.408741 5.582902 25 C 6.412259 1.326992 1.359011 11.707565 4.165392 26 C 3.757723 7.903218 9.682297 4.843325 6.875579 27 C 2.844843 6.516819 8.590797 4.844005 5.642367 28 C 4.895583 8.754301 10.597582 3.518906 7.975328 29 C 4.232837 7.520825 9.606638 3.518862 6.935771 30 C 5.092867 8.589359 10.569104 2.595956 8.008575 31 C 6.490395 9.716345 11.698818 1.164469 9.327250 32 H 3.335482 5.005904 6.149108 10.970471 2.149425 33 H 2.967627 2.750027 4.169276 9.482722 2.168142 34 H 4.086038 3.319472 3.931339 11.150597 2.198819 35 H 2.833692 5.341043 7.232489 9.379176 2.853391 36 H 4.089849 5.569401 7.055359 11.122306 2.787535 37 H 3.281097 6.433123 8.042436 10.195111 3.518994 38 H 3.805655 1.944420 4.083040 9.746071 1.947717 39 H 5.318240 3.592775 5.009483 11.587084 2.725897 40 H 7.606516 6.134858 5.890750 15.109608 4.740143 41 H 7.618692 5.361877 5.930780 14.054251 4.729014 42 H 6.426075 3.239090 2.155201 12.885233 4.039427 43 H 3.364610 7.402131 8.756875 7.760134 5.882314 44 H 7.114912 2.106049 2.154507 11.857671 5.001841 45 H 4.119644 8.319901 9.942490 5.643470 7.168579 46 H 2.466581 5.776115 7.936001 5.660334 4.862053 47 H 5.860700 9.702416 11.467690 3.502337 8.953647 48 H 4.860550 7.650437 9.797254 3.502304 7.258410 11 12 13 14 15 11 C 0.000000 12 C 2.561711 0.000000 13 C 2.543043 2.545119 0.000000 14 C 1.539937 3.930684 3.090354 0.000000 15 C 1.512716 2.934099 3.901362 2.499323 0.000000 16 C 3.171744 3.120152 1.398637 3.831512 4.512626 17 C 3.595378 3.656241 1.400509 3.659837 4.953119 18 C 3.694739 4.487756 5.952223 4.304386 2.232350 19 C 4.455824 4.424523 2.458288 4.853987 5.853151 20 C 4.770952 4.823907 2.447762 4.713173 6.206731 21 C 4.946337 2.546706 3.676463 6.176342 5.474947 22 C 3.934431 4.642714 6.244256 4.770282 2.452396 23 C 5.093843 5.107488 2.803612 5.200938 6.559818 24 C 4.962424 5.602068 7.087866 5.364272 3.598101 25 C 5.687842 3.498855 4.298287 6.632578 6.186062 26 C 6.196568 6.745470 8.387650 6.640659 4.748810 27 C 5.245945 5.846786 7.101582 5.419592 4.138536 28 C 7.391002 7.871201 9.492689 7.721829 5.998856 29 C 6.611092 7.113346 8.372968 6.695850 5.526837 30 C 7.576525 8.039116 9.493570 7.752774 6.331588 31 C 8.953567 9.360797 10.794119 9.062814 7.744731 32 H 1.093037 2.828584 2.647937 2.153670 2.110592 33 H 2.802742 1.091801 3.480937 4.169270 2.593184 34 H 2.786131 1.089042 2.835011 4.261513 3.162798 35 H 2.176479 4.217775 3.561209 1.090679 2.764107 36 H 2.180734 4.265728 2.717951 1.092618 3.454437 37 H 2.170699 4.725109 4.031738 1.093235 2.723003 38 H 3.239656 2.427897 2.752297 3.809317 3.776703 39 H 3.790743 3.890418 2.135062 3.683412 4.987334 40 H 5.162052 5.107795 3.433538 5.623983 6.488391 41 H 5.656247 5.730422 3.432516 5.423675 7.066244 42 H 5.138114 2.884369 3.976987 6.452493 5.662510 43 H 4.968341 5.527233 7.248632 5.806711 3.511940 44 H 6.536630 4.482877 5.099927 7.351621 7.022149 45 H 6.382826 6.925905 8.656417 6.942737 4.879351 46 H 4.595931 5.246409 6.257505 4.665976 3.732818 47 H 8.329237 8.773560 10.475958 8.694087 6.894449 48 H 7.072493 7.538700 8.618558 7.026735 6.155565 16 17 18 19 20 16 C 0.000000 17 C 2.376136 0.000000 18 C 6.681004 6.870657 0.000000 19 C 1.387714 2.791101 8.042592 0.000000 20 C 2.762655 1.394993 8.206500 2.430588 0.000000 21 C 3.832412 4.350876 6.861761 4.599096 5.044979 22 C 6.704909 7.352512 1.374915 8.057175 8.617707 23 C 2.371192 2.391538 8.696269 1.389606 1.388592 24 C 7.955820 7.851170 1.474290 9.310575 9.222142 25 C 4.977090 4.408735 7.283204 5.661668 5.153843 26 C 9.173130 9.213744 2.517104 10.541440 10.581111 27 C 8.156649 7.633121 2.491465 9.463542 9.008513 28 C 10.370454 10.210270 3.789599 11.732029 11.591374 29 C 9.479518 8.803503 3.773508 10.769837 10.169293 30 C 10.515684 10.033947 4.286919 11.843651 11.412031 31 C 11.862832 11.253251 5.718390 13.176792 12.622229 32 H 2.751214 3.875650 4.322142 3.984869 4.844418 33 H 4.150623 4.513322 3.659368 5.485694 5.770822 34 H 2.899037 4.129816 4.835814 4.174862 5.123683 35 H 4.566174 3.869927 4.129358 5.587232 5.018512 36 H 3.364608 3.039032 5.371896 4.150341 3.878623 37 H 4.545201 4.662876 4.312130 5.510107 5.607339 38 H 4.045561 2.920665 4.973421 5.105437 4.245595 39 H 3.357236 1.083066 6.672069 3.874127 2.149266 40 H 2.155469 3.874044 8.688131 1.083003 3.416567 41 H 3.846393 2.168196 8.978061 3.405848 1.083822 42 H 3.758696 4.834026 7.138682 4.451377 5.405800 43 H 7.626759 8.393970 2.219490 8.967468 9.645543 44 H 5.867064 4.967857 7.985058 6.451767 5.623439 45 H 9.297549 9.605307 2.749031 10.667340 10.946216 46 H 7.396272 6.675578 2.681292 8.659140 8.039979 47 H 11.300821 11.239464 4.663378 12.670761 12.619079 48 H 9.816011 8.882913 4.640298 11.052765 10.216727 21 22 23 24 25 21 C 0.000000 22 C 6.943195 0.000000 23 C 5.131056 8.900399 0.000000 24 C 7.838279 2.544223 9.852058 0.000000 25 C 2.099223 7.727236 5.713761 7.955324 0.000000 26 C 8.893726 3.034135 11.157788 1.407266 9.083264 27 C 7.980430 3.786720 9.814141 1.406734 7.739026 28 C 9.921177 4.420201 12.265118 2.432032 9.894793 29 C 9.108488 4.970631 11.051322 2.432608 8.671822 30 C 10.025162 5.232793 12.224306 2.812786 9.713351 31 C 11.245575 6.640496 13.497209 4.244272 10.781386 32 H 4.990193 4.227364 4.861363 5.705504 6.084271 33 H 3.204006 3.880390 6.150079 4.679159 3.884773 34 H 2.654638 4.680107 5.113896 6.092161 4.152656 35 H 6.456105 4.890760 5.748439 4.939495 6.583117 36 H 6.208661 5.794717 4.341226 6.429790 6.652929 37 H 7.055026 4.629378 5.956929 5.383361 7.647344 38 H 3.702913 5.725983 5.151724 5.656255 3.170161 39 H 4.721960 7.343682 3.376356 7.483817 4.334680 40 H 5.113393 8.551708 2.165300 10.020386 6.411335 41 H 5.823056 9.491604 2.147077 9.898347 5.615960 42 H 1.080724 7.014295 5.216431 8.231750 3.158075 43 H 7.689172 1.079880 9.873609 2.951362 8.541198 44 H 3.144101 8.543136 6.315426 8.514802 1.081198 45 H 9.061901 2.736292 11.401138 2.167658 9.478887 46 H 7.369528 4.054254 8.911847 2.150546 7.020818 47 H 10.778138 5.078006 13.254289 3.414087 10.812240 48 H 9.419567 5.911829 11.202829 3.414943 8.753600 26 27 28 29 30 26 C 0.000000 27 C 2.419351 0.000000 28 C 1.387533 2.794404 0.000000 29 C 2.794894 1.388572 2.431799 0.000000 30 C 2.418707 2.418270 1.406749 1.405445 0.000000 31 C 3.727237 3.727681 2.459400 2.459159 1.431487 32 H 6.829616 6.162432 8.100480 7.544544 8.420583 33 H 5.768539 4.979058 6.868230 6.217772 7.068849 34 H 7.129539 6.540331 8.345647 7.846931 8.670082 35 H 6.276281 4.740717 7.223067 5.930955 7.081518 36 H 7.723112 6.410883 8.789351 7.656464 8.767209 37 H 6.540382 5.592267 7.646441 6.849379 7.788087 38 H 6.988733 5.299250 7.840775 6.373808 7.579151 39 H 8.875913 7.086535 9.764883 8.164467 9.454609 40 H 11.192180 10.282362 12.431735 11.616148 12.633632 41 H 11.282457 9.555284 12.220682 10.639019 11.934356 42 H 9.219072 8.535754 10.327150 9.720204 10.562307 43 H 2.923809 4.329586 4.262305 5.331541 5.310374 44 H 9.640351 8.147766 10.338747 8.956885 10.030461 45 H 1.084384 3.408946 2.131979 3.879173 3.394169 46 H 3.398187 1.083135 3.877494 2.147333 3.402276 47 H 2.148186 3.878783 1.084384 3.414470 2.162370 48 H 3.879419 2.149731 3.414617 1.084530 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823710 0.000000 33 H 8.386483 3.254246 0.000000 34 H 10.030683 2.624876 1.778016 0.000000 35 H 8.326936 3.063732 4.292509 4.775702 0.000000 36 H 10.051284 2.500201 4.737087 4.549329 1.775374 37 H 9.102620 2.477816 4.869629 4.902293 1.773644 38 H 8.745242 4.050977 2.623296 3.475799 3.514464 39 H 10.605055 4.337763 4.556655 4.591479 3.576900 40 H 13.993611 4.507282 6.160004 4.655202 6.453141 41 H 13.082190 5.824440 6.625537 6.122699 5.582352 42 H 11.829189 4.954879 3.584882 2.554896 6.888523 43 H 6.647490 5.160507 4.727817 5.469906 5.943492 44 H 10.999884 7.017062 4.781769 5.205277 7.182880 45 H 4.589398 6.861421 5.966384 7.149831 6.737629 46 H 4.603641 5.598729 4.497925 6.036440 3.887727 47 H 2.682165 8.976714 7.752283 9.183037 8.240782 48 H 2.681854 8.072548 6.707903 8.366624 6.147414 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017370 4.842693 0.000000 39 H 3.203919 4.742693 2.431921 0.000000 40 H 4.947315 6.149297 6.083454 4.957044 0.000000 41 H 4.552396 6.317882 4.792484 2.499256 4.304642 42 H 6.469517 7.230733 4.531675 5.382443 4.749842 43 H 6.825751 5.583826 6.725926 8.406293 9.394174 44 H 7.343864 8.397438 3.696678 4.729581 7.236686 45 H 8.028981 6.748220 7.514058 9.378910 11.229148 46 H 5.586312 4.985137 4.392355 6.072273 9.530880 47 H 9.772575 8.557999 8.869283 10.820884 13.332276 48 H 7.904837 7.264468 6.456720 8.137680 11.957324 41 42 43 44 45 41 H 0.000000 42 H 6.273266 0.000000 43 H 10.538289 7.688926 0.000000 44 H 5.900438 4.174082 9.358532 0.000000 45 H 11.718464 9.265087 2.260543 10.118421 0.000000 46 H 8.540056 7.989112 4.803648 7.405380 4.302777 47 H 13.270188 11.136703 4.709114 11.262774 2.453414 48 H 10.583075 10.120853 6.352966 8.919242 4.963677 46 47 48 46 H 0.000000 47 H 4.961876 0.000000 48 H 2.478445 4.310826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0621007 0.0589277 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3232973650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000111 0.000063 0.000031 Rot= 1.000000 -0.000046 -0.000007 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1635 725. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366298 A.U. after 7 cycles NFock= 7 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 0.000026209 -0.000009009 0.000061813 2 9 -0.000000226 -0.000008790 -0.000003047 3 9 -0.000005031 0.000000984 -0.000005869 4 8 -0.000036264 0.000015325 0.000002755 5 7 0.000017564 -0.000012961 -0.000021459 6 7 -0.000020861 0.000010811 -0.000029813 7 7 0.000010721 -0.000005676 0.000051680 8 7 -0.000038812 0.000061838 0.000039439 9 7 0.000046339 0.000036400 -0.000002430 10 6 0.000019211 0.000016129 -0.000035225 11 6 0.000000418 -0.000018973 0.000031074 12 6 -0.000022307 -0.000007332 0.000014186 13 6 0.000006043 -0.000012356 0.000092673 14 6 -0.000003028 0.000020221 0.000028496 15 6 0.000004043 0.000016860 -0.000089682 16 6 0.000030497 0.000016605 -0.000046751 17 6 -0.000008538 -0.000002075 -0.000013248 18 6 0.000040547 0.000017435 0.000016457 19 6 -0.000014256 -0.000003977 -0.000012688 20 6 0.000032074 0.000015447 -0.000019593 21 6 -0.000002952 -0.000012189 -0.000012643 22 6 -0.000026140 -0.000022414 -0.000025989 23 6 -0.000014268 -0.000010521 0.000035479 24 6 -0.000038758 -0.000000337 -0.000010324 25 6 0.000007082 -0.000039151 -0.000032617 26 6 -0.000021565 -0.000009300 0.000022213 27 6 0.000006865 -0.000029511 0.000041733 28 6 0.000050106 0.000014974 -0.000015190 29 6 0.000001429 0.000021567 -0.000042778 30 6 0.000009713 0.000011195 0.000037024 31 6 -0.000060393 -0.000051185 -0.000012332 32 1 -0.000013302 0.000004782 -0.000014995 33 1 -0.000003907 -0.000006558 -0.000003980 34 1 0.000020909 -0.000001774 0.000006748 35 1 0.000005041 -0.000002127 -0.000018447 36 1 0.000000077 0.000003056 -0.000001979 37 1 0.000004837 0.000001273 -0.000002964 38 1 0.000010123 -0.000020487 0.000008504 39 1 -0.000011283 0.000002606 -0.000009720 40 1 0.000004283 0.000000247 -0.000000028 41 1 0.000003035 0.000003279 0.000001531 42 1 0.000008461 -0.000005815 -0.000002976 43 1 -0.000015569 -0.000015195 0.000000653 44 1 -0.000001354 0.000001967 0.000011286 45 1 0.000008181 0.000011766 -0.000017878 46 1 -0.000004204 0.000004193 -0.000005505 47 1 -0.000010510 -0.000000780 -0.000007250 48 1 -0.000000279 -0.000000466 0.000013654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092673 RMS 0.000023711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051193 RMS 0.000013006 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.83D-07 DEPred=-3.44D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.53D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00243 0.00348 0.00622 0.00689 Eigenvalues --- 0.00946 0.00995 0.01173 0.01463 0.01522 Eigenvalues --- 0.01584 0.01665 0.01735 0.01897 0.02003 Eigenvalues --- 0.02012 0.02061 0.02089 0.02095 0.02110 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02443 0.02451 0.02712 Eigenvalues --- 0.02927 0.03752 0.04228 0.04807 0.05004 Eigenvalues --- 0.05323 0.05510 0.05618 0.05775 0.05861 Eigenvalues --- 0.06756 0.07169 0.08002 0.09360 0.12858 Eigenvalues --- 0.14870 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16053 0.16099 0.16186 0.17069 Eigenvalues --- 0.17461 0.18838 0.19078 0.21871 0.22179 Eigenvalues --- 0.22491 0.23071 0.23223 0.23641 0.24013 Eigenvalues --- 0.24186 0.24612 0.24884 0.24939 0.24998 Eigenvalues --- 0.25002 0.25134 0.25297 0.25502 0.25712 Eigenvalues --- 0.26418 0.26894 0.27415 0.28467 0.30174 Eigenvalues --- 0.30573 0.31934 0.32307 0.33484 0.34420 Eigenvalues --- 0.34520 0.34561 0.34655 0.34836 0.35106 Eigenvalues --- 0.35294 0.35421 0.35436 0.35523 0.35532 Eigenvalues --- 0.35598 0.35634 0.35744 0.35886 0.36018 Eigenvalues --- 0.36155 0.39752 0.40688 0.41125 0.41759 Eigenvalues --- 0.42127 0.42424 0.43319 0.44812 0.45447 Eigenvalues --- 0.45917 0.46139 0.46694 0.46920 0.47043 Eigenvalues --- 0.47455 0.47626 0.48377 0.48936 0.51172 Eigenvalues --- 0.51472 0.52984 0.53741 0.54781 0.59047 Eigenvalues --- 0.61237 0.64528 1.25700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.68730205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18279 0.13573 -0.14069 -0.12145 -0.07042 RFO-DIIS coefs: -0.02487 0.00237 0.01238 0.00307 0.02110 Iteration 1 RMS(Cart)= 0.00153946 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33782 0.00005 0.00010 0.00004 0.00014 3.33796 R2 3.25791 -0.00003 0.00015 -0.00019 -0.00004 3.25787 R3 2.57291 -0.00000 0.00011 -0.00009 0.00003 2.57294 R4 2.54972 0.00001 -0.00020 0.00014 -0.00006 2.54966 R5 2.67585 -0.00002 -0.00015 0.00008 -0.00007 2.67578 R6 1.84897 -0.00002 0.00001 -0.00003 -0.00002 1.84895 R7 2.57545 -0.00004 -0.00000 -0.00008 -0.00008 2.57537 R8 2.75630 -0.00001 -0.00007 0.00007 0.00001 2.75631 R9 2.54550 0.00001 0.00010 -0.00005 0.00006 2.54556 R10 2.45676 0.00000 -0.00011 0.00009 -0.00002 2.45674 R11 2.61729 0.00003 -0.00004 0.00007 0.00004 2.61733 R12 2.50765 -0.00000 0.00001 -0.00000 0.00001 2.50766 R13 2.50964 0.00003 -0.00014 0.00014 0.00000 2.50964 R14 2.56816 0.00003 -0.00005 0.00007 0.00003 2.56818 R15 2.20053 0.00005 -0.00003 0.00006 0.00003 2.20056 R16 2.97113 -0.00002 0.00021 -0.00020 0.00001 2.97115 R17 2.93937 -0.00000 0.00002 -0.00000 0.00002 2.93939 R18 2.91502 -0.00003 0.00013 -0.00013 0.00001 2.91503 R19 2.91006 -0.00002 0.00006 -0.00010 -0.00004 2.91002 R20 2.85862 -0.00002 0.00002 -0.00007 -0.00004 2.85858 R21 2.06554 -0.00000 0.00000 -0.00003 -0.00002 2.06552 R22 2.06320 -0.00001 0.00002 -0.00002 -0.00000 2.06320 R23 2.05799 -0.00000 -0.00000 -0.00001 -0.00001 2.05798 R24 2.64304 -0.00004 0.00002 -0.00008 -0.00005 2.64299 R25 2.64658 0.00003 -0.00000 0.00004 0.00004 2.64662 R26 2.06109 0.00001 -0.00004 0.00006 0.00002 2.06111 R27 2.06475 -0.00000 -0.00001 -0.00001 -0.00001 2.06474 R28 2.06592 0.00000 -0.00001 0.00000 -0.00001 2.06591 R29 2.62240 0.00001 -0.00007 0.00005 -0.00002 2.62238 R30 2.63616 -0.00002 -0.00002 -0.00001 -0.00004 2.63612 R31 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59821 0.00000 -0.00003 0.00003 0.00000 2.59821 R33 2.78601 -0.00002 0.00007 -0.00007 0.00000 2.78601 R34 2.62597 -0.00001 0.00008 -0.00006 0.00003 2.62600 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62406 0.00002 0.00000 0.00003 0.00004 2.62409 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04813 R38 2.04227 -0.00001 0.00002 -0.00004 -0.00002 2.04225 R39 2.04068 -0.00001 0.00001 -0.00002 -0.00002 2.04066 R40 2.65935 0.00002 -0.00004 0.00007 0.00003 2.65938 R41 2.65834 -0.00002 0.00008 -0.00007 0.00001 2.65835 R42 2.04317 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R43 2.62206 0.00003 -0.00005 0.00008 0.00003 2.62209 R44 2.04919 -0.00002 0.00003 -0.00008 -0.00004 2.04915 R45 2.62402 0.00001 -0.00005 0.00004 -0.00001 2.62401 R46 2.04683 0.00001 -0.00003 0.00002 -0.00001 2.04682 R47 2.65837 -0.00001 0.00003 -0.00003 0.00000 2.65838 R48 2.04919 -0.00001 0.00003 -0.00004 -0.00002 2.04917 R49 2.65591 0.00001 -0.00002 0.00003 0.00002 2.65592 R50 2.04946 -0.00001 0.00004 -0.00005 -0.00001 2.04945 R51 2.70512 -0.00001 0.00001 -0.00005 -0.00004 2.70508 A1 1.55803 -0.00001 -0.00002 -0.00003 -0.00005 1.55797 A2 1.87547 -0.00000 0.00004 -0.00008 -0.00003 1.87544 A3 2.10144 -0.00002 0.00013 -0.00005 0.00008 2.10152 A4 1.90668 -0.00001 -0.00002 -0.00004 -0.00006 1.90662 A5 2.27493 0.00003 -0.00009 0.00008 -0.00001 2.27492 A6 1.96255 -0.00002 0.00013 -0.00016 -0.00003 1.96253 A7 1.79285 0.00001 0.00007 -0.00002 0.00004 1.79289 A8 1.79318 -0.00004 0.00018 -0.00026 -0.00008 1.79310 A9 1.87052 0.00001 0.00005 -0.00003 0.00002 1.87054 A10 1.90396 0.00000 0.00001 0.00014 0.00015 1.90411 A11 1.93055 -0.00001 0.00004 -0.00006 -0.00001 1.93053 A12 1.91945 -0.00001 0.00001 -0.00007 -0.00006 1.91938 A13 1.91035 -0.00000 -0.00010 0.00002 -0.00008 1.91028 A14 1.92818 0.00001 -0.00002 -0.00000 -0.00002 1.92816 A15 1.94551 0.00001 -0.00005 0.00007 0.00002 1.94553 A16 1.97967 -0.00000 0.00001 -0.00004 -0.00003 1.97964 A17 1.85184 -0.00001 -0.00002 -0.00006 -0.00008 1.85176 A18 1.91836 -0.00001 0.00001 -0.00004 -0.00003 1.91833 A19 1.89493 -0.00000 0.00013 -0.00010 0.00003 1.89496 A20 1.86899 0.00001 -0.00007 0.00017 0.00010 1.86909 A21 1.95465 -0.00003 0.00003 -0.00005 -0.00003 1.95462 A22 1.88926 0.00001 0.00011 -0.00004 0.00007 1.88933 A23 1.87289 0.00002 -0.00008 0.00011 0.00003 1.87292 A24 1.89731 0.00000 -0.00001 -0.00001 -0.00002 1.89728 A25 1.94214 0.00001 -0.00012 0.00011 -0.00000 1.94214 A26 1.90645 -0.00001 0.00008 -0.00013 -0.00005 1.90641 A27 2.14540 0.00003 0.00005 0.00006 0.00011 2.14550 A28 2.11006 -0.00003 -0.00003 -0.00004 -0.00007 2.10999 A29 2.02772 -0.00001 -0.00001 -0.00002 -0.00004 2.02769 A30 1.92848 0.00002 -0.00019 0.00024 0.00006 1.92854 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91789 -0.00001 0.00003 -0.00007 -0.00004 1.91786 A33 1.89913 -0.00001 0.00006 -0.00006 0.00000 1.89913 A34 1.89562 -0.00001 0.00008 -0.00008 0.00000 1.89562 A35 1.88948 0.00000 0.00001 -0.00001 0.00000 1.88949 A36 1.97868 0.00001 -0.00006 0.00009 0.00003 1.97870 A37 2.10682 -0.00004 0.00013 -0.00021 -0.00007 2.10675 A38 2.19705 0.00003 -0.00007 0.00012 0.00005 2.19709 A39 2.08127 -0.00000 0.00002 -0.00002 0.00001 2.08127 A40 2.04064 -0.00001 -0.00003 -0.00000 -0.00004 2.04061 A41 2.16128 0.00001 0.00001 0.00002 0.00003 2.16131 A42 2.13338 0.00001 -0.00000 0.00003 0.00002 2.13340 A43 2.05942 0.00001 -0.00017 0.00019 0.00002 2.05944 A44 2.09036 -0.00002 0.00017 -0.00022 -0.00005 2.09032 A45 1.99867 -0.00000 -0.00003 0.00002 -0.00001 1.99866 A46 2.07737 -0.00001 -0.00001 -0.00001 -0.00002 2.07735 A47 2.20714 0.00001 0.00004 -0.00001 0.00003 2.20717 A48 2.04637 0.00000 0.00004 -0.00002 0.00002 2.04638 A49 2.11158 -0.00000 0.00006 -0.00005 0.00001 2.11159 A50 2.12524 0.00000 -0.00010 0.00007 -0.00003 2.12521 A51 2.06724 -0.00000 0.00005 -0.00004 0.00001 2.06725 A52 2.12075 -0.00000 0.00007 -0.00006 0.00001 2.12075 A53 2.09520 0.00000 -0.00012 0.00010 -0.00002 2.09518 A54 1.92911 0.00002 -0.00009 0.00016 0.00008 1.92919 A55 2.14370 -0.00002 0.00002 -0.00011 -0.00009 2.14361 A56 2.21035 -0.00000 0.00007 -0.00006 0.00002 2.21037 A57 1.92682 0.00002 -0.00001 0.00008 0.00006 1.92689 A58 2.10452 -0.00003 0.00007 -0.00018 -0.00011 2.10440 A59 2.25184 0.00001 -0.00005 0.00011 0.00005 2.25189 A60 2.06860 0.00001 0.00002 0.00001 0.00003 2.06863 A61 2.08422 -0.00000 0.00006 -0.00005 0.00001 2.08423 A62 2.13037 -0.00001 -0.00008 0.00003 -0.00005 2.13033 A63 2.12448 0.00003 -0.00003 0.00009 0.00006 2.12454 A64 2.08912 -0.00002 -0.00002 -0.00003 -0.00005 2.08908 A65 2.06958 -0.00001 0.00005 -0.00007 -0.00001 2.06957 A66 2.00293 0.00001 -0.00013 0.00015 0.00002 2.00295 A67 2.12313 -0.00000 0.00004 -0.00006 -0.00002 2.12311 A68 2.15712 -0.00001 0.00009 -0.00010 -0.00000 2.15712 A69 2.11118 0.00000 -0.00002 0.00003 0.00000 2.11119 A70 2.10063 0.00001 0.00000 0.00006 0.00006 2.10069 A71 2.07136 -0.00001 0.00002 -0.00009 -0.00006 2.07130 A72 2.11139 0.00002 -0.00007 0.00010 0.00003 2.11141 A73 2.07521 -0.00001 -0.00008 0.00005 -0.00003 2.07518 A74 2.09659 -0.00001 0.00015 -0.00015 0.00000 2.09659 A75 2.09263 -0.00001 0.00002 -0.00005 -0.00003 2.09261 A76 2.09783 0.00000 0.00004 -0.00003 0.00001 2.09784 A77 2.09272 0.00000 -0.00006 0.00008 0.00001 2.09273 A78 2.09234 -0.00001 0.00005 -0.00008 -0.00003 2.09231 A79 2.09864 0.00000 0.00001 0.00001 0.00002 2.09866 A80 2.09220 0.00000 -0.00006 0.00007 0.00001 2.09221 A81 2.08924 0.00001 -0.00003 0.00006 0.00004 2.08927 A82 2.09635 0.00000 -0.00002 -0.00001 -0.00003 2.09632 A83 2.09760 -0.00001 0.00004 -0.00005 -0.00001 2.09759 A84 3.14179 -0.00003 -0.00028 -0.00028 -0.00057 3.14123 A85 3.14181 -0.00004 0.00036 -0.00148 -0.00112 3.14069 D1 0.00673 -0.00000 0.00002 -0.00002 -0.00000 0.00673 D2 3.11204 -0.00000 0.00005 -0.00013 -0.00008 3.11196 D3 -0.00379 0.00000 -0.00001 0.00012 0.00011 -0.00367 D4 3.13366 0.00000 0.00027 0.00004 0.00031 3.13398 D5 -2.80050 0.00000 -0.00058 0.00017 -0.00041 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-3.08859 -0.00000 0.00056 -0.00026 0.00030 -3.08829 D43 1.10793 0.00001 0.00042 -0.00017 0.00024 1.10818 D44 -0.99232 0.00001 0.00039 -0.00008 0.00032 -0.99201 D45 -0.97792 -0.00001 0.00044 -0.00028 0.00016 -0.97776 D46 -3.06458 0.00000 0.00029 -0.00020 0.00010 -3.06448 D47 1.11835 0.00000 0.00027 -0.00010 0.00017 1.11852 D48 -3.10221 -0.00000 0.00073 -0.00042 0.00031 -3.10189 D49 0.04369 -0.00000 0.00060 -0.00017 0.00042 0.04411 D50 1.12382 -0.00001 0.00071 -0.00037 0.00034 1.12416 D51 -2.01347 -0.00000 0.00057 -0.00012 0.00045 -2.01302 D52 -0.99226 -0.00000 0.00077 -0.00029 0.00048 -0.99178 D53 2.15364 0.00000 0.00063 -0.00004 0.00059 2.15423 D54 1.12873 0.00000 0.00031 -0.00049 -0.00017 1.12856 D55 -0.97656 -0.00000 0.00035 -0.00055 -0.00020 -0.97675 D56 -3.06292 0.00000 0.00031 -0.00047 -0.00016 -3.06308 D57 -1.08166 0.00000 0.00033 -0.00046 -0.00013 -1.08179 D58 3.09624 0.00000 0.00037 -0.00052 -0.00015 3.09609 D59 1.00987 0.00000 0.00033 -0.00044 -0.00011 1.00976 D60 -3.12075 -0.00000 0.00034 -0.00058 -0.00024 -3.12099 D61 1.05715 -0.00001 0.00037 -0.00064 -0.00027 1.05688 D62 -1.02922 -0.00000 0.00034 -0.00056 -0.00023 -1.02944 D63 1.96085 -0.00000 -0.00012 0.00016 0.00004 1.96089 D64 -1.22184 -0.00000 -0.00009 0.00003 -0.00005 -1.22190 D65 -2.13131 0.00000 -0.00017 0.00020 0.00002 -2.13128 D66 0.96919 0.00000 -0.00014 0.00007 -0.00007 0.96911 D67 -0.07605 0.00000 -0.00006 0.00015 0.00009 -0.07595 D68 3.02444 0.00000 -0.00002 0.00002 -0.00000 3.02444 D69 -0.00154 -0.00000 -0.00001 -0.00000 -0.00001 -0.00155 D70 3.14104 0.00000 -0.00005 0.00010 0.00005 3.14108 D71 3.13594 -0.00001 0.00012 -0.00024 -0.00012 3.13582 D72 -0.00467 -0.00000 0.00008 -0.00014 -0.00006 -0.00473 D73 -3.14140 -0.00000 0.00003 -0.00006 -0.00004 -3.14143 D74 0.00766 -0.00000 0.00001 -0.00004 -0.00003 0.00763 D75 0.00422 0.00000 -0.00010 0.00017 0.00007 0.00429 D76 -3.12990 0.00000 -0.00012 0.00019 0.00007 -3.12984 D77 -3.13880 0.00000 -0.00005 0.00013 0.00007 -3.13873 D78 0.00290 0.00000 -0.00005 0.00012 0.00007 0.00297 D79 0.00183 0.00000 -0.00002 0.00003 0.00001 0.00184 D80 -3.13965 0.00000 -0.00001 0.00002 0.00001 -3.13964 D81 -0.00106 -0.00000 0.00006 -0.00008 -0.00003 -0.00109 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13294 -0.00000 0.00008 -0.00010 -0.00003 3.13291 D84 -0.00733 0.00000 0.00002 -0.00002 -0.00001 -0.00733 D85 0.00044 -0.00001 -0.00001 -0.00020 -0.00020 0.00024 D86 -3.13656 -0.00001 -0.00031 -0.00011 -0.00043 -3.13699 D87 3.13888 -0.00000 0.00009 -0.00006 0.00003 3.13891 D88 0.00187 -0.00000 -0.00022 0.00003 -0.00019 0.00169 D89 -3.06355 -0.00001 -0.00173 -0.00072 -0.00245 -3.06599 D90 0.07862 -0.00002 -0.00168 -0.00084 -0.00252 0.07610 D91 0.08133 -0.00002 -0.00183 -0.00086 -0.00269 0.07864 D92 -3.05969 -0.00002 -0.00178 -0.00098 -0.00276 -3.06245 D93 -3.14134 -0.00000 0.00002 -0.00004 -0.00002 -3.14136 D94 0.00169 0.00000 -0.00003 0.00006 0.00003 0.00172 D95 0.00014 -0.00000 0.00001 -0.00003 -0.00002 0.00012 D96 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.13998 D97 3.14099 0.00000 -0.00004 0.00007 0.00003 3.14102 D98 -0.00205 -0.00000 0.00001 -0.00004 -0.00003 -0.00208 D99 -0.00191 -0.00000 0.00002 -0.00002 0.00001 -0.00190 D100 3.13823 -0.00000 0.00007 -0.00012 -0.00005 3.13819 D101 -3.13756 -0.00000 -0.00009 -0.00009 -0.00018 -3.13774 D102 0.00981 -0.00000 -0.00020 -0.00017 -0.00037 0.00944 D103 0.00347 -0.00000 -0.00013 0.00002 -0.00011 0.00336 D104 -3.13235 -0.00000 -0.00025 -0.00006 -0.00030 -3.13265 D105 3.13844 0.00000 0.00006 0.00008 0.00014 3.13858 D106 -0.00128 0.00000 0.00003 0.00010 0.00013 -0.00115 D107 -0.00260 0.00000 0.00010 -0.00003 0.00007 -0.00253 D108 3.14087 0.00000 0.00008 -0.00002 0.00006 3.14093 D109 -0.00200 -0.00000 0.00008 -0.00003 0.00005 -0.00195 D110 -3.14076 0.00000 -0.00000 -0.00001 -0.00001 -3.14077 D111 3.13391 0.00000 0.00020 0.00005 0.00024 3.13415 D112 -0.00485 0.00000 0.00011 0.00007 0.00018 -0.00467 D113 0.00028 0.00000 -0.00002 0.00004 0.00002 0.00030 D114 -3.14018 -0.00000 -0.00002 -0.00001 -0.00004 -3.14022 D115 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D116 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D117 -0.00039 0.00000 0.00000 0.00004 0.00005 -0.00034 D118 -3.14107 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13838 0.00000 0.00008 0.00002 0.00010 3.13849 D120 -0.00230 0.00000 0.00003 0.00006 0.00010 -0.00220 D121 0.00124 -0.00000 -0.00003 -0.00005 -0.00008 0.00116 D122 -3.14127 -0.00000 0.00002 -0.00009 -0.00008 -3.14134 D123 -3.14148 -0.00000 -0.00003 0.00000 -0.00002 -3.14150 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009540 0.000006 NO RMS Displacement 0.001539 0.000004 NO Predicted change in Energy=-1.933074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764104 -1.773168 2.576455 2 9 0 -3.578396 -1.133504 1.745165 3 9 0 -7.048756 -1.132043 -1.419988 4 8 0 -0.881677 0.270515 -1.280939 5 7 0 -2.122664 2.065750 0.706610 6 7 0 1.551486 -1.021189 0.242650 7 7 0 -1.801414 2.768893 -0.415745 8 7 0 -3.446693 3.820686 0.726752 9 7 0 8.666409 1.001304 -1.655728 10 6 0 -1.573351 -0.218319 -0.146228 11 6 0 -0.893134 -1.575443 0.263079 12 6 0 -1.443131 0.811782 1.011956 13 6 0 -3.058119 -0.468515 -0.481449 14 6 0 -0.817171 -2.549390 -0.927301 15 6 0 0.479731 -1.399921 0.873550 16 6 0 -3.987646 -0.909245 0.466099 17 6 0 -3.546699 -0.265223 -1.778155 18 6 0 2.666018 -0.991173 1.064369 19 6 0 -5.327008 -1.139670 0.185498 20 6 0 -4.883547 -0.482545 -2.112168 21 6 0 -3.103852 2.709425 1.368047 22 6 0 2.426341 -1.367815 2.364788 23 6 0 -5.751408 -0.916316 -1.118742 24 6 0 3.960982 -0.571505 0.498255 25 6 0 -2.626561 3.806477 -0.356821 26 6 0 5.146046 -0.605599 1.256481 27 6 0 4.026786 -0.122685 -0.833338 28 6 0 6.355645 -0.202576 0.709001 29 6 0 5.231669 0.282201 -1.392304 30 6 0 6.407551 0.245844 -0.623356 31 6 0 7.653109 0.662033 -1.192976 32 1 0 -1.532966 -2.015223 1.032436 33 1 0 -0.384733 1.026623 1.172145 34 1 0 -1.874393 0.425802 1.934469 35 1 0 -0.167706 -2.149598 -1.707023 36 1 0 -1.810000 -2.721589 -1.349718 37 1 0 -0.414327 -3.510320 -0.596412 38 1 0 -1.073035 1.227440 -1.351559 39 1 0 -2.849486 0.065446 -2.538144 40 1 0 -6.007713 -1.479412 0.956283 41 1 0 -5.249045 -0.321688 -3.119747 42 1 0 -3.524309 2.343067 2.293758 43 1 0 3.115697 -1.425618 3.193986 44 1 0 -2.628959 4.573338 -1.118988 45 1 0 5.129999 -0.954283 2.283127 46 1 0 3.117919 -0.094901 -1.421865 47 1 0 7.261441 -0.234679 1.304292 48 1 0 5.268562 0.627341 -2.419779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467383 0.000000 3 F 8.799055 4.696977 0.000000 4 O 4.665267 4.289623 6.326086 0.000000 5 N 5.154323 3.665102 6.246173 2.951824 0.000000 6 N 2.575284 5.346574 8.760183 3.148032 4.821186 7 N 6.013773 4.801656 6.615164 2.799351 1.362825 8 N 7.241782 5.059497 6.489443 4.818074 2.198467 9 N 9.383789 12.886377 15.861057 9.583342 11.095845 10 C 3.910786 2.904331 5.695385 1.415959 2.499210 11 C 2.852585 3.098794 6.396952 2.406592 3.868689 12 C 3.741859 2.980115 6.412163 2.421893 1.458574 13 C 5.065795 2.381325 4.152867 2.433568 2.951112 14 C 3.921640 4.095262 6.409701 2.842725 5.066902 15 C 1.766371 4.159217 7.874655 3.047230 4.337189 16 C 5.270587 1.361539 3.602410 3.753801 3.519460 17 C 6.310274 3.628871 3.625474 2.763437 3.692610 18 C 2.552489 6.283028 10.028395 4.436042 5.692473 19 C 6.574164 2.343127 2.354157 4.888765 4.562246 20 C 7.452842 4.123856 2.364126 4.156081 4.696998 21 C 6.042762 3.890439 6.171894 4.231249 1.347051 22 C 1.723992 6.041167 10.205762 5.188297 5.935687 23 C 7.539269 3.601544 1.349221 5.014894 5.039088 24 C 3.997867 7.662431 11.189646 5.227416 6.633949 25 C 7.157734 5.452316 6.713800 4.049894 2.101173 26 C 4.723025 8.754049 12.496152 6.598448 7.763544 27 C 4.999588 8.093777 11.136902 4.944487 6.706446 28 C 6.100777 10.031223 13.604208 7.520805 8.776505 29 C 6.319393 9.458603 12.361621 6.114371 7.853197 30 C 6.794387 10.355270 13.550106 7.318870 8.823006 31 C 8.221752 11.747481 14.812665 8.544213 10.057066 32 H 2.778329 2.338631 6.100683 3.316697 4.136212 33 H 3.336277 3.897945 7.469149 2.614627 2.077718 34 H 3.494178 2.317519 6.360290 3.368745 2.063663 35 H 4.399791 4.958111 6.961800 2.558956 5.236091 36 H 4.789608 3.902248 5.475048 3.133561 5.219661 37 H 3.804403 4.598214 7.095781 3.870621 5.975687 38 H 5.273331 4.630398 6.425036 0.978422 2.457752 39 H 6.526688 4.507275 4.507563 2.344118 3.880452 40 H 6.969129 2.577513 2.617460 5.860346 5.265369 41 H 8.409011 5.207445 2.604768 4.775545 5.487725 42 H 5.950948 3.520003 6.187893 4.904837 2.135544 43 H 2.456039 6.855311 11.166515 6.235449 6.768835 44 H 8.089951 6.455451 7.223336 4.646881 3.142792 45 H 4.451702 8.726835 12.730543 7.095276 8.012935 46 H 4.933923 7.479934 10.219440 4.018726 6.054960 47 H 6.797112 10.885968 14.594817 8.558563 9.680425 48 H 7.142475 9.935592 12.482441 6.264959 8.153131 6 7 8 9 10 6 N 0.000000 7 N 5.102955 0.000000 8 N 6.975665 2.262412 0.000000 9 N 7.636520 10.688182 12.663031 0.000000 10 C 3.249682 3.008004 4.537077 10.422032 0.000000 11 C 2.506747 4.489882 5.987810 10.084954 1.572264 12 C 3.594350 2.448874 3.626169 10.457306 1.555460 13 C 4.698747 3.473390 4.473029 11.874504 1.542566 14 C 3.052002 5.432730 7.087182 10.152651 2.572115 15 C 1.300050 4.923913 6.533995 8.898585 2.579007 16 C 5.544767 4.368748 4.767895 12.972179 2.584791 17 C 5.535940 3.756067 4.793664 12.279214 2.561151 18 C 1.385029 6.023852 7.786733 6.882847 4.476058 19 C 6.879751 5.297940 5.332323 14.275489 3.879287 20 C 6.873496 4.790536 5.351805 13.638601 3.859033 21 C 6.070929 2.209479 1.328044 12.271916 3.634164 22 C 2.321420 6.535873 8.006012 7.792029 4.860460 23 C 7.429445 5.447699 5.581823 14.554692 4.346165 24 C 2.464391 6.723010 8.614940 5.408735 5.582915 25 C 6.412629 1.326997 1.359025 11.708429 4.165644 26 C 3.757849 7.902578 9.680278 4.843145 6.875163 27 C 2.844674 6.519472 8.592842 4.844149 5.642942 28 C 4.895667 8.753988 10.595885 3.518650 7.975001 29 C 4.232688 7.523401 9.608602 3.519082 6.936247 30 C 5.092809 8.590459 10.569219 2.595949 8.008613 31 C 6.490305 9.717559 11.699061 1.164484 9.327285 32 H 3.335522 5.005703 6.149279 10.970547 2.149359 33 H 2.967565 2.750252 4.169024 9.482651 2.168133 34 H 4.085668 3.319474 3.931405 11.150301 2.198822 35 H 2.833753 5.341157 7.233209 9.379360 2.853377 36 H 4.089815 5.569360 7.056334 11.122442 2.787607 37 H 3.280887 6.433130 8.042988 10.194933 3.518987 38 H 3.806041 1.944830 4.083939 9.746816 1.947655 39 H 5.318096 3.593279 5.011788 11.587506 2.725858 40 H 7.606625 6.133801 5.890887 15.109812 4.740196 41 H 7.618546 5.361854 5.933236 14.054662 4.728978 42 H 6.425648 3.238997 2.155201 12.884578 4.039859 43 H 3.364626 7.402842 8.756478 7.760159 5.882327 44 H 7.115400 2.106040 2.154514 11.858872 5.002055 45 H 4.119924 8.318079 9.938927 5.643147 7.167866 46 H 2.466239 5.780436 7.939931 5.660573 4.863178 47 H 5.860825 9.701305 11.464888 3.501901 8.953090 48 H 4.860333 7.654212 9.800702 3.502711 7.259197 11 12 13 14 15 11 C 0.000000 12 C 2.561671 0.000000 13 C 2.542985 2.545114 0.000000 14 C 1.539918 3.930651 3.090416 0.000000 15 C 1.512694 2.933971 3.901272 2.499260 0.000000 16 C 3.171915 3.120007 1.398610 3.831912 4.512675 17 C 3.595098 3.656454 1.400531 3.659467 4.952901 18 C 3.694726 4.487595 5.952182 4.304346 2.232339 19 C 4.455912 4.424442 2.458276 4.854303 5.853150 20 C 4.770705 4.824095 2.447780 4.712873 6.206517 21 C 4.946547 2.546732 3.677232 6.176785 5.474790 22 C 3.934362 4.642587 6.244126 4.770151 2.452368 23 C 5.093792 5.107587 2.803654 5.200989 6.559741 24 C 4.962423 5.601947 7.087892 5.364232 3.598086 25 C 5.688068 3.498894 4.298527 6.632977 6.186230 26 C 6.196704 6.744333 8.387343 6.641324 4.748903 27 C 5.245784 5.847934 7.102063 5.418639 4.138405 28 C 7.391103 7.870300 9.492463 7.722325 5.998923 29 C 6.610926 7.114343 8.373400 6.694968 5.526712 30 C 7.576467 8.039138 9.493648 7.752568 6.331533 31 C 8.953472 9.360862 10.794203 9.062530 7.744645 32 H 1.093024 2.828506 2.647687 2.153664 2.110638 33 H 2.802788 1.091799 3.480920 4.169238 2.593178 34 H 2.785928 1.089035 2.835078 4.261363 3.162390 35 H 2.176512 4.217740 3.561258 1.090690 2.764155 36 H 2.180690 4.265771 2.718094 1.092611 3.454360 37 H 2.170651 4.725024 4.031802 1.093232 2.722851 38 H 3.239688 2.428157 2.752075 3.809187 3.776932 39 H 3.790341 3.890765 2.135097 3.682728 4.987048 40 H 5.162236 5.107649 3.433525 5.624453 6.488459 41 H 5.655916 5.730681 3.432540 5.423190 7.065967 42 H 5.138235 2.884293 3.977951 6.452902 5.662091 43 H 4.968238 5.527217 7.248509 5.806490 3.511894 44 H 6.536874 4.482903 5.100091 7.352046 7.022392 45 H 6.383146 6.923937 8.655872 6.944065 4.879599 46 H 4.595606 5.248690 6.258388 4.664123 3.732565 47 H 8.329397 8.772122 10.475537 8.694933 6.894557 48 H 7.072233 7.540401 8.619260 7.025329 6.155380 16 17 18 19 20 16 C 0.000000 17 C 2.376105 0.000000 18 C 6.681009 6.870576 0.000000 19 C 1.387704 2.791073 8.042570 0.000000 20 C 2.762639 1.394975 8.206402 2.430584 0.000000 21 C 3.832672 4.352383 6.861345 4.599606 5.046571 22 C 6.704814 7.352340 1.374915 8.057032 8.617500 23 C 2.371208 2.391546 8.696243 1.389620 1.388610 24 C 7.955865 7.851187 1.474292 9.310606 9.222143 25 C 4.976725 4.409715 7.283449 5.661351 5.154701 26 C 9.172853 9.213506 2.517164 10.541209 10.580911 27 C 8.157103 7.633523 2.491436 9.463918 9.008825 28 C 10.370248 10.210108 3.789660 11.731862 11.591239 29 C 9.479924 8.803880 3.773498 10.770182 10.169593 30 C 10.515762 10.034034 4.286921 11.843722 11.412098 31 C 11.862909 11.253352 5.718371 13.176864 12.622310 32 H 2.751250 3.875184 4.322171 3.984803 4.843969 33 H 4.150550 4.513443 3.659262 5.485652 5.770930 34 H 2.899017 4.130097 4.835310 4.174943 5.124000 35 H 4.566495 3.869564 4.129475 5.587485 5.018203 36 H 3.365103 3.038654 5.371862 4.150746 3.878316 37 H 4.545671 4.662502 4.311940 5.510516 5.607037 38 H 4.045276 2.920452 4.973879 5.105099 4.245300 39 H 3.357217 1.083066 6.671981 3.874099 2.149222 40 H 2.155468 3.874016 8.688135 1.083003 3.416561 41 H 3.846380 2.168188 8.977932 3.405850 1.083826 42 H 3.759328 4.835716 7.137836 4.452408 5.407753 43 H 7.626630 8.393821 2.219509 8.967276 9.645339 44 H 5.866622 4.968745 7.985463 6.451326 5.624191 45 H 9.297046 9.604890 2.749169 10.666930 10.945878 46 H 7.397068 6.676309 2.681209 8.659789 8.040538 47 H 11.300423 11.239142 4.663449 12.670428 12.618810 48 H 9.816658 8.883534 4.640271 11.053320 10.217229 21 22 23 24 25 21 C 0.000000 22 C 6.942652 0.000000 23 C 5.132219 8.900248 0.000000 24 C 7.837916 2.544243 9.852112 0.000000 25 C 2.099167 7.727372 5.714015 7.955728 0.000000 26 C 8.891718 3.034157 11.157632 1.407283 9.081992 27 C 7.982039 3.786791 9.814499 1.406738 7.741602 28 C 9.919485 4.420276 12.265024 2.432064 9.893863 29 C 9.109987 4.970730 11.051664 2.432627 8.674360 30 C 10.025053 5.232870 12.224414 2.812787 9.714130 31 C 11.245571 6.640562 13.497325 4.244252 10.782314 32 H 4.990252 4.227340 4.861113 5.705535 6.084257 33 H 3.203718 3.880447 6.150153 4.679036 3.884729 34 H 2.654682 4.679588 5.114159 6.091710 4.152678 35 H 6.456557 4.890799 5.748460 4.939605 6.583605 36 H 6.209365 5.794553 4.341320 6.429783 6.653440 37 H 7.055343 4.629085 5.957023 5.383146 7.647673 38 H 3.703614 5.726449 5.151414 5.656796 3.170864 39 H 4.723733 7.343522 3.376346 7.483842 4.336263 40 H 5.113542 8.551586 2.165294 10.020428 6.410699 41 H 5.824929 9.491368 2.147085 9.898331 5.617200 42 H 1.080714 7.013268 5.218112 8.230925 3.158020 43 H 7.688656 1.079872 9.873428 2.951437 8.541463 44 H 3.144048 8.543422 6.315536 8.515410 1.081194 45 H 9.058501 2.736319 11.400841 2.167692 9.476201 46 H 7.372808 4.054298 8.912440 2.150528 7.025249 47 H 10.775487 5.078074 13.254055 3.414114 10.810311 48 H 9.422315 5.911933 11.203362 3.414956 8.757606 26 27 28 29 30 26 C 0.000000 27 C 2.419359 0.000000 28 C 1.387549 2.794419 0.000000 29 C 2.794921 1.388567 2.431834 0.000000 30 C 2.418706 2.418253 1.406752 1.405454 0.000000 31 C 3.727210 3.727645 2.459365 2.459141 1.431466 32 H 6.829819 6.162276 8.100647 7.544389 8.420562 33 H 5.767216 4.980399 6.867178 6.218886 7.068844 34 H 7.128115 6.541063 8.344469 7.847557 8.669800 35 H 6.277122 4.739775 7.223723 5.930088 7.081418 36 H 7.723747 6.410072 8.789853 7.655696 8.767064 37 H 6.541282 5.590679 7.647078 6.847915 7.787651 38 H 6.988482 5.300902 7.840672 6.375298 7.579773 39 H 8.875698 7.086950 9.764744 8.164863 9.454717 40 H 11.191962 10.282734 12.431577 11.616491 12.633707 41 H 11.282283 9.555538 12.220570 10.639272 11.934416 42 H 9.216595 8.536843 10.324982 9.721181 10.561710 43 H 2.923811 4.329787 4.262422 5.331795 5.310573 44 H 9.639240 8.150654 10.337989 8.959801 10.031518 45 H 1.084362 3.408958 2.131935 3.879179 3.394126 46 H 3.398183 1.083131 3.877506 2.147328 3.402263 47 H 2.148200 3.878789 1.084374 3.414494 2.162373 48 H 3.879439 2.149730 3.414642 1.084522 2.161012 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.386514 3.254348 0.000000 34 H 10.030453 2.624659 1.777979 0.000000 35 H 8.326743 3.063761 4.292447 4.775556 0.000000 36 H 10.051065 2.500072 4.737117 4.549296 1.775379 37 H 9.102084 2.477865 4.869551 4.902061 1.773652 38 H 8.745880 4.050905 2.623580 3.476029 3.514308 39 H 10.605182 4.337217 4.556875 4.591832 3.576189 40 H 13.993683 4.507356 6.159928 4.655215 6.453529 41 H 13.082268 5.823911 6.625694 6.123081 5.581850 42 H 11.828687 4.954903 3.584407 2.554841 6.888909 43 H 6.647693 5.160426 4.728038 5.469473 5.943465 44 H 11.001122 7.017048 4.781739 5.205288 7.183414 45 H 4.589320 6.861845 5.964104 7.147566 6.739121 46 H 4.603616 5.598389 4.500587 6.038153 3.885670 47 H 2.682134 8.976961 7.750634 9.181330 8.241794 48 H 2.681849 8.072280 6.709776 8.367908 6.145927 36 37 38 39 40 36 H 0.000000 37 H 1.771290 0.000000 38 H 4.017207 4.842572 0.000000 39 H 3.203194 4.741985 2.431869 0.000000 40 H 4.947872 6.149912 6.083111 4.957016 0.000000 41 H 4.551874 6.317364 4.792217 2.499204 4.304640 42 H 6.470278 7.230989 4.532295 5.384256 4.750524 43 H 6.825488 5.583384 6.726528 8.406188 9.393979 44 H 7.344379 8.397810 3.697300 4.731144 7.235918 45 H 8.030225 6.750157 7.513221 9.378522 11.228753 46 H 5.584720 4.982291 4.395182 6.073032 9.531507 47 H 9.773410 8.559201 8.868755 10.820592 13.331951 48 H 7.903569 7.262240 6.458874 8.138331 11.957867 41 42 43 44 45 41 H 0.000000 42 H 6.275481 0.000000 43 H 10.538065 7.687852 0.000000 44 H 5.901624 4.174038 9.358969 0.000000 45 H 11.718182 9.261191 2.260360 10.115850 0.000000 46 H 8.540511 7.991791 4.803842 7.410182 4.302786 47 H 13.269964 11.133562 4.709190 11.260964 2.453364 48 H 10.583509 10.123029 6.353253 8.923776 4.963675 46 47 48 46 H 0.000000 47 H 4.961879 0.000000 48 H 2.478453 4.310841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690199 0.0620965 0.0589292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2951178036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000049 0.000015 0.000052 Rot= 1.000000 -0.000054 -0.000002 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1455 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1455 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366314 A.U. after 7 cycles NFock= 7 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 0.000021849 -0.000005328 0.000025488 2 9 0.000001874 -0.000009025 -0.000007667 3 9 -0.000023668 -0.000000909 -0.000008248 4 8 -0.000023269 0.000037492 0.000004247 5 7 -0.000010188 0.000025111 0.000012682 6 7 -0.000023762 0.000017534 -0.000006701 7 7 0.000026654 0.000005021 0.000019480 8 7 -0.000030053 0.000020454 0.000016331 9 7 0.000014703 -0.000007805 -0.000021205 10 6 -0.000009142 -0.000012915 -0.000004286 11 6 0.000003442 0.000005090 0.000011451 12 6 -0.000022991 -0.000012759 -0.000019174 13 6 0.000006324 -0.000005534 0.000051777 14 6 -0.000004371 0.000014414 0.000023454 15 6 0.000001429 -0.000001232 -0.000059524 16 6 0.000035578 0.000008750 -0.000022298 17 6 -0.000000234 0.000001201 -0.000005357 18 6 0.000045930 0.000005704 0.000013552 19 6 -0.000036746 -0.000002501 -0.000030205 20 6 0.000009769 0.000008516 -0.000015673 21 6 0.000010740 -0.000031463 0.000011498 22 6 -0.000020949 -0.000013379 -0.000018912 23 6 0.000023874 -0.000007213 0.000043795 24 6 -0.000028601 -0.000007316 -0.000012161 25 6 0.000020578 -0.000032221 -0.000032091 26 6 -0.000017363 0.000004201 0.000003131 27 6 0.000002332 -0.000021435 0.000042895 28 6 0.000026008 0.000006657 -0.000022050 29 6 0.000006771 0.000010021 -0.000023640 30 6 -0.000001319 -0.000016200 0.000002808 31 6 -0.000011599 0.000030006 0.000032947 32 1 -0.000009697 -0.000004020 -0.000003092 33 1 -0.000001627 0.000002456 -0.000006899 34 1 0.000014968 0.000000202 0.000006574 35 1 0.000001291 -0.000002763 -0.000010103 36 1 -0.000003425 0.000001169 -0.000006705 37 1 0.000005034 -0.000002258 -0.000005404 38 1 0.000008605 -0.000016617 0.000010546 39 1 -0.000009288 0.000004639 -0.000005976 40 1 0.000006522 -0.000000142 0.000001742 41 1 0.000004876 0.000003460 0.000003106 42 1 0.000004234 -0.000002126 0.000007328 43 1 -0.000007858 -0.000010417 0.000000735 44 1 -0.000002330 0.000003613 0.000008153 45 1 0.000005141 0.000006805 -0.000004026 46 1 -0.000004327 0.000004994 -0.000006495 47 1 -0.000006016 -0.000001815 -0.000004719 48 1 0.000000298 -0.000000117 0.000008892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059524 RMS 0.000017038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048515 RMS 0.000010629 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= -1.64D-07 DEPred=-1.93D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 6.31D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00242 0.00349 0.00611 0.00683 Eigenvalues --- 0.00860 0.00957 0.01176 0.01463 0.01575 Eigenvalues --- 0.01624 0.01670 0.01738 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02166 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02439 0.02446 0.02472 0.02903 Eigenvalues --- 0.03584 0.03780 0.04761 0.04937 0.05184 Eigenvalues --- 0.05509 0.05526 0.05622 0.05795 0.05870 Eigenvalues --- 0.06755 0.07462 0.08155 0.09375 0.12869 Eigenvalues --- 0.14846 0.15914 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16029 0.16099 0.16164 0.17075 Eigenvalues --- 0.17593 0.19017 0.19109 0.21839 0.22098 Eigenvalues --- 0.22439 0.22921 0.23193 0.23562 0.23950 Eigenvalues --- 0.24244 0.24629 0.24772 0.24972 0.24980 Eigenvalues --- 0.25001 0.25046 0.25194 0.25591 0.25660 Eigenvalues --- 0.26460 0.26980 0.27446 0.28492 0.30041 Eigenvalues --- 0.30831 0.31866 0.32714 0.33491 0.34421 Eigenvalues --- 0.34520 0.34640 0.34657 0.34812 0.35078 Eigenvalues --- 0.35315 0.35429 0.35440 0.35458 0.35538 Eigenvalues --- 0.35601 0.35634 0.35748 0.35896 0.36044 Eigenvalues --- 0.36169 0.39820 0.40729 0.41132 0.41803 Eigenvalues --- 0.42226 0.42508 0.43343 0.44733 0.45525 Eigenvalues --- 0.45778 0.46141 0.46607 0.46933 0.47070 Eigenvalues --- 0.47326 0.47765 0.48392 0.49581 0.50969 Eigenvalues --- 0.51259 0.52522 0.53757 0.55274 0.60236 Eigenvalues --- 0.61297 0.64720 1.25393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.81456582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54903 0.16479 -0.39199 -0.33519 -0.23877 RFO-DIIS coefs: 0.13901 0.08289 0.02187 -0.00759 0.01595 Iteration 1 RMS(Cart)= 0.00180901 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33796 0.00002 0.00033 -0.00013 0.00020 3.33816 R2 3.25787 -0.00002 -0.00001 -0.00006 -0.00007 3.25780 R3 2.57294 -0.00001 0.00009 -0.00007 0.00003 2.57296 R4 2.54966 0.00002 -0.00018 0.00014 -0.00004 2.54961 R5 2.67578 -0.00001 -0.00020 0.00010 -0.00010 2.67568 R6 1.84895 -0.00002 -0.00003 -0.00000 -0.00003 1.84892 R7 2.57537 -0.00001 -0.00020 0.00012 -0.00009 2.57528 R8 2.75631 -0.00002 -0.00008 0.00006 -0.00002 2.75628 R9 2.54556 -0.00001 0.00020 -0.00015 0.00005 2.54560 R10 2.45674 -0.00000 -0.00008 0.00005 -0.00002 2.45671 R11 2.61733 0.00003 0.00006 0.00003 0.00008 2.61741 R12 2.50766 -0.00002 0.00003 -0.00004 -0.00001 2.50765 R13 2.50964 0.00002 -0.00012 0.00014 0.00002 2.50966 R14 2.56818 0.00003 0.00004 0.00003 0.00007 2.56825 R15 2.20056 0.00002 0.00004 -0.00001 0.00004 2.20059 R16 2.97115 -0.00001 0.00005 -0.00002 0.00003 2.97118 R17 2.93939 -0.00002 0.00010 -0.00010 -0.00000 2.93939 R18 2.91503 -0.00002 0.00018 -0.00018 0.00001 2.91503 R19 2.91002 -0.00001 -0.00001 -0.00004 -0.00005 2.90998 R20 2.85858 -0.00001 -0.00009 0.00004 -0.00005 2.85852 R21 2.06552 0.00001 -0.00007 0.00004 -0.00003 2.06549 R22 2.06320 -0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05798 -0.00000 -0.00006 0.00004 -0.00002 2.05796 R24 2.64299 -0.00003 -0.00005 -0.00003 -0.00008 2.64291 R25 2.64662 0.00001 0.00012 -0.00005 0.00007 2.64669 R26 2.06111 0.00000 0.00004 -0.00001 0.00003 2.06113 R27 2.06474 0.00000 -0.00004 0.00003 -0.00001 2.06473 R28 2.06591 0.00000 -0.00003 0.00003 -0.00000 2.06591 R29 2.62238 0.00002 -0.00007 0.00008 0.00001 2.62239 R30 2.63612 -0.00001 -0.00008 0.00003 -0.00005 2.63607 R31 2.04670 -0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59821 -0.00000 -0.00002 0.00001 -0.00001 2.59820 R33 2.78601 -0.00002 0.00005 -0.00006 -0.00002 2.78599 R34 2.62600 -0.00003 0.00009 -0.00009 -0.00000 2.62600 R35 2.04658 -0.00000 0.00001 -0.00001 -0.00000 2.04658 R36 2.62409 0.00001 0.00007 -0.00002 0.00005 2.62415 R37 2.04813 -0.00000 0.00003 -0.00003 0.00000 2.04814 R38 2.04225 0.00000 -0.00005 0.00003 -0.00002 2.04224 R39 2.04066 -0.00000 -0.00002 -0.00000 -0.00002 2.04065 R40 2.65938 0.00000 0.00005 -0.00002 0.00004 2.65942 R41 2.65835 -0.00003 0.00011 -0.00011 -0.00001 2.65834 R42 2.04316 0.00000 -0.00004 0.00003 -0.00001 2.04315 R43 2.62209 0.00002 0.00001 0.00004 0.00005 2.62213 R44 2.04915 -0.00000 -0.00007 0.00002 -0.00005 2.04910 R45 2.62401 0.00002 -0.00007 0.00007 0.00000 2.62401 R46 2.04682 0.00001 -0.00004 0.00004 -0.00000 2.04682 R47 2.65838 -0.00002 0.00006 -0.00007 -0.00001 2.65837 R48 2.04917 -0.00001 -0.00001 -0.00001 -0.00003 2.04914 R49 2.65592 0.00000 0.00005 -0.00003 0.00002 2.65594 R50 2.04945 -0.00001 0.00000 -0.00003 -0.00003 2.04942 R51 2.70508 0.00000 -0.00010 0.00006 -0.00004 2.70504 A1 1.55797 0.00000 -0.00014 0.00009 -0.00005 1.55792 A2 1.87544 -0.00001 -0.00009 0.00008 -0.00001 1.87542 A3 2.10152 -0.00005 0.00003 -0.00005 -0.00002 2.10150 A4 1.90662 0.00002 -0.00003 0.00002 -0.00001 1.90661 A5 2.27492 0.00003 0.00001 0.00002 0.00003 2.27496 A6 1.96253 -0.00001 -0.00003 0.00001 -0.00002 1.96251 A7 1.79289 -0.00000 -0.00013 0.00016 0.00003 1.79292 A8 1.79310 -0.00001 -0.00029 0.00023 -0.00006 1.79304 A9 1.87054 0.00002 -0.00004 0.00010 0.00006 1.87060 A10 1.90411 -0.00002 0.00021 -0.00018 0.00003 1.90414 A11 1.93053 -0.00000 0.00007 -0.00008 -0.00002 1.93052 A12 1.91938 0.00000 -0.00026 0.00022 -0.00004 1.91935 A13 1.91028 -0.00001 -0.00014 0.00010 -0.00003 1.91025 A14 1.92816 0.00002 0.00015 -0.00015 -0.00001 1.92815 A15 1.94553 0.00001 0.00003 0.00002 0.00005 1.94558 A16 1.97964 -0.00000 -0.00017 0.00015 -0.00002 1.97962 A17 1.85176 -0.00000 -0.00017 0.00008 -0.00009 1.85167 A18 1.91833 -0.00000 -0.00004 0.00000 -0.00003 1.91830 A19 1.89496 -0.00000 0.00018 -0.00019 -0.00001 1.89494 A20 1.86909 0.00000 0.00019 -0.00008 0.00011 1.86920 A21 1.95462 -0.00004 -0.00003 -0.00008 -0.00011 1.95451 A22 1.88933 0.00000 0.00012 -0.00011 0.00001 1.88934 A23 1.87292 0.00002 0.00005 0.00007 0.00012 1.87304 A24 1.89728 0.00001 -0.00006 0.00003 -0.00003 1.89725 A25 1.94214 0.00001 0.00001 0.00006 0.00007 1.94221 A26 1.90641 -0.00001 -0.00008 0.00003 -0.00005 1.90636 A27 2.14550 0.00002 0.00025 -0.00009 0.00016 2.14566 A28 2.10999 -0.00001 -0.00015 0.00005 -0.00010 2.10989 A29 2.02769 -0.00001 -0.00011 0.00004 -0.00006 2.02762 A30 1.92854 0.00001 0.00007 0.00002 0.00009 1.92863 A31 1.93233 -0.00000 -0.00006 0.00004 -0.00002 1.93231 A32 1.91786 0.00000 -0.00008 0.00004 -0.00004 1.91782 A33 1.89913 -0.00001 0.00003 -0.00005 -0.00001 1.89912 A34 1.89562 -0.00001 0.00004 -0.00006 -0.00002 1.89560 A35 1.88949 0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97870 -0.00000 0.00006 -0.00005 0.00001 1.97871 A37 2.10675 -0.00002 -0.00007 -0.00005 -0.00012 2.10662 A38 2.19709 0.00003 0.00001 0.00010 0.00011 2.19721 A39 2.08127 -0.00001 0.00004 -0.00004 0.00001 2.08128 A40 2.04061 -0.00000 -0.00013 0.00007 -0.00006 2.04054 A41 2.16131 0.00001 0.00008 -0.00003 0.00005 2.16136 A42 2.13340 0.00000 0.00006 -0.00002 0.00003 2.13344 A43 2.05944 0.00001 -0.00005 0.00011 0.00005 2.05949 A44 2.09032 -0.00001 -0.00000 -0.00009 -0.00009 2.09023 A45 1.99866 -0.00001 -0.00002 -0.00001 -0.00003 1.99863 A46 2.07735 -0.00000 0.00002 -0.00003 -0.00002 2.07734 A47 2.20717 0.00001 0.00000 0.00004 0.00004 2.20721 A48 2.04638 -0.00000 0.00004 -0.00002 0.00002 2.04640 A49 2.11159 -0.00001 0.00005 -0.00005 -0.00001 2.11158 A50 2.12521 0.00001 -0.00009 0.00007 -0.00001 2.12520 A51 2.06725 -0.00000 0.00004 -0.00002 0.00001 2.06726 A52 2.12075 -0.00000 0.00005 -0.00005 -0.00000 2.12075 A53 2.09518 0.00000 -0.00009 0.00008 -0.00001 2.09517 A54 1.92919 -0.00001 0.00017 -0.00015 0.00003 1.92921 A55 2.14361 0.00000 -0.00016 0.00009 -0.00008 2.14353 A56 2.21037 0.00001 -0.00001 0.00006 0.00005 2.21042 A57 1.92689 0.00001 0.00013 -0.00004 0.00009 1.92697 A58 2.10440 -0.00002 -0.00014 -0.00001 -0.00015 2.10425 A59 2.25189 0.00000 0.00001 0.00005 0.00007 2.25196 A60 2.06863 0.00001 0.00008 -0.00003 0.00005 2.06868 A61 2.08423 -0.00000 0.00004 -0.00003 0.00001 2.08424 A62 2.13033 -0.00000 -0.00011 0.00005 -0.00006 2.13027 A63 2.12454 0.00002 -0.00001 0.00009 0.00008 2.12462 A64 2.08908 -0.00001 -0.00003 -0.00001 -0.00004 2.08903 A65 2.06957 -0.00001 0.00004 -0.00007 -0.00004 2.06953 A66 2.00295 0.00000 0.00027 -0.00026 0.00001 2.00296 A67 2.12311 0.00000 -0.00016 0.00016 -0.00001 2.12311 A68 2.15712 -0.00000 -0.00011 0.00011 -0.00001 2.15711 A69 2.11119 0.00000 -0.00002 0.00003 0.00001 2.11120 A70 2.10069 0.00000 0.00009 -0.00001 0.00008 2.10076 A71 2.07130 -0.00001 -0.00007 -0.00002 -0.00009 2.07121 A72 2.11141 0.00001 0.00000 0.00005 0.00005 2.11147 A73 2.07518 -0.00000 -0.00004 0.00001 -0.00003 2.07515 A74 2.09659 -0.00001 0.00004 -0.00006 -0.00002 2.09657 A75 2.09261 0.00000 -0.00007 0.00005 -0.00002 2.09259 A76 2.09784 -0.00000 0.00002 -0.00002 -0.00000 2.09784 A77 2.09273 0.00000 0.00005 -0.00003 0.00002 2.09275 A78 2.09231 -0.00000 -0.00007 0.00003 -0.00004 2.09227 A79 2.09866 0.00000 0.00002 -0.00000 0.00002 2.09868 A80 2.09221 -0.00000 0.00004 -0.00002 0.00002 2.09223 A81 2.08927 -0.00000 0.00012 -0.00008 0.00003 2.08931 A82 2.09632 -0.00000 -0.00009 0.00006 -0.00003 2.09629 A83 2.09759 0.00001 -0.00003 0.00002 -0.00000 2.09759 A84 3.14123 0.00002 -0.00010 0.00027 0.00017 3.14140 A85 3.14069 0.00003 0.00014 0.00051 0.00065 3.14134 D1 0.00673 -0.00000 0.00011 -0.00016 -0.00005 0.00667 D2 3.11196 0.00000 0.00012 -0.00014 -0.00002 3.11194 D3 -0.00367 0.00000 -0.00010 0.00021 0.00011 -0.00356 D4 3.13398 0.00000 0.00033 0.00005 0.00038 3.13436 D5 -2.80091 0.00000 -0.00020 0.00022 0.00002 -2.80089 D6 -0.72336 0.00001 -0.00042 0.00044 0.00002 -0.72334 D7 1.40098 0.00001 -0.00005 0.00008 0.00003 1.40101 D8 3.12396 -0.00001 0.00104 -0.00070 0.00034 3.12430 D9 -0.00218 -0.00001 -0.00002 -0.00024 -0.00026 -0.00243 D10 -0.98618 0.00000 -0.00016 0.00027 0.00011 -0.98607 D11 1.10520 -0.00001 -0.00018 0.00019 0.00001 1.10520 D12 -3.12241 -0.00000 -0.00019 0.00020 0.00002 -3.12239 D13 2.13626 0.00000 0.00115 -0.00030 0.00085 2.13710 D14 -2.05555 -0.00001 0.00113 -0.00038 0.00074 -2.05481 D15 0.00003 -0.00001 0.00113 -0.00037 0.00076 0.00079 D16 -0.00253 0.00001 0.00017 -0.00001 0.00016 -0.00238 D17 -3.13830 0.00000 -0.00007 0.00007 0.00000 -3.13830 D18 -3.12663 0.00001 -0.00102 0.00051 -0.00051 -3.12714 D19 0.02079 0.00001 -0.00127 0.00060 -0.00067 0.02011 D20 -0.00779 0.00000 -0.00008 0.00005 -0.00003 -0.00782 D21 -3.11080 -0.00000 -0.00010 0.00004 -0.00006 -3.11085 D22 0.00496 -0.00000 0.00000 0.00012 0.00012 0.00508 D23 -3.13394 -0.00000 -0.00002 -0.00003 -0.00006 -3.13400 D24 0.00629 0.00001 -0.00014 0.00042 0.00028 0.00657 D25 -3.13946 0.00000 0.00011 -0.00005 0.00006 -3.13940 D26 0.00593 -0.00000 -0.00024 0.00026 0.00001 0.00594 D27 3.14142 0.00000 0.00001 0.00017 0.00018 -3.14159 D28 -0.00779 -0.00000 0.00025 -0.00043 -0.00019 -0.00798 D29 3.13805 0.00000 -0.00002 0.00005 0.00003 3.13809 D30 -0.92753 -0.00001 0.00011 -0.00017 -0.00006 -0.92759 D31 1.24887 -0.00001 -0.00005 -0.00003 -0.00008 1.24879 D32 -2.98732 -0.00000 -0.00001 0.00000 -0.00001 -2.98734 D33 -2.99519 0.00001 0.00003 -0.00014 -0.00011 -2.99530 D34 -0.81879 0.00001 -0.00013 0.00000 -0.00013 -0.81893 D35 1.22820 0.00001 -0.00010 0.00003 -0.00007 1.22813 D36 1.16676 -0.00001 0.00009 -0.00015 -0.00006 1.16670 D37 -2.94003 -0.00001 -0.00007 -0.00001 -0.00008 -2.94011 D38 -0.89304 -0.00000 -0.00004 0.00002 -0.00002 -0.89306 D39 1.14802 -0.00002 0.00041 -0.00036 0.00005 1.14807 D40 -0.93870 -0.00000 0.00033 -0.00019 0.00014 -0.93856 D41 -3.03888 -0.00001 0.00046 -0.00029 0.00017 -3.03871 D42 -3.08829 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-0.00015 -0.00017 -0.00033 -3.12132 D61 1.05688 -0.00000 -0.00021 -0.00015 -0.00036 1.05652 D62 -1.02944 -0.00000 -0.00011 -0.00021 -0.00032 -1.02976 D63 1.96089 -0.00000 0.00016 0.00004 0.00020 1.96109 D64 -1.22190 0.00000 0.00018 0.00006 0.00023 -1.22166 D65 -2.13128 0.00000 0.00004 0.00019 0.00022 -2.13106 D66 0.96911 0.00001 0.00006 0.00020 0.00026 0.96937 D67 -0.07595 -0.00000 0.00034 -0.00009 0.00025 -0.07570 D68 3.02444 0.00000 0.00036 -0.00007 0.00028 3.02473 D69 -0.00155 -0.00000 -0.00006 0.00006 -0.00000 -0.00156 D70 3.14108 0.00000 0.00011 -0.00006 0.00005 3.14113 D71 3.13582 -0.00001 -0.00025 0.00014 -0.00011 3.13571 D72 -0.00473 -0.00000 -0.00008 0.00003 -0.00006 -0.00479 D73 -3.14143 -0.00000 -0.00005 -0.00000 -0.00005 -3.14148 D74 0.00763 -0.00000 -0.00013 0.00008 -0.00005 0.00758 D75 0.00429 0.00000 0.00014 -0.00009 0.00005 0.00434 D76 -3.12984 0.00000 0.00005 -0.00001 0.00005 -3.12979 D77 -3.13873 0.00000 0.00014 -0.00007 0.00007 -3.13866 D78 0.00297 0.00000 0.00014 -0.00006 0.00008 0.00305 D79 0.00184 0.00000 -0.00002 0.00005 0.00002 0.00187 D80 -3.13964 0.00000 -0.00002 0.00005 0.00003 -3.13961 D81 -0.00109 -0.00000 -0.00009 0.00007 -0.00002 -0.00110 D82 -3.14133 -0.00000 -0.00003 0.00003 0.00000 -3.14133 D83 3.13291 0.00000 -0.00000 -0.00001 -0.00001 3.13290 D84 -0.00733 0.00000 0.00006 -0.00005 0.00000 -0.00733 D85 0.00024 -0.00000 0.00008 -0.00023 -0.00016 0.00008 D86 -3.13699 -0.00000 -0.00040 -0.00005 -0.00045 -3.13744 D87 3.13891 -0.00000 0.00011 -0.00007 0.00004 3.13895 D88 0.00169 -0.00000 -0.00037 0.00011 -0.00026 0.00143 D89 -3.06599 -0.00002 -0.00286 -0.00036 -0.00322 -3.06921 D90 0.07610 -0.00001 -0.00298 -0.00027 -0.00325 0.07285 D91 0.07864 -0.00002 -0.00289 -0.00053 -0.00342 0.07522 D92 -3.06245 -0.00001 -0.00301 -0.00044 -0.00346 -3.06590 D93 -3.14136 0.00000 -0.00010 0.00010 -0.00000 -3.14136 D94 0.00172 0.00000 0.00008 -0.00006 0.00002 0.00174 D95 0.00012 0.00000 -0.00010 0.00009 -0.00001 0.00011 D96 -3.13998 0.00000 0.00008 -0.00007 0.00001 -3.13997 D97 3.14102 -0.00000 0.00016 -0.00016 -0.00000 3.14102 D98 -0.00208 -0.00000 -0.00003 0.00001 -0.00002 -0.00210 D99 -0.00190 -0.00000 0.00010 -0.00012 -0.00002 -0.00192 D100 3.13819 -0.00000 -0.00009 0.00005 -0.00004 3.13815 D101 -3.13774 -0.00000 -0.00024 0.00003 -0.00020 -3.13794 D102 0.00944 -0.00000 -0.00046 0.00001 -0.00045 0.00898 D103 0.00336 -0.00000 -0.00011 -0.00005 -0.00017 0.00319 D104 -3.13265 -0.00000 -0.00034 -0.00008 -0.00042 -3.13307 D105 3.13858 0.00000 0.00019 -0.00003 0.00016 3.13873 D106 -0.00115 0.00000 0.00017 -0.00003 0.00014 -0.00101 D107 -0.00253 0.00000 0.00007 0.00005 0.00012 -0.00241 D108 3.14093 0.00000 0.00005 0.00005 0.00010 3.14104 D109 -0.00195 0.00000 0.00008 0.00002 0.00010 -0.00184 D110 -3.14077 -0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D111 3.13415 0.00000 0.00031 0.00004 0.00035 3.13451 D112 -0.00467 0.00000 0.00021 0.00002 0.00023 -0.00443 D113 0.00030 -0.00000 0.00001 -0.00002 -0.00001 0.00029 D114 -3.14022 -0.00000 -0.00003 -0.00002 -0.00005 -3.14026 D115 3.14000 -0.00000 0.00003 -0.00002 0.00001 3.14001 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D117 -0.00034 -0.00000 -0.00000 0.00001 0.00001 -0.00033 D118 -3.14103 -0.00000 -0.00002 -0.00003 -0.00005 -3.14108 D119 3.13849 0.00000 0.00009 0.00003 0.00013 3.13861 D120 -0.00220 -0.00000 0.00007 -0.00001 0.00007 -0.00213 D121 0.00116 0.00000 -0.00004 -0.00001 -0.00005 0.00110 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D123 -3.14150 0.00000 -0.00001 -0.00002 -0.00002 -3.14152 D124 -0.00082 0.00000 0.00001 0.00003 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.011982 0.000006 NO RMS Displacement 0.001809 0.000004 NO Predicted change in Energy=-1.649779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764125 -1.774153 2.575938 2 9 0 -3.578728 -1.133775 1.744922 3 9 0 -7.048715 -1.131597 -1.420618 4 8 0 -0.881768 0.270936 -1.280780 5 7 0 -2.122759 2.065478 0.707259 6 7 0 1.551453 -1.021123 0.242355 7 7 0 -1.801698 2.768806 -0.414979 8 7 0 -3.446201 3.820903 0.728419 9 7 0 8.666395 1.000773 -1.656202 10 6 0 -1.573356 -0.218213 -0.146216 11 6 0 -0.893179 -1.575486 0.262727 12 6 0 -1.443102 0.811515 1.012292 13 6 0 -3.058141 -0.468309 -0.481457 14 6 0 -0.817331 -2.549196 -0.927822 15 6 0 0.479726 -1.400161 0.873092 16 6 0 -3.987791 -0.909187 0.465838 17 6 0 -3.546603 -0.264829 -1.778219 18 6 0 2.666002 -0.991391 1.064136 19 6 0 -5.327133 -1.139535 0.185064 20 6 0 -4.883390 -0.482055 -2.112430 21 6 0 -3.103407 2.709387 1.369316 22 6 0 2.426313 -1.368724 2.364346 23 6 0 -5.751422 -0.915962 -1.119173 24 6 0 3.960955 -0.571501 0.498186 25 6 0 -2.626584 3.806562 -0.355588 26 6 0 5.145432 -0.602202 1.257509 27 6 0 4.027376 -0.125933 -0.834466 28 6 0 6.355053 -0.199216 0.709987 29 6 0 5.232239 0.278934 -1.393491 30 6 0 6.407526 0.245848 -0.623468 31 6 0 7.653065 0.662027 -1.193083 32 1 0 -1.533054 -2.015347 1.031980 33 1 0 -0.384702 1.026398 1.172393 34 1 0 -1.874150 0.425233 1.934767 35 1 0 -0.168091 -2.149254 -1.707674 36 1 0 -1.810233 -2.721467 -1.350026 37 1 0 -0.414291 -3.510116 -0.597146 38 1 0 -1.073116 1.227867 -1.351085 39 1 0 -2.849350 0.065925 -2.538132 40 1 0 -6.007919 -1.479384 0.955731 41 1 0 -5.248749 -0.321047 -3.120037 42 1 0 -3.523577 2.342869 2.295083 43 1 0 3.115660 -1.427256 3.193489 44 1 0 -2.629053 4.573563 -1.117608 45 1 0 5.128961 -0.947943 2.285118 46 1 0 3.118964 -0.100675 -1.423805 47 1 0 7.260360 -0.228674 1.306132 48 1 0 5.269584 0.621500 -2.421796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467778 0.000000 3 F 8.799193 4.696962 0.000000 4 O 4.665365 4.289718 6.325969 0.000000 5 N 5.154495 3.664944 6.246134 2.951735 0.000000 6 N 2.575374 5.346882 8.760169 3.148002 4.821107 7 N 6.013943 4.801370 6.614805 2.799150 1.362780 8 N 7.241879 5.059612 6.490279 4.818243 2.198514 9 N 9.383875 12.886698 15.860869 9.583372 11.096188 10 C 3.910868 2.904508 5.695430 1.415909 2.499102 11 C 2.852556 3.099061 6.396976 2.406619 3.868603 12 C 3.741994 2.980234 6.412303 2.421880 1.458561 13 C 5.065828 2.381306 4.152909 2.433516 2.950943 14 C 3.921484 4.095399 6.409569 2.842863 5.066838 15 C 1.766476 4.159579 7.874684 3.047195 4.337174 16 C 5.270806 1.361553 3.602421 3.753765 3.519271 17 C 6.310239 3.628859 3.625459 2.763302 3.692596 18 C 2.552528 6.283342 10.028428 4.436076 5.692454 19 C 6.574378 2.343098 2.354171 4.888701 4.562106 20 C 7.452834 4.123839 2.364136 4.155914 4.696984 21 C 6.042837 3.890618 6.172709 4.231399 1.347075 22 C 1.723953 6.041474 10.205799 5.188336 5.935801 23 C 7.539409 3.601539 1.349198 5.014816 5.039051 24 C 3.997893 7.662723 11.189653 5.227464 6.633924 25 C 7.157872 5.452123 6.713787 4.049817 2.101156 26 C 4.723090 8.753920 12.495993 6.597910 7.761822 27 C 4.999629 8.094554 11.137088 4.945341 6.708454 28 C 6.100875 10.031176 13.604036 7.520357 8.775086 29 C 6.319460 9.459309 12.361721 6.115051 7.854991 30 C 6.794452 10.355573 13.550026 7.318913 8.823131 31 C 8.221800 11.747764 14.812535 8.544239 10.057222 32 H 2.778311 2.338853 6.100718 3.316643 4.135979 33 H 3.336589 3.898197 7.469251 2.614547 2.077710 34 H 3.494123 2.317787 6.360695 3.368734 2.063731 35 H 4.399893 4.958231 6.961394 2.559080 5.236085 36 H 4.789355 3.902184 5.474885 3.133899 5.219669 37 H 3.804037 4.598471 7.095846 3.870690 5.975582 38 H 5.273432 4.630410 6.424926 0.978404 2.457666 39 H 6.526623 4.507308 4.507500 2.344002 3.880556 40 H 6.969400 2.577448 2.617488 5.860292 5.265193 41 H 8.408942 5.207430 2.604782 4.775337 5.487761 42 H 5.950894 3.520337 6.189098 4.904983 2.135514 43 H 2.455896 6.855604 11.166553 6.235573 6.769162 44 H 8.090083 6.455205 7.223162 4.646744 3.142764 45 H 4.451853 8.726408 12.730358 7.094375 8.009856 46 H 4.933938 7.481123 10.219809 4.020498 6.058821 47 H 6.797204 10.885659 14.594521 8.557802 9.678052 48 H 7.142525 9.936556 12.482635 6.266094 8.156150 6 7 8 9 10 6 N 0.000000 7 N 5.102869 0.000000 8 N 6.975530 2.262445 0.000000 9 N 7.636425 10.688664 12.663117 0.000000 10 C 3.249628 3.007767 4.537289 10.422020 0.000000 11 C 2.506783 4.489718 5.987971 10.084883 1.572280 12 C 3.594263 2.448813 3.626211 10.457467 1.555458 13 C 4.698709 3.473037 4.473447 11.874467 1.542569 14 C 3.052123 5.432599 7.087471 10.152530 2.572151 15 C 1.300038 4.923851 6.534014 8.898504 2.578980 16 C 5.544880 4.368350 4.768231 12.972256 2.584870 17 C 5.535781 3.755803 4.794426 12.279005 2.561115 18 C 1.385073 6.023886 7.786520 6.882854 4.476038 19 C 6.879844 5.297535 5.332831 14.275504 3.879358 20 C 6.873340 4.790226 5.352699 13.638313 3.859007 21 C 6.070789 2.209454 1.328052 12.271975 3.634383 22 C 2.321433 6.536045 8.005929 7.792172 4.860447 23 C 7.429455 5.447360 5.582610 14.554578 4.346232 24 C 2.464409 6.723072 8.614649 5.408752 5.582891 25 C 6.412494 1.326990 1.359061 11.708776 4.165566 26 C 3.758021 7.900856 9.677807 4.843183 6.874592 27 C 2.844487 6.521778 8.595027 4.844091 5.643617 28 C 4.895792 8.752559 10.593690 3.518683 7.974529 29 C 4.232532 7.525504 9.610586 3.519019 6.936785 30 C 5.092771 8.590701 10.569037 2.595947 8.008596 31 C 6.490235 9.717845 11.698905 1.164502 9.327251 32 H 3.335592 5.005395 6.149316 10.970509 2.149292 33 H 2.967492 2.750202 4.168830 9.482825 2.168106 34 H 4.085457 3.319471 3.931563 11.150309 2.198861 35 H 2.834100 5.341071 7.233486 9.379417 2.853390 36 H 4.089961 5.569335 7.056836 11.122435 2.787750 37 H 3.280853 6.432958 8.043223 10.194537 3.519004 38 H 3.805965 1.944639 4.084079 9.746935 1.947588 39 H 5.317880 3.593178 5.012629 11.587240 2.725832 40 H 7.606774 6.133373 5.891274 15.109893 4.740272 41 H 7.618303 5.361595 5.934269 14.054226 4.728922 42 H 6.425423 3.238939 2.155228 12.884459 4.040104 43 H 3.364652 7.403269 8.756584 7.760508 5.882371 44 H 7.115240 2.106027 2.154540 11.859260 5.001922 45 H 4.120292 8.314974 9.934717 5.643132 7.166935 46 H 2.465848 5.784856 7.944321 5.660494 4.864557 47 H 5.860991 9.698866 11.461382 3.501985 8.952316 48 H 4.860084 7.657758 9.804333 3.502614 7.260111 11 12 13 14 15 11 C 0.000000 12 C 2.561647 0.000000 13 C 2.542972 2.545110 0.000000 14 C 1.539893 3.930650 3.090398 0.000000 15 C 1.512665 2.933966 3.901238 2.499186 0.000000 16 C 3.172039 3.120076 1.398568 3.831936 4.512829 17 C 3.594988 3.656526 1.400568 3.659294 4.952752 18 C 3.694752 4.487526 5.952166 4.304447 2.232351 19 C 4.456011 4.424545 2.458276 4.854274 5.853283 20 C 4.770612 4.824189 2.447815 4.712664 6.206390 21 C 4.946695 2.546762 3.677657 6.177029 5.474803 22 C 3.934283 4.642614 6.244083 4.770022 2.452351 23 C 5.093834 5.107734 2.803719 5.200897 6.559785 24 C 4.962464 5.601863 7.087881 5.364400 3.598081 25 C 5.688009 3.498861 4.298442 6.632986 6.186176 26 C 6.196911 6.742960 8.386927 6.642364 4.749034 27 C 5.245656 5.849398 7.102562 5.417758 4.138265 28 C 7.391281 7.869192 9.492111 7.723206 5.999028 29 C 6.610800 7.115590 8.373803 6.694211 5.526585 30 C 7.576470 8.039158 9.493632 7.752642 6.331497 31 C 8.953443 9.360892 10.794166 9.062556 7.744579 32 H 1.093009 2.828361 2.647585 2.153620 2.110683 33 H 2.802827 1.091796 3.480897 4.169285 2.593261 34 H 2.785839 1.089025 2.835205 4.261280 3.162269 35 H 2.176566 4.217822 3.561119 1.090703 2.764265 36 H 2.180650 4.265829 2.718163 1.092606 3.454276 37 H 2.170601 4.724959 4.031862 1.093232 2.722642 38 H 3.239684 2.428125 2.752015 3.809301 3.776879 39 H 3.790204 3.890881 2.135161 3.682534 4.986844 40 H 5.162369 5.107736 3.433507 5.624453 6.488655 41 H 5.655767 5.730776 3.432573 5.422907 7.065763 42 H 5.138382 2.884262 3.978508 6.453153 5.662046 43 H 4.968112 5.527389 7.248491 5.806236 3.511855 44 H 6.536772 4.482852 5.099929 7.352010 7.022305 45 H 6.383577 6.921546 8.655208 6.945890 4.879929 46 H 4.595296 5.251582 6.259377 4.662152 3.732289 47 H 8.329634 8.770324 10.474940 8.696233 6.894701 48 H 7.071991 7.542495 8.619954 7.023945 6.155172 16 17 18 19 20 16 C 0.000000 17 C 2.376055 0.000000 18 C 6.681144 6.870468 0.000000 19 C 1.387707 2.791036 8.042694 0.000000 20 C 2.762609 1.394949 8.206297 2.430570 0.000000 21 C 3.833078 4.353086 6.861121 4.600175 5.047396 22 C 6.704941 7.352221 1.374910 8.057154 8.617393 23 C 2.371223 2.391557 8.696295 1.389619 1.388638 24 C 7.955982 7.851082 1.474283 9.310708 9.222025 25 C 4.976537 4.409823 7.283367 5.661196 5.154794 26 C 9.172609 9.213085 2.517228 10.541038 10.580557 27 C 8.157646 7.633814 2.491394 9.464337 9.008983 28 C 10.370057 10.209714 3.789731 11.731718 11.590886 29 C 9.480385 8.804076 3.773490 10.770526 10.169657 30 C 10.515860 10.033889 4.286930 11.843785 11.411908 31 C 11.862979 11.253178 5.718359 13.176892 12.622077 32 H 2.751334 3.875036 4.322221 3.984890 4.843867 33 H 4.150658 4.513423 3.659233 5.485773 5.770934 34 H 2.899295 4.130320 4.835059 4.175291 5.124305 35 H 4.566402 3.869157 4.129850 5.587281 5.017711 36 H 3.365038 3.038651 5.371966 4.150614 3.878211 37 H 4.545840 4.662424 4.311849 5.510673 5.606967 38 H 4.045187 2.920397 4.973872 5.104998 4.245193 39 H 3.357191 1.083064 6.671833 3.874060 2.149144 40 H 2.155466 3.873978 8.688313 1.083002 3.416554 41 H 3.846352 2.168165 8.977748 3.405842 1.083828 42 H 3.759987 4.836569 7.137465 4.453328 5.408832 43 H 7.626762 8.393740 2.219530 8.967395 9.645257 44 H 5.866347 4.968737 7.985382 6.451053 5.624143 45 H 9.296583 9.604310 2.749337 10.666623 10.945440 46 H 7.398001 6.677000 2.681119 8.660499 8.040977 47 H 11.300004 11.238549 4.663521 12.670101 12.618298 48 H 9.817354 8.883970 4.640235 11.053840 10.217456 21 22 23 24 25 21 C 0.000000 22 C 6.942542 0.000000 23 C 5.133003 8.900295 0.000000 24 C 7.837622 2.544257 9.852146 0.000000 25 C 2.099153 7.727444 5.714010 7.955629 0.000000 26 C 8.889459 3.034181 11.157441 1.407302 9.079841 27 C 7.983970 3.786863 9.814790 1.406735 7.743968 28 C 9.917518 4.420367 12.264839 2.432110 9.891992 29 C 9.111707 4.970849 11.051871 2.432662 8.676549 30 C 10.024873 5.232966 12.224383 2.812806 9.714195 31 C 11.245411 6.640647 13.497252 4.244250 10.782425 32 H 4.990282 4.227281 4.861145 5.705591 6.084059 33 H 3.203528 3.880614 6.150262 4.678950 3.884594 34 H 2.654839 4.679402 5.114547 6.091444 4.152742 35 H 6.456806 4.890961 5.748124 4.940055 6.583621 36 H 6.209775 5.794376 4.341211 6.429997 6.653608 37 H 7.055532 4.628717 5.957106 5.383121 7.647638 38 H 3.703723 5.726493 5.151343 5.656801 3.170796 39 H 4.724468 7.343373 3.376325 7.483702 4.336530 40 H 5.114005 8.551766 2.165285 10.020581 6.410476 41 H 5.825832 9.491189 2.147106 9.898127 5.617392 42 H 1.080704 7.012982 5.219235 8.230468 3.158013 43 H 7.688708 1.079863 9.873481 2.951525 8.541789 44 H 3.144035 8.543507 6.315384 8.515320 1.081190 45 H 9.054648 2.736356 11.400569 2.167735 9.472441 46 H 7.376712 4.054356 8.912982 2.150506 7.029859 47 H 10.772366 5.078144 13.253714 3.414144 10.807225 48 H 9.425433 5.912050 11.203713 3.414976 8.761467 26 27 28 29 30 26 C 0.000000 27 C 2.419347 0.000000 28 C 1.387573 2.794420 0.000000 29 C 2.794948 1.388568 2.431863 0.000000 30 C 2.418707 2.418234 1.406747 1.405464 0.000000 31 C 3.727184 3.727614 2.459319 2.459131 1.431445 32 H 6.830082 6.162133 8.100879 7.544258 8.420589 33 H 5.765585 4.982146 6.865875 6.220329 7.068857 34 H 7.126628 6.542205 8.343248 7.848533 8.669654 35 H 6.278471 4.739015 7.224897 5.929449 7.081720 36 H 7.724753 6.409390 8.790751 7.655110 8.767235 37 H 6.542647 5.589045 7.648181 6.846486 7.787500 38 H 6.987436 5.302329 7.839788 6.376502 7.579828 39 H 8.875237 7.087218 9.764303 8.165027 9.454526 40 H 11.191861 10.283180 12.431504 11.616870 12.633826 41 H 11.281887 9.555544 12.220154 10.639176 11.934110 42 H 9.214213 8.538498 10.322889 9.722639 10.561356 43 H 2.923817 4.330021 4.262573 5.332108 5.310821 44 H 9.637030 8.153127 10.336038 8.962135 10.031603 45 H 1.084338 3.408958 2.131884 3.879183 3.394074 46 H 3.398168 1.083131 3.877506 2.147313 3.402243 47 H 2.148210 3.878775 1.084361 3.414514 2.162372 48 H 3.879452 2.149734 3.414658 1.084508 2.161021 31 32 33 34 35 31 C 0.000000 32 H 9.823646 0.000000 33 H 8.386533 3.254326 0.000000 34 H 10.030321 2.624462 1.777939 0.000000 35 H 8.326980 3.063782 4.292606 4.775562 0.000000 36 H 10.051203 2.499877 4.737217 4.549250 1.775379 37 H 9.101877 2.477906 4.869507 4.901912 1.773649 38 H 8.745935 4.050799 2.623441 3.476017 3.514423 39 H 10.604962 4.337053 4.556862 4.592052 3.575727 40 H 13.993768 4.507492 6.160069 4.655548 6.453374 41 H 13.081912 5.823769 6.625671 6.123389 5.581236 42 H 11.828350 4.954962 3.584141 2.554949 6.889159 43 H 6.647944 5.160283 4.728402 5.469397 5.943543 44 H 11.001262 7.016814 4.781589 5.205335 7.183368 45 H 4.589225 6.862373 5.961264 7.145063 6.741239 46 H 4.603588 5.598046 4.504022 6.040511 3.883553 47 H 2.682096 8.977276 7.748553 9.179436 8.243394 48 H 2.681858 8.072014 6.712160 8.369653 6.144539 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.017534 4.842618 0.000000 39 H 3.203266 4.741835 2.431912 0.000000 40 H 4.947712 6.150119 6.082999 4.956977 0.000000 41 H 4.551742 6.317208 4.792102 2.499095 4.304645 42 H 6.470693 7.231188 4.532386 5.385074 4.751361 43 H 6.825170 5.582811 6.726714 8.406094 9.394146 44 H 7.344519 8.397733 3.697179 4.731303 7.235581 45 H 8.031942 6.752765 7.511451 9.377906 11.228526 46 H 5.583097 4.979111 4.398164 6.073735 9.532210 47 H 9.774705 8.560993 8.867308 10.819954 13.331702 48 H 7.902400 7.259892 6.460956 8.138752 11.958406 41 42 43 44 45 41 H 0.000000 42 H 6.276639 0.000000 43 H 10.537915 7.687681 0.000000 44 H 5.901673 4.174042 9.359333 0.000000 45 H 11.717747 9.257211 2.260146 10.111991 0.000000 46 H 8.540749 7.995272 4.804085 7.414982 4.302798 47 H 13.269413 11.130326 4.709273 11.257730 2.453288 48 H 10.583538 10.125796 6.353599 8.927944 4.963665 46 47 48 46 H 0.000000 47 H 4.961865 0.000000 48 H 2.478445 4.310851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689956 0.0620942 0.0589314 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2757222694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000017 -0.000071 -0.000025 Rot= 1.000000 -0.000069 -0.000005 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2496 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3161 596. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366333 A.U. after 7 cycles NFock= 7 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 0.000008824 -0.000002940 -0.000017611 2 9 0.000008080 -0.000003957 -0.000011836 3 9 -0.000036490 -0.000003402 -0.000008961 4 8 -0.000001642 0.000022427 -0.000006255 5 7 -0.000015481 0.000057823 0.000069258 6 7 -0.000015490 0.000011819 0.000017036 7 7 0.000009024 0.000007411 -0.000016202 8 7 -0.000014021 -0.000014566 -0.000014180 9 7 -0.000022375 0.000000880 0.000008424 10 6 -0.000025396 -0.000040383 0.000026234 11 6 0.000000879 0.000031831 -0.000013063 12 6 -0.000014923 -0.000019107 -0.000041221 13 6 0.000005126 0.000001357 -0.000006592 14 6 -0.000004638 0.000006055 0.000010332 15 6 0.000001854 -0.000007558 -0.000010671 16 6 0.000033631 -0.000002437 0.000013160 17 6 0.000009617 0.000003716 0.000004834 18 6 0.000032150 0.000002020 0.000005282 19 6 -0.000049664 -0.000001104 -0.000040341 20 6 -0.000016773 -0.000000424 -0.000006247 21 6 0.000015099 -0.000047663 0.000001106 22 6 -0.000010356 -0.000007359 -0.000006869 23 6 0.000057314 0.000001051 0.000039842 24 6 -0.000010864 -0.000010002 -0.000010592 25 6 0.000028295 -0.000002798 -0.000002818 26 6 -0.000006102 0.000012359 -0.000017812 27 6 -0.000000192 -0.000015377 0.000028357 28 6 -0.000015262 0.000001764 -0.000021926 29 6 0.000011058 0.000004854 0.000003277 30 6 -0.000004666 0.000000747 0.000010041 31 6 0.000038113 0.000007059 -0.000017375 32 1 -0.000005324 -0.000012582 0.000010471 33 1 0.000002637 0.000004490 -0.000005788 34 1 0.000000879 0.000001414 0.000008397 35 1 -0.000001981 -0.000000548 -0.000000722 36 1 -0.000005876 -0.000000302 -0.000010219 37 1 0.000004008 -0.000004860 -0.000007902 38 1 0.000003310 0.000001974 0.000004711 39 1 -0.000002863 0.000005777 0.000000208 40 1 0.000007624 -0.000001240 0.000003256 41 1 0.000005198 0.000003811 0.000003930 42 1 0.000000548 0.000002777 0.000015644 43 1 0.000002101 -0.000006035 -0.000001004 44 1 -0.000003711 0.000005185 0.000006618 45 1 0.000000923 -0.000000462 0.000010758 46 1 -0.000003138 0.000004239 -0.000006119 47 1 0.000000640 -0.000000893 -0.000000286 48 1 0.000000298 0.000003155 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069258 RMS 0.000016980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039675 RMS 0.000008959 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= -1.88D-07 DEPred=-1.65D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.14D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00241 0.00351 0.00545 0.00664 Eigenvalues --- 0.00748 0.00961 0.01177 0.01460 0.01597 Eigenvalues --- 0.01613 0.01697 0.01745 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02364 0.02435 0.02443 0.02853 0.02920 Eigenvalues --- 0.03726 0.03866 0.04825 0.04957 0.05213 Eigenvalues --- 0.05511 0.05534 0.05626 0.05838 0.06127 Eigenvalues --- 0.06768 0.07542 0.08211 0.09382 0.12865 Eigenvalues --- 0.14721 0.15934 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16022 0.16085 0.16105 0.16216 0.17117 Eigenvalues --- 0.17645 0.18963 0.19184 0.21951 0.22222 Eigenvalues --- 0.22575 0.22850 0.23502 0.23691 0.24117 Eigenvalues --- 0.24453 0.24627 0.24653 0.24973 0.24989 Eigenvalues --- 0.25002 0.25266 0.25631 0.25673 0.26039 Eigenvalues --- 0.26771 0.27282 0.28258 0.28520 0.29716 Eigenvalues --- 0.30898 0.31882 0.33144 0.33207 0.34424 Eigenvalues --- 0.34521 0.34656 0.34720 0.34866 0.35088 Eigenvalues --- 0.35286 0.35435 0.35442 0.35523 0.35584 Eigenvalues --- 0.35632 0.35671 0.35734 0.35927 0.36037 Eigenvalues --- 0.36679 0.39779 0.40878 0.41151 0.41785 Eigenvalues --- 0.42365 0.42986 0.43435 0.44876 0.45508 Eigenvalues --- 0.45797 0.46161 0.46509 0.46973 0.47130 Eigenvalues --- 0.47143 0.47930 0.48192 0.49192 0.51104 Eigenvalues --- 0.52198 0.52655 0.54079 0.55509 0.61322 Eigenvalues --- 0.62062 0.66226 1.27246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.94385461D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33106 -0.61800 -0.79335 -0.06318 0.09279 RFO-DIIS coefs: 0.01084 0.03984 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00322514 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000823 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 3.33816 -0.00001 0.00039 -0.00015 0.00024 3.33839 R2 3.25780 -0.00001 -0.00014 0.00004 -0.00010 3.25770 R3 2.57296 -0.00001 0.00005 -0.00002 0.00003 2.57299 R4 2.54961 0.00004 -0.00008 0.00006 -0.00002 2.54959 R5 2.67568 0.00001 -0.00018 0.00007 -0.00011 2.67557 R6 1.84892 -0.00000 -0.00007 0.00004 -0.00003 1.84889 R7 2.57528 0.00002 -0.00018 0.00009 -0.00009 2.57519 R8 2.75628 -0.00000 -0.00004 0.00003 -0.00001 2.75627 R9 2.54560 -0.00004 0.00010 -0.00007 0.00003 2.54563 R10 2.45671 -0.00001 -0.00005 0.00000 -0.00005 2.45667 R11 2.61741 0.00001 0.00014 -0.00002 0.00012 2.61753 R12 2.50765 -0.00002 -0.00001 -0.00002 -0.00003 2.50761 R13 2.50966 0.00001 0.00003 -0.00001 0.00002 2.50967 R14 2.56825 0.00001 0.00012 -0.00003 0.00009 2.56834 R15 2.20059 -0.00002 0.00007 -0.00004 0.00003 2.20062 R16 2.97118 -0.00001 0.00001 -0.00002 -0.00001 2.97117 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91503 -0.00002 -0.00003 0.00002 -0.00000 2.91503 R19 2.90998 -0.00000 -0.00011 0.00006 -0.00005 2.90992 R20 2.85852 0.00000 -0.00012 0.00006 -0.00007 2.85846 R21 2.06549 0.00002 -0.00005 0.00003 -0.00001 2.06547 R22 2.06319 0.00000 -0.00001 0.00002 0.00000 2.06320 R23 2.05796 0.00000 -0.00003 0.00002 -0.00001 2.05795 R24 2.64291 -0.00001 -0.00016 0.00005 -0.00012 2.64279 R25 2.64669 -0.00001 0.00013 -0.00004 0.00009 2.64678 R26 2.06113 -0.00000 0.00005 -0.00003 0.00003 2.06116 R27 2.06473 0.00001 -0.00002 0.00002 0.00000 2.06473 R28 2.06591 0.00001 -0.00000 0.00001 0.00001 2.06591 R29 2.62239 0.00003 0.00001 0.00003 0.00004 2.62243 R30 2.63607 0.00001 -0.00009 0.00004 -0.00005 2.63602 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00001 2.04669 R32 2.59820 -0.00000 -0.00001 -0.00001 -0.00002 2.59818 R33 2.78599 -0.00001 -0.00004 0.00001 -0.00003 2.78596 R34 2.62600 -0.00003 -0.00000 -0.00004 -0.00004 2.62596 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00010 -0.00003 0.00007 2.62422 R37 2.04814 -0.00000 0.00000 -0.00001 -0.00000 2.04814 R38 2.04224 0.00001 -0.00004 0.00003 -0.00001 2.04222 R39 2.04065 0.00000 -0.00004 0.00002 -0.00002 2.04063 R40 2.65942 -0.00001 0.00007 -0.00004 0.00003 2.65945 R41 2.65834 -0.00002 -0.00003 0.00002 -0.00002 2.65833 R42 2.04315 0.00000 -0.00002 0.00001 -0.00001 2.04314 R43 2.62213 0.00000 0.00010 -0.00005 0.00005 2.62218 R44 2.04910 0.00001 -0.00009 0.00006 -0.00003 2.04907 R45 2.62401 0.00001 0.00001 -0.00000 0.00001 2.62402 R46 2.04682 0.00001 0.00001 -0.00000 0.00000 2.04682 R47 2.65837 -0.00001 -0.00003 0.00000 -0.00002 2.65834 R48 2.04914 0.00000 -0.00005 0.00002 -0.00003 2.04912 R49 2.65594 -0.00001 0.00004 -0.00002 0.00001 2.65595 R50 2.04942 -0.00000 -0.00005 0.00002 -0.00003 2.04939 R51 2.70504 0.00002 -0.00007 0.00005 -0.00002 2.70501 A1 1.55792 0.00001 -0.00012 0.00007 -0.00005 1.55787 A2 1.87542 -0.00000 -0.00001 0.00001 0.00000 1.87543 A3 2.10150 -0.00004 -0.00003 -0.00004 -0.00006 2.10144 A4 1.90661 0.00002 -0.00006 0.00008 0.00002 1.90663 A5 2.27496 0.00002 0.00010 -0.00005 0.00005 2.27500 A6 1.96251 0.00001 -0.00006 0.00008 0.00001 1.96252 A7 1.79292 -0.00001 0.00005 -0.00004 0.00001 1.79293 A8 1.79304 0.00001 -0.00018 0.00012 -0.00006 1.79298 A9 1.87060 0.00001 0.00009 -0.00004 0.00005 1.87065 A10 1.90414 -0.00002 0.00015 -0.00010 0.00005 1.90419 A11 1.93052 0.00000 -0.00005 0.00011 0.00006 1.93057 A12 1.91935 0.00001 -0.00009 0.00001 -0.00008 1.91926 A13 1.91025 -0.00001 -0.00010 0.00004 -0.00006 1.91018 A14 1.92815 0.00001 0.00000 -0.00001 -0.00001 1.92814 A15 1.94558 -0.00000 0.00007 -0.00002 0.00005 1.94563 A16 1.97962 0.00000 -0.00006 0.00005 -0.00002 1.97961 A17 1.85167 0.00000 -0.00017 0.00009 -0.00008 1.85159 A18 1.91830 0.00001 -0.00008 0.00007 -0.00001 1.91829 A19 1.89494 -0.00000 -0.00000 -0.00004 -0.00004 1.89490 A20 1.86920 -0.00000 0.00025 -0.00016 0.00010 1.86930 A21 1.95451 -0.00000 -0.00017 0.00014 -0.00003 1.95447 A22 1.88934 -0.00001 0.00003 -0.00005 -0.00002 1.88932 A23 1.87304 0.00000 0.00022 -0.00015 0.00007 1.87311 A24 1.89725 0.00000 -0.00010 0.00009 -0.00001 1.89725 A25 1.94221 0.00000 0.00012 -0.00008 0.00004 1.94225 A26 1.90636 0.00000 -0.00010 0.00005 -0.00006 1.90630 A27 2.14566 -0.00002 0.00030 -0.00018 0.00013 2.14579 A28 2.10989 0.00002 -0.00020 0.00014 -0.00005 2.10984 A29 2.02762 0.00000 -0.00011 0.00004 -0.00007 2.02755 A30 1.92863 -0.00000 0.00017 -0.00006 0.00011 1.92874 A31 1.93231 0.00000 -0.00005 0.00004 -0.00001 1.93231 A32 1.91782 0.00001 -0.00007 0.00006 -0.00002 1.91780 A33 1.89912 -0.00000 -0.00002 -0.00002 -0.00003 1.89908 A34 1.89560 -0.00000 -0.00003 -0.00001 -0.00005 1.89556 A35 1.88948 -0.00000 0.00000 -0.00001 -0.00001 1.88948 A36 1.97871 -0.00001 0.00004 -0.00006 -0.00002 1.97869 A37 2.10662 -0.00001 -0.00024 0.00007 -0.00017 2.10645 A38 2.19721 0.00002 0.00020 -0.00001 0.00019 2.19740 A39 2.08128 -0.00001 0.00000 -0.00003 -0.00002 2.08125 A40 2.04054 0.00001 -0.00010 0.00005 -0.00005 2.04050 A41 2.16136 -0.00000 0.00010 -0.00002 0.00007 2.16143 A42 2.13344 -0.00001 0.00006 -0.00003 0.00003 2.13347 A43 2.05949 0.00001 0.00010 -0.00002 0.00008 2.05957 A44 2.09023 0.00000 -0.00016 0.00005 -0.00011 2.09012 A45 1.99863 -0.00001 -0.00004 -0.00002 -0.00006 1.99857 A46 2.07734 -0.00000 -0.00006 0.00004 -0.00002 2.07732 A47 2.20721 0.00001 0.00010 -0.00001 0.00008 2.20729 A48 2.04640 -0.00000 0.00004 -0.00003 0.00001 2.04641 A49 2.11158 -0.00001 -0.00001 -0.00002 -0.00003 2.11155 A50 2.12520 0.00001 -0.00002 0.00005 0.00002 2.12522 A51 2.06726 -0.00000 0.00003 -0.00001 0.00002 2.06728 A52 2.12075 -0.00000 -0.00000 -0.00001 -0.00002 2.12073 A53 2.09517 0.00000 -0.00002 0.00002 -0.00000 2.09517 A54 1.92921 -0.00002 0.00012 -0.00011 0.00001 1.92923 A55 2.14353 0.00002 -0.00017 0.00011 -0.00006 2.14347 A56 2.21042 0.00000 0.00005 0.00000 0.00005 2.21047 A57 1.92697 -0.00000 0.00018 -0.00006 0.00012 1.92709 A58 2.10425 -0.00000 -0.00030 0.00009 -0.00020 2.10404 A59 2.25196 0.00000 0.00012 -0.00003 0.00009 2.25204 A60 2.06868 -0.00000 0.00009 -0.00004 0.00006 2.06874 A61 2.08424 -0.00000 0.00002 -0.00002 0.00000 2.08424 A62 2.13027 0.00001 -0.00011 0.00005 -0.00006 2.13021 A63 2.12462 0.00001 0.00017 -0.00007 0.00011 2.12473 A64 2.08903 0.00000 -0.00011 0.00007 -0.00003 2.08900 A65 2.06953 -0.00001 -0.00007 -0.00000 -0.00007 2.06946 A66 2.00296 -0.00001 0.00007 -0.00005 0.00003 2.00299 A67 2.12311 0.00001 -0.00003 0.00003 0.00001 2.12311 A68 2.15711 0.00000 -0.00005 0.00002 -0.00003 2.15708 A69 2.11120 0.00000 0.00003 -0.00001 0.00002 2.11122 A70 2.10076 -0.00000 0.00013 -0.00002 0.00011 2.10087 A71 2.07121 -0.00000 -0.00015 0.00002 -0.00013 2.07108 A72 2.11147 0.00001 0.00010 -0.00001 0.00008 2.11155 A73 2.07515 0.00000 -0.00006 0.00003 -0.00003 2.07512 A74 2.09657 -0.00001 -0.00003 -0.00002 -0.00005 2.09652 A75 2.09259 0.00001 -0.00004 0.00005 0.00000 2.09259 A76 2.09784 -0.00001 0.00001 -0.00004 -0.00002 2.09782 A77 2.09275 -0.00000 0.00003 -0.00001 0.00002 2.09277 A78 2.09227 0.00000 -0.00007 0.00003 -0.00004 2.09223 A79 2.09868 -0.00000 0.00005 -0.00002 0.00002 2.09870 A80 2.09223 -0.00000 0.00002 -0.00000 0.00002 2.09225 A81 2.08931 -0.00001 0.00006 -0.00005 0.00001 2.08932 A82 2.09629 0.00001 -0.00006 0.00004 -0.00001 2.09627 A83 2.09759 0.00001 -0.00000 0.00001 0.00001 2.09760 A84 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 A85 3.14134 -0.00001 -0.00018 0.00000 -0.00018 3.14116 D1 0.00667 0.00000 -0.00010 0.00021 0.00011 0.00678 D2 3.11194 0.00000 -0.00006 0.00023 0.00017 3.11211 D3 -0.00356 -0.00000 0.00026 -0.00033 -0.00007 -0.00363 D4 3.13436 0.00000 0.00064 -0.00008 0.00056 3.13492 D5 -2.80089 -0.00000 0.00014 0.00006 0.00020 -2.80069 D6 -0.72334 0.00000 0.00017 -0.00001 0.00016 -0.72318 D7 1.40101 0.00001 0.00024 -0.00002 0.00022 1.40123 D8 3.12430 -0.00001 0.00052 -0.00004 0.00048 3.12477 D9 -0.00243 -0.00000 -0.00041 0.00037 -0.00005 -0.00248 D10 -0.98607 0.00000 -0.00005 -0.00013 -0.00017 -0.98624 D11 1.10520 -0.00000 -0.00026 0.00004 -0.00021 1.10499 D12 -3.12239 -0.00000 -0.00024 -0.00001 -0.00025 -3.12264 D13 2.13710 -0.00001 0.00111 -0.00063 0.00048 2.13758 D14 -2.05481 -0.00001 0.00090 -0.00046 0.00043 -2.05437 D15 0.00079 -0.00001 0.00091 -0.00051 0.00040 0.00118 D16 -0.00238 0.00001 0.00018 0.00011 0.00029 -0.00208 D17 -3.13830 0.00000 0.00003 -0.00014 -0.00011 -3.13841 D18 -3.12714 0.00002 -0.00087 0.00057 -0.00030 -3.12744 D19 0.02011 0.00001 -0.00103 0.00033 -0.00070 0.01942 D20 -0.00782 0.00000 -0.00008 -0.00002 -0.00011 -0.00792 D21 -3.11085 -0.00000 -0.00012 -0.00005 -0.00017 -3.11102 D22 0.00508 -0.00000 0.00029 -0.00025 0.00005 0.00513 D23 -3.13400 -0.00000 -0.00006 -0.00009 -0.00014 -3.13415 D24 0.00657 -0.00001 0.00053 -0.00074 -0.00022 0.00636 D25 -3.13940 0.00000 0.00004 0.00009 0.00013 -3.13927 D26 0.00594 -0.00001 0.00013 -0.00052 -0.00039 0.00554 D27 -3.14159 -0.00000 0.00029 -0.00027 0.00002 -3.14157 D28 -0.00798 0.00001 -0.00042 0.00081 0.00039 -0.00759 D29 3.13809 0.00000 0.00007 -0.00004 0.00003 3.13812 D30 -0.92759 -0.00001 -0.00001 -0.00026 -0.00027 -0.92786 D31 1.24879 -0.00000 -0.00011 -0.00015 -0.00026 1.24853 D32 -2.98734 -0.00001 0.00006 -0.00026 -0.00020 -2.98754 D33 -2.99530 0.00000 -0.00019 -0.00012 -0.00032 -2.99562 D34 -0.81893 0.00001 -0.00029 -0.00001 -0.00030 -0.81923 D35 1.22813 0.00001 -0.00012 -0.00012 -0.00025 1.22788 D36 1.16670 -0.00001 -0.00007 -0.00014 -0.00021 1.16648 D37 -2.94011 -0.00000 -0.00017 -0.00003 -0.00020 -2.94031 D38 -0.89306 -0.00000 -0.00000 -0.00014 -0.00014 -0.89320 D39 1.14807 -0.00001 0.00018 -0.00036 -0.00018 1.14789 D40 -0.93856 -0.00000 0.00032 -0.00045 -0.00013 -0.93869 D41 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3.09556 D59 1.00955 -0.00000 -0.00041 0.00016 -0.00026 1.00929 D60 -3.12132 0.00000 -0.00069 0.00035 -0.00034 -3.12166 D61 1.05652 0.00000 -0.00075 0.00038 -0.00036 1.05616 D62 -1.02976 0.00000 -0.00067 0.00033 -0.00034 -1.03011 D63 1.96109 0.00000 0.00040 0.00004 0.00044 1.96154 D64 -1.22166 0.00000 0.00044 0.00007 0.00052 -1.22115 D65 -2.13106 0.00000 0.00038 0.00011 0.00049 -2.13057 D66 0.96937 0.00000 0.00042 0.00014 0.00056 0.96993 D67 -0.07570 -0.00000 0.00048 0.00001 0.00049 -0.07521 D68 3.02473 0.00000 0.00052 0.00004 0.00056 3.02529 D69 -0.00156 -0.00000 0.00003 -0.00003 0.00000 -0.00155 D70 3.14113 0.00000 0.00014 -0.00012 0.00003 3.14115 D71 3.13571 -0.00000 -0.00026 0.00016 -0.00009 3.13562 D72 -0.00479 -0.00000 -0.00014 0.00008 -0.00007 -0.00485 D73 -3.14148 -0.00000 -0.00013 0.00010 -0.00004 -3.14152 D74 0.00758 -0.00000 -0.00013 0.00007 -0.00006 0.00752 D75 0.00434 0.00000 0.00014 -0.00009 0.00005 0.00439 D76 -3.12979 -0.00000 0.00015 -0.00012 0.00003 -3.12976 D77 -3.13866 0.00000 0.00016 -0.00010 0.00006 -3.13860 D78 0.00305 0.00000 0.00017 -0.00009 0.00007 0.00313 D79 0.00187 0.00000 0.00005 -0.00001 0.00004 0.00191 D80 -3.13961 0.00000 0.00006 -0.00001 0.00005 -3.13956 D81 -0.00110 -0.00000 -0.00005 0.00004 -0.00001 -0.00111 D82 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13290 0.00000 -0.00006 0.00007 0.00001 3.13291 D84 -0.00733 0.00000 -0.00001 0.00003 0.00002 -0.00730 D85 0.00008 0.00000 -0.00036 0.00040 0.00003 0.00011 D86 -3.13744 -0.00000 -0.00079 0.00012 -0.00067 -3.13811 D87 3.13895 0.00000 0.00002 0.00023 0.00024 3.13919 D88 0.00143 -0.00000 -0.00041 -0.00005 -0.00046 0.00097 D89 -3.06921 -0.00001 -0.00525 -0.00049 -0.00574 -3.07495 D90 0.07285 -0.00001 -0.00535 -0.00038 -0.00573 0.06713 D91 0.07522 -0.00001 -0.00564 -0.00031 -0.00596 0.06926 D92 -3.06590 -0.00001 -0.00575 -0.00020 -0.00594 -3.07185 D93 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14136 D94 0.00174 0.00000 0.00005 -0.00004 0.00001 0.00175 D95 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00011 D96 -3.13997 0.00000 0.00005 -0.00005 -0.00000 -3.13997 D97 3.14102 -0.00000 0.00003 -0.00005 -0.00002 3.14100 D98 -0.00210 -0.00000 -0.00005 0.00002 -0.00002 -0.00212 D99 -0.00192 -0.00000 -0.00002 -0.00001 -0.00003 -0.00195 D100 3.13815 0.00000 -0.00010 0.00006 -0.00003 3.13811 D101 -3.13794 -0.00000 -0.00035 0.00003 -0.00032 -3.13826 D102 0.00898 -0.00000 -0.00076 0.00002 -0.00075 0.00824 D103 0.00319 -0.00000 -0.00025 -0.00009 -0.00033 0.00286 D104 -3.13307 -0.00000 -0.00066 -0.00010 -0.00076 -3.13384 D105 3.13873 0.00000 0.00027 -0.00003 0.00024 3.13897 D106 -0.00101 -0.00000 0.00024 -0.00006 0.00019 -0.00082 D107 -0.00241 0.00000 0.00017 0.00009 0.00025 -0.00215 D108 3.14104 0.00000 0.00015 0.00006 0.00020 3.14124 D109 -0.00184 0.00000 0.00014 0.00004 0.00018 -0.00167 D110 -3.14078 -0.00000 -0.00002 0.00000 -0.00002 -3.14080 D111 3.13451 0.00000 0.00055 0.00005 0.00060 3.13511 D112 -0.00443 0.00000 0.00039 0.00002 0.00040 -0.00403 D113 0.00029 -0.00000 0.00001 -0.00004 -0.00002 0.00027 D114 -3.14026 -0.00000 -0.00007 -0.00003 -0.00010 -3.14036 D115 3.14001 0.00000 0.00004 -0.00001 0.00003 3.14004 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00033 0.00000 0.00004 0.00002 0.00006 -0.00028 D118 -3.14108 -0.00000 -0.00002 -0.00002 -0.00004 -3.14112 D119 3.13861 0.00000 0.00020 0.00005 0.00025 3.13887 D120 -0.00213 0.00000 0.00014 0.00001 0.00015 -0.00198 D121 0.00110 -0.00000 -0.00012 -0.00002 -0.00014 0.00097 D122 -3.14134 -0.00000 -0.00005 0.00002 -0.00003 -3.14137 D123 -3.14152 -0.00000 -0.00003 -0.00002 -0.00006 -3.14158 D124 -0.00078 0.00000 0.00003 0.00001 0.00004 -0.00073 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.021447 0.000006 NO RMS Displacement 0.003225 0.000004 NO Predicted change in Energy=-1.885398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764167 -1.776030 2.575010 2 9 0 -3.578839 -1.135166 1.744297 3 9 0 -7.048778 -1.130903 -1.421307 4 8 0 -0.881804 0.271493 -1.280457 5 7 0 -2.122532 2.065181 0.708363 6 7 0 1.551302 -1.021093 0.241894 7 7 0 -1.800971 2.769028 -0.413347 8 7 0 -3.445207 3.821207 0.730444 9 7 0 8.666185 1.000921 -1.656573 10 6 0 -1.573418 -0.218151 -0.146196 11 6 0 -0.893359 -1.575651 0.262174 12 6 0 -1.443150 0.810949 1.012883 13 6 0 -3.058210 -0.468074 -0.481524 14 6 0 -0.817831 -2.549013 -0.928644 15 6 0 0.479641 -1.400700 0.872349 16 6 0 -3.987867 -0.909647 0.465349 17 6 0 -3.546682 -0.263777 -1.778205 18 6 0 2.665908 -0.991787 1.063723 19 6 0 -5.327218 -1.139866 0.184411 20 6 0 -4.883421 -0.480835 -2.112602 21 6 0 -3.102853 2.709231 1.370797 22 6 0 2.426211 -1.370125 2.363628 23 6 0 -5.751517 -0.915443 -1.119654 24 6 0 3.960811 -0.571513 0.497991 25 6 0 -2.625260 3.807202 -0.353376 26 6 0 5.144216 -0.596103 1.259237 27 6 0 4.028333 -0.131741 -0.836519 28 6 0 6.353845 -0.193161 0.711637 29 6 0 5.233163 0.273110 -1.395642 30 6 0 6.407387 0.245883 -0.623758 31 6 0 7.652909 0.662025 -1.193405 32 1 0 -1.533245 -2.015636 1.031336 33 1 0 -0.384733 1.025580 1.173223 34 1 0 -1.874312 0.424262 1.935125 35 1 0 -0.168876 -2.148907 -1.708668 36 1 0 -1.810864 -2.721245 -1.350561 37 1 0 -0.414622 -3.509994 -0.598340 38 1 0 -1.072959 1.228489 -1.350204 39 1 0 -2.849505 0.067517 -2.537946 40 1 0 -6.007967 -1.480248 0.954873 41 1 0 -5.248729 -0.319183 -3.120124 42 1 0 -3.523322 2.342237 2.296232 43 1 0 3.115566 -1.429740 3.192676 44 1 0 -2.627298 4.574631 -1.114960 45 1 0 5.126971 -0.936593 2.288567 46 1 0 3.120749 -0.111008 -1.427312 47 1 0 7.258271 -0.217873 1.309307 48 1 0 5.271312 0.611074 -2.425423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467941 0.000000 3 F 8.799367 4.696971 0.000000 4 O 4.665426 4.289735 6.325988 0.000000 5 N 5.154833 3.665544 6.246467 2.951631 0.000000 6 N 2.575451 5.346829 8.760118 3.147751 4.820761 7 N 6.013964 4.801976 6.615507 2.799005 1.362731 8 N 7.242260 5.060770 6.491468 4.818219 2.198542 9 N 9.384010 12.886792 15.860646 9.583195 11.096034 10 C 3.911043 2.904581 5.695489 1.415850 2.499080 11 C 2.852500 3.098793 6.396960 2.406613 3.868540 12 C 3.742319 2.980520 6.412421 2.421885 1.458558 13 C 5.065937 2.381249 4.152971 2.433516 2.951052 14 C 3.921201 4.094722 6.409248 2.843083 5.066835 15 C 1.766602 4.159575 7.874690 3.047021 4.337110 16 C 5.270969 1.361569 3.602444 3.753739 3.519678 17 C 6.310373 3.628824 3.625460 2.763303 3.692596 18 C 2.552576 6.283360 10.028452 4.435913 5.692143 19 C 6.574545 2.343095 2.354183 4.888710 4.562550 20 C 7.452952 4.123803 2.364159 4.155888 4.697079 21 C 6.043306 3.891716 6.173557 4.231403 1.347089 22 C 1.723900 6.041474 10.205801 5.188182 5.935680 23 C 7.539582 3.601530 1.349186 5.014856 5.039375 24 C 3.997926 7.662723 11.189624 5.227280 6.633512 25 C 7.157942 5.453122 6.715123 4.049735 2.101109 26 C 4.723168 8.753146 12.495617 6.596642 7.758320 27 C 4.999700 8.095465 11.137446 4.946628 6.711651 28 C 6.100995 10.030552 13.603644 7.519239 8.772062 29 C 6.319572 9.460119 12.361958 6.116052 7.857773 30 C 6.794570 10.355660 13.549908 7.318758 8.822919 31 C 8.221912 11.747858 14.812364 8.544087 10.057078 32 H 2.778209 2.338375 6.100763 3.316583 4.135775 33 H 3.336765 3.898366 7.469371 2.614627 2.077693 34 H 3.494611 2.318112 6.360761 3.368736 2.063777 35 H 4.399944 4.957670 6.960745 2.559290 5.236157 36 H 4.788979 3.901221 5.474481 3.134414 5.219787 37 H 3.803463 4.597829 7.095729 3.870812 5.975534 38 H 5.273469 4.630576 6.425123 0.978390 2.457510 39 H 6.526838 4.507325 4.507437 2.344085 3.880422 40 H 6.969514 2.577388 2.617549 5.860277 5.265685 41 H 8.409035 5.207393 2.604812 4.775281 5.487769 42 H 5.951504 3.521370 6.189640 4.904926 2.135486 43 H 2.455708 6.855628 11.166559 6.235550 6.769339 44 H 8.090044 6.456203 7.224712 4.646626 3.142711 45 H 4.452051 8.725067 12.729878 7.092445 8.003935 46 H 4.934000 7.482812 10.220543 4.023469 6.065385 47 H 6.797297 10.884558 14.593887 8.556119 9.673310 48 H 7.142615 9.937862 12.483083 6.267942 8.161125 6 7 8 9 10 6 N 0.000000 7 N 5.102165 0.000000 8 N 6.975074 2.262488 0.000000 9 N 7.636379 10.687991 12.662452 0.000000 10 C 3.249493 3.007721 4.537456 10.421940 0.000000 11 C 2.506853 4.489579 5.988095 10.084899 1.572276 12 C 3.594098 2.448722 3.626246 10.457568 1.555468 13 C 4.698592 3.473346 4.473988 11.874347 1.542568 14 C 3.052456 5.432647 7.087693 10.152756 2.572169 15 C 1.300013 4.923498 6.533979 8.898468 2.578935 16 C 5.544794 4.368898 4.769249 12.972195 2.584902 17 C 5.535681 3.756095 4.794863 12.278777 2.561114 18 C 1.385139 6.023162 7.785995 6.882893 4.475970 19 C 6.879786 5.298225 5.334076 14.275417 3.879417 20 C 6.873223 4.790676 5.353405 13.638013 3.859000 21 C 6.070494 2.209444 1.328062 12.271656 3.634557 22 C 2.321432 6.535537 8.005672 7.792378 4.860380 23 C 7.429410 5.448028 5.583707 14.554410 4.346303 24 C 2.464436 6.722193 8.613892 5.408811 5.582789 25 C 6.411742 1.326972 1.359108 11.707701 4.165664 26 C 3.758276 7.896662 9.673182 4.843212 6.873478 27 C 2.844223 6.524900 8.598545 4.844077 5.644788 28 C 4.895973 8.748781 10.589473 3.518688 7.973581 29 C 4.232326 7.528184 9.613706 3.519010 6.937723 30 C 5.092754 8.589975 10.568369 2.595950 8.008536 31 C 6.490191 9.717191 11.698282 1.164518 9.327190 32 H 3.335681 5.005177 6.149380 10.970545 2.149220 33 H 2.967234 2.750008 4.168703 9.483010 2.168111 34 H 4.085451 3.319432 3.931693 11.150556 2.198893 35 H 2.834725 5.341130 7.233663 9.379895 2.853397 36 H 4.090304 5.569701 7.057290 11.122801 2.787895 37 H 3.281079 6.432908 8.043421 10.194571 3.519016 38 H 3.805541 1.944469 4.083974 9.746619 1.947528 39 H 5.317864 3.593259 5.012727 11.587026 2.725889 40 H 7.606688 6.134100 5.892668 15.109817 4.740302 41 H 7.618153 5.361970 5.934846 14.053806 4.728886 42 H 6.425271 3.238898 2.155260 12.884404 4.040194 43 H 3.364674 7.403066 8.756642 7.760973 5.882396 44 H 7.114343 2.106010 2.154562 11.857803 5.001992 45 H 4.120852 8.308330 9.927067 5.643061 7.165155 46 H 2.465292 5.791895 7.951729 5.660460 4.867025 47 H 5.861231 9.693244 11.454855 3.502017 8.950822 48 H 4.859735 7.663054 9.810309 3.502609 7.261737 11 12 13 14 15 11 C 0.000000 12 C 2.561580 0.000000 13 C 2.542910 2.545108 0.000000 14 C 1.539866 3.930635 3.090230 0.000000 15 C 1.512630 2.933984 3.901174 2.499126 0.000000 16 C 3.171880 3.120229 1.398505 3.831432 4.512805 17 C 3.595036 3.656508 1.400615 3.659329 4.952707 18 C 3.694829 4.487404 5.952109 4.304755 2.232397 19 C 4.455902 4.424707 2.458286 4.853778 5.853282 20 C 4.770616 4.824192 2.447851 4.712552 6.206329 21 C 4.946829 2.546801 3.678092 6.177207 5.474874 22 C 3.934195 4.642580 6.243994 4.769972 2.452342 23 C 5.093822 5.107854 2.803792 5.200605 6.559793 24 C 4.962547 5.601706 7.087793 5.364813 3.598089 25 C 5.688012 3.498797 4.299053 6.633189 6.185875 26 C 6.197255 6.740466 8.386086 6.644297 4.749244 27 C 5.245479 5.852015 7.103396 5.416363 4.138080 28 C 7.391567 7.867154 9.491364 7.724862 5.999188 29 C 6.610639 7.117824 8.374475 6.693055 5.526427 30 C 7.576526 8.039205 9.493550 7.752946 6.331488 31 C 8.953469 9.360992 10.794071 9.062797 7.744543 32 H 1.093001 2.828080 2.647491 2.153562 2.110719 33 H 2.802697 1.091797 3.480901 4.169308 2.593164 34 H 2.785801 1.089018 2.835150 4.261184 3.162447 35 H 2.176630 4.217980 3.560805 1.090717 2.764423 36 H 2.180623 4.265850 2.718065 1.092608 3.454212 37 H 2.170566 4.724876 4.031808 1.093235 2.722454 38 H 3.239633 2.428078 2.752118 3.809505 3.776632 39 H 3.790406 3.890875 2.135248 3.682904 4.986881 40 H 5.162184 5.107886 3.433482 5.623825 6.488620 41 H 5.655784 5.730739 3.432601 5.422876 7.065673 42 H 5.138477 2.884258 3.978707 6.453204 5.662220 43 H 4.967958 5.527574 7.248452 5.806002 3.511817 44 H 6.536743 4.482770 5.100569 7.352223 7.021897 45 H 6.384280 6.917207 8.653907 6.949173 4.880445 46 H 4.594845 5.256779 6.261114 4.658856 3.731916 47 H 8.330013 8.767044 10.473751 8.698624 6.894914 48 H 7.071641 7.546250 8.621151 7.021691 6.154888 16 17 18 19 20 16 C 0.000000 17 C 2.375989 0.000000 18 C 6.681132 6.870432 0.000000 19 C 1.387728 2.791004 8.042710 0.000000 20 C 2.762558 1.394922 8.206247 2.430545 0.000000 21 C 3.833975 4.353386 6.860790 4.601180 5.047872 22 C 6.704916 7.352158 1.374899 8.057150 8.617319 23 C 2.371229 2.391580 8.696322 1.389597 1.388676 24 C 7.955934 7.851002 1.474266 9.310685 9.221923 25 C 4.977516 4.410445 7.282508 5.662444 5.155718 26 C 9.171887 9.212394 2.517301 10.540487 10.579986 27 C 8.158398 7.634465 2.491346 9.464933 9.009418 28 C 10.369427 10.209052 3.789809 11.731217 11.590308 29 C 9.481013 8.804560 3.773492 10.771013 10.169943 30 C 10.515831 10.033743 4.286967 11.843749 11.411710 31 C 11.862938 11.252997 5.718383 13.176832 12.621831 32 H 2.751131 3.875107 4.322292 3.984782 4.843928 33 H 4.150755 4.513456 3.658985 5.485897 5.770973 34 H 2.899426 4.130259 4.835094 4.175411 5.124260 35 H 4.565831 3.868866 4.130506 5.586628 5.017227 36 H 3.364336 3.038930 5.372269 4.149898 3.878241 37 H 4.545472 4.662596 4.312017 5.510336 5.607045 38 H 4.045312 2.920505 4.973510 5.105181 4.245311 39 H 3.357156 1.083060 6.671876 3.874024 2.149051 40 H 2.155463 3.873943 8.688299 1.083000 3.416553 41 H 3.846301 2.168128 8.977664 3.405823 1.083827 42 H 3.760676 4.836619 7.137322 4.454085 5.409013 43 H 7.626767 8.393728 2.219557 8.967401 9.645216 44 H 5.867353 4.969442 7.984341 6.452395 5.625222 45 H 9.295436 9.603310 2.749567 10.665780 10.944677 46 H 7.399487 6.678405 2.681028 8.661659 8.041960 47 H 11.298957 11.237519 4.663588 12.669254 12.617420 48 H 9.818429 8.884890 4.640198 11.054676 10.218059 21 22 23 24 25 21 C 0.000000 22 C 6.942436 0.000000 23 C 5.133813 8.900293 0.000000 24 C 7.837119 2.544284 9.852126 0.000000 25 C 2.099144 7.726848 5.715246 7.954515 0.000000 26 C 8.885484 3.034196 11.156976 1.407319 9.074931 27 C 7.987314 3.786995 9.815285 1.406725 7.747193 28 C 9.914006 4.420479 12.264384 2.432160 9.887440 29 C 9.114660 4.971048 11.052241 2.432717 8.679340 30 C 10.024520 5.233137 12.224301 2.812861 9.713126 31 C 11.245114 6.640820 13.497129 4.244293 10.781398 32 H 4.990318 4.227172 4.861172 5.705665 6.084025 33 H 3.203419 3.880448 6.150384 4.678718 3.884312 34 H 2.654970 4.679523 5.114607 6.091436 4.152763 35 H 6.456999 4.891275 5.747544 4.940833 6.583758 36 H 6.210080 5.794266 4.340851 6.430453 6.654190 37 H 7.055696 4.628458 5.957005 5.383403 7.647763 38 H 3.703635 5.726215 5.151554 5.656384 3.170656 39 H 4.724522 7.343393 3.376305 7.483695 4.336805 40 H 5.115116 8.551729 2.165279 10.020533 6.411813 41 H 5.826186 9.491086 2.147138 9.897982 5.618232 42 H 1.080699 7.013068 5.219733 8.230180 3.158015 43 H 7.688892 1.079854 9.873492 2.951665 8.541494 44 H 3.144018 8.542754 6.316778 8.513965 1.081185 45 H 9.047891 2.736364 11.399909 2.167804 9.464699 46 H 7.383520 4.054502 8.913970 2.150479 7.037210 47 H 10.766829 5.078197 13.252963 3.414167 10.800459 48 H 9.430810 5.912255 11.204376 3.415007 8.767238 26 27 28 29 30 26 C 0.000000 27 C 2.419302 0.000000 28 C 1.387599 2.794381 0.000000 29 C 2.794965 1.388574 2.431863 0.000000 30 C 2.418721 2.418215 1.406735 1.405471 0.000000 31 C 3.727181 3.727598 2.459287 2.459131 1.431432 32 H 6.830484 6.161907 8.101223 7.544062 8.420656 33 H 5.762511 4.985340 6.863441 6.223025 7.068944 34 H 7.124444 6.544645 8.341505 7.850673 8.669847 35 H 6.280812 4.737738 7.226943 5.928421 7.082321 36 H 7.726604 6.408275 8.792402 7.654183 8.767653 37 H 6.545383 5.586517 7.650462 6.844344 7.787622 38 H 6.985098 5.304459 7.837710 6.378244 7.579500 39 H 8.874603 7.087963 9.763677 8.165577 9.454416 40 H 11.191315 10.283719 12.431016 11.617323 12.633788 41 H 11.281347 9.555828 12.219574 10.639300 11.933825 42 H 9.210615 8.541791 10.319768 9.725598 10.561251 43 H 2.923792 4.330400 4.262762 5.332596 5.311212 44 H 9.631705 8.156279 10.330984 8.964860 10.030198 45 H 1.084321 3.408953 2.131812 3.879183 3.394017 46 H 3.398130 1.083132 3.877469 2.147288 3.402214 47 H 2.148207 3.878722 1.084346 3.414509 2.162363 48 H 3.879452 2.149741 3.414647 1.084492 2.161025 31 32 33 34 35 31 C 0.000000 32 H 9.823684 0.000000 33 H 8.386703 3.253952 0.000000 34 H 10.030562 2.624169 1.777899 0.000000 35 H 8.327494 3.063803 4.292931 4.775661 0.000000 36 H 10.051578 2.499677 4.737302 4.549063 1.775370 37 H 9.101918 2.477956 4.869370 4.901787 1.773634 38 H 8.745641 4.050672 2.623454 3.475966 3.514636 39 H 10.604807 4.337261 4.556947 4.592019 3.575753 40 H 13.993711 4.507285 6.160163 4.655659 6.452638 41 H 13.081562 5.823863 6.625682 6.123312 5.580771 42 H 11.828306 4.954940 3.584059 2.555046 6.889260 43 H 6.648359 5.160050 4.728518 5.469702 5.943730 44 H 10.999877 7.016776 4.781280 5.205341 7.183473 45 H 4.589126 6.863195 5.955921 7.141065 6.744893 46 H 4.603561 5.597519 4.510323 6.045091 3.879925 47 H 2.682075 8.977749 7.744689 9.176495 8.246185 48 H 2.681878 8.071604 6.716615 8.373125 6.142220 36 37 38 39 40 36 H 0.000000 37 H 1.771285 0.000000 38 H 4.018073 4.842719 0.000000 39 H 3.204037 4.742289 2.432016 0.000000 40 H 4.946794 6.149621 6.083168 4.956939 0.000000 41 H 4.551942 6.317377 4.792177 2.498948 4.304662 42 H 6.470739 7.231264 4.532241 5.384948 4.752273 43 H 6.824858 5.582248 6.726640 8.406181 9.394102 44 H 7.345195 8.397856 3.697022 4.731632 7.237036 45 H 8.035035 6.757653 7.507821 9.376974 11.227695 46 H 5.580325 4.973846 4.403110 6.075303 9.533261 47 H 9.777063 8.564489 8.864218 10.818962 13.330877 48 H 7.900436 7.256120 6.464292 8.139766 11.959187 41 42 43 44 45 41 H 0.000000 42 H 6.276711 0.000000 43 H 10.537846 7.688060 0.000000 44 H 5.902711 4.174047 9.358883 0.000000 45 H 11.717093 9.250857 2.259725 10.103775 0.000000 46 H 8.541493 8.001679 4.804516 7.422453 4.302822 47 H 13.268578 11.125238 4.709321 11.250317 2.453151 48 H 10.583914 10.130969 6.354148 8.933932 4.963649 46 47 48 46 H 0.000000 47 H 4.961813 0.000000 48 H 2.478417 4.310843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689423 0.0620939 0.0589356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2458233259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000046 -0.000166 -0.000048 Rot= 1.000000 -0.000123 -0.000009 0.000010 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3457 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2263 2134. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366355 A.U. after 7 cycles NFock= 7 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 -0.000013318 0.000015335 -0.000058391 2 9 0.000004477 0.000001410 -0.000012497 3 9 -0.000040512 -0.000005046 -0.000007665 4 8 0.000003424 0.000015839 -0.000023611 5 7 -0.000007447 0.000057340 0.000116868 6 7 0.000006228 0.000002656 0.000032645 7 7 0.000022205 0.000034663 -0.000024557 8 7 0.000058382 -0.000011037 -0.000010350 9 7 -0.000050945 -0.000016769 0.000022547 10 6 -0.000037355 -0.000062236 0.000066633 11 6 -0.000001980 0.000045070 -0.000034223 12 6 -0.000009670 -0.000020662 -0.000049298 13 6 0.000006832 0.000018119 -0.000081826 14 6 -0.000002497 -0.000006411 -0.000010183 15 6 0.000008138 -0.000022483 0.000052133 16 6 0.000016398 -0.000014472 0.000056509 17 6 0.000020565 0.000007363 0.000020062 18 6 -0.000005060 0.000012315 -0.000007216 19 6 -0.000044268 -0.000000302 -0.000033741 20 6 -0.000043481 -0.000009813 0.000006896 21 6 -0.000012897 -0.000077698 -0.000030296 22 6 0.000010129 -0.000020138 0.000008614 23 6 0.000081913 0.000012159 0.000018531 24 6 0.000010139 -0.000006332 -0.000007639 25 6 -0.000036652 -0.000003147 -0.000016831 26 6 0.000010610 0.000019396 -0.000031856 27 6 -0.000005138 -0.000003842 0.000000488 28 6 -0.000052097 -0.000009371 -0.000013768 29 6 0.000012623 -0.000006295 0.000032297 30 6 -0.000004411 -0.000001663 -0.000000301 31 6 0.000071024 0.000034454 -0.000035846 32 1 0.000005996 -0.000018949 0.000017772 33 1 0.000002885 0.000005911 -0.000007241 34 1 -0.000010738 -0.000001233 0.000009365 35 1 -0.000004243 0.000003582 0.000008250 36 1 -0.000005115 -0.000001206 -0.000010602 37 1 0.000001180 -0.000005027 -0.000009154 38 1 0.000005201 0.000016244 -0.000000941 39 1 0.000007680 0.000005880 0.000005353 40 1 0.000006654 -0.000003011 0.000003569 41 1 0.000003455 0.000004225 0.000003627 42 1 -0.000001564 0.000007628 0.000021317 43 1 0.000012757 -0.000003566 -0.000005018 44 1 -0.000002129 0.000008804 0.000005816 45 1 -0.000004022 -0.000006697 0.000020848 46 1 -0.000000754 0.000003582 -0.000003170 47 1 0.000008248 -0.000000512 0.000003882 48 1 -0.000000848 0.000005942 -0.000007799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116868 RMS 0.000026841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059384 RMS 0.000012395 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= -2.18D-07 DEPred=-1.89D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.21D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00352 0.00424 0.00649 Eigenvalues --- 0.00721 0.00959 0.01177 0.01459 0.01571 Eigenvalues --- 0.01627 0.01741 0.01750 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02365 0.02439 0.02448 0.02899 0.03213 Eigenvalues --- 0.03760 0.04096 0.04831 0.05053 0.05290 Eigenvalues --- 0.05511 0.05560 0.05631 0.05843 0.06143 Eigenvalues --- 0.06873 0.07697 0.08308 0.09370 0.12858 Eigenvalues --- 0.14729 0.15941 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16028 0.16099 0.16108 0.16318 0.17119 Eigenvalues --- 0.17658 0.18969 0.19307 0.21938 0.22273 Eigenvalues --- 0.22619 0.23091 0.23472 0.23724 0.24147 Eigenvalues --- 0.24431 0.24628 0.24828 0.24978 0.25001 Eigenvalues --- 0.25032 0.25339 0.25651 0.25695 0.26244 Eigenvalues --- 0.26924 0.27205 0.28263 0.28521 0.29870 Eigenvalues --- 0.30850 0.32148 0.33198 0.33592 0.34425 Eigenvalues --- 0.34522 0.34659 0.34672 0.34871 0.35139 Eigenvalues --- 0.35278 0.35435 0.35443 0.35529 0.35599 Eigenvalues --- 0.35631 0.35692 0.35788 0.35937 0.36037 Eigenvalues --- 0.37038 0.40019 0.40923 0.41159 0.41794 Eigenvalues --- 0.42409 0.43267 0.43460 0.44993 0.45558 Eigenvalues --- 0.46130 0.46476 0.46723 0.47008 0.47079 Eigenvalues --- 0.47352 0.48058 0.48451 0.49002 0.51133 Eigenvalues --- 0.52195 0.53404 0.54532 0.57156 0.61416 Eigenvalues --- 0.63249 0.70651 1.30259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.15812108D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53721 0.35572 -0.71437 -0.50236 0.04119 RFO-DIIS coefs: 0.28263 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00284122 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33839 -0.00004 0.00031 -0.00017 0.00014 3.33854 R2 3.25770 0.00001 -0.00015 0.00008 -0.00007 3.25762 R3 2.57299 -0.00001 0.00002 -0.00001 0.00001 2.57300 R4 2.54959 0.00004 -0.00001 0.00003 0.00002 2.54962 R5 2.67557 0.00004 -0.00012 0.00008 -0.00004 2.67552 R6 1.84889 0.00001 -0.00006 0.00005 -0.00001 1.84888 R7 2.57519 0.00006 -0.00010 0.00007 -0.00003 2.57516 R8 2.75627 0.00000 -0.00004 0.00005 0.00001 2.75628 R9 2.54563 -0.00005 0.00003 -0.00004 -0.00001 2.54562 R10 2.45667 -0.00001 -0.00004 -0.00001 -0.00004 2.45662 R11 2.61753 -0.00002 0.00016 -0.00007 0.00009 2.61762 R12 2.50761 -0.00001 -0.00004 0.00002 -0.00002 2.50759 R13 2.50967 0.00001 0.00006 -0.00003 0.00003 2.50970 R14 2.56834 -0.00002 0.00013 -0.00009 0.00005 2.56839 R15 2.20062 -0.00006 0.00005 -0.00004 0.00001 2.20063 R16 2.97117 -0.00000 0.00000 -0.00004 -0.00003 2.97114 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93944 R18 2.91503 -0.00002 -0.00004 -0.00000 -0.00004 2.91499 R19 2.90992 0.00001 -0.00008 0.00006 -0.00002 2.90990 R20 2.85846 0.00002 -0.00009 0.00006 -0.00003 2.85842 R21 2.06547 0.00002 -0.00003 0.00003 0.00000 2.06547 R22 2.06320 0.00000 -0.00001 0.00001 0.00000 2.06320 R23 2.05795 0.00001 -0.00002 0.00003 0.00000 2.05795 R24 2.64279 0.00002 -0.00015 0.00007 -0.00008 2.64271 R25 2.64678 -0.00003 0.00012 -0.00007 0.00005 2.64683 R26 2.06116 -0.00001 0.00004 -0.00003 0.00002 2.06118 R27 2.06473 0.00001 -0.00000 0.00001 0.00001 2.06474 R28 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06592 R29 2.62243 0.00002 0.00005 -0.00000 0.00005 2.62247 R30 2.63602 0.00002 -0.00007 0.00004 -0.00003 2.63599 R31 2.04669 0.00000 -0.00001 0.00001 -0.00000 2.04668 R32 2.59818 -0.00000 -0.00002 0.00001 -0.00001 2.59817 R33 2.78596 -0.00000 -0.00006 0.00003 -0.00003 2.78593 R34 2.62596 -0.00002 -0.00005 -0.00000 -0.00005 2.62590 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62422 -0.00002 0.00009 -0.00004 0.00005 2.62427 R37 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04222 0.00001 -0.00002 0.00002 -0.00000 2.04222 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65945 -0.00002 0.00005 -0.00003 0.00002 2.65947 R41 2.65833 -0.00001 -0.00004 0.00003 -0.00001 2.65831 R42 2.04314 0.00001 -0.00001 0.00000 -0.00000 2.04314 R43 2.62218 -0.00002 0.00008 -0.00007 0.00002 2.62220 R44 2.04907 0.00002 -0.00006 0.00006 -0.00001 2.04906 R45 2.62402 0.00000 0.00002 -0.00001 0.00001 2.62403 R46 2.04682 0.00000 0.00001 -0.00001 0.00000 2.04682 R47 2.65834 -0.00001 -0.00004 0.00002 -0.00002 2.65833 R48 2.04912 0.00001 -0.00004 0.00003 -0.00001 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Maximum Force 0.000059 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.018801 0.000006 NO RMS Displacement 0.002841 0.000004 NO Predicted change in Energy=-1.491960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764167 -1.777796 2.574043 2 9 0 -3.578534 -1.136651 1.743867 3 9 0 -7.049059 -1.130280 -1.421128 4 8 0 -0.882057 0.271911 -1.280424 5 7 0 -2.122081 2.065049 0.709212 6 7 0 1.551167 -1.020941 0.241466 7 7 0 -1.799639 2.769524 -0.411830 8 7 0 -3.444417 3.821349 0.731534 9 7 0 8.666194 1.000953 -1.656570 10 6 0 -1.573528 -0.218128 -0.146274 11 6 0 -0.893502 -1.575792 0.261530 12 6 0 -1.443130 0.810464 1.013266 13 6 0 -3.058345 -0.467898 -0.481508 14 6 0 -0.818208 -2.548770 -0.929602 15 6 0 0.479562 -1.401153 0.871607 16 6 0 -3.987803 -0.910213 0.465152 17 6 0 -3.547064 -0.262683 -1.777978 18 6 0 2.665816 -0.992120 1.063335 19 6 0 -5.327217 -1.140317 0.184294 20 6 0 -4.883834 -0.479572 -2.112297 21 6 0 -3.102775 2.708825 1.371345 22 6 0 2.426149 -1.371693 2.362878 23 6 0 -5.751753 -0.914968 -1.119504 24 6 0 3.960683 -0.571463 0.497848 25 6 0 -2.623842 3.807749 -0.351847 26 6 0 5.143084 -0.590726 1.260823 27 6 0 4.029263 -0.136727 -0.838251 28 6 0 6.352744 -0.187815 0.713246 29 6 0 5.234108 0.268116 -1.397360 30 6 0 6.407340 0.246005 -0.623801 31 6 0 7.652886 0.662153 -1.193392 32 1 0 -1.533343 -2.016004 1.030601 33 1 0 -0.384676 1.024746 1.173831 34 1 0 -1.874478 0.423505 1.935309 35 1 0 -0.169438 -2.148458 -1.709687 36 1 0 -1.811329 -2.720903 -1.351365 37 1 0 -0.414898 -3.509851 -0.599700 38 1 0 -1.072816 1.229023 -1.349600 39 1 0 -2.850088 0.069229 -2.537633 40 1 0 -6.007760 -1.481291 0.954673 41 1 0 -5.249302 -0.317206 -3.119643 42 1 0 -3.523900 2.341323 2.296279 43 1 0 3.115556 -1.432485 3.191791 44 1 0 -2.625210 4.575679 -1.112925 45 1 0 5.125069 -0.926644 2.291639 46 1 0 3.122464 -0.119933 -1.430374 47 1 0 7.256344 -0.208386 1.312309 48 1 0 5.273027 0.602077 -2.428408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467585 0.000000 3 F 8.799271 4.696997 0.000000 4 O 4.665648 4.289682 6.325966 0.000000 5 N 5.155141 3.666421 6.246886 2.951550 0.000000 6 N 2.575483 5.346440 8.760140 3.147729 4.820256 7 N 6.013872 4.803093 6.616915 2.799014 1.362714 8 N 7.242752 5.062072 6.491997 4.817901 2.198559 9 N 9.384113 12.886648 15.860857 9.583428 11.095770 10 C 3.911203 2.904542 5.695499 1.415827 2.499132 11 C 2.852435 3.098317 6.396929 2.406608 3.868533 12 C 3.742630 2.980769 6.412426 2.421952 1.458563 13 C 5.065947 2.381201 4.153003 2.433477 2.951308 14 C 3.920949 4.094010 6.409151 2.843131 5.066864 15 C 1.766678 4.159200 7.874652 3.047029 4.336989 16 C 5.270800 1.361575 3.602468 3.753679 3.520322 17 C 6.310497 3.628802 3.625471 2.763261 3.692563 18 C 2.552606 6.282987 10.028482 4.436033 5.691717 19 C 6.574362 2.343112 2.354192 4.888684 4.563201 20 C 7.452991 4.123779 2.364178 4.155834 4.697156 21 C 6.043963 3.892660 6.173313 4.231077 1.347082 22 C 1.723860 6.041079 10.205711 5.188382 5.935672 23 C 7.539495 3.601516 1.349199 5.014830 5.039763 24 C 3.997942 7.662362 11.189690 5.227396 6.632940 25 C 7.158055 5.454406 6.716401 4.049471 2.101098 26 C 4.723198 8.752028 12.495293 6.595787 7.755001 27 C 4.999771 8.096034 11.138048 4.948088 6.714276 28 C 6.101049 10.029594 13.603386 7.518538 8.769155 29 C 6.319666 9.460621 12.362535 6.117285 7.860034 30 C 6.794658 10.355446 13.550076 7.318957 8.822520 31 C 8.222005 11.747679 14.812557 8.544303 10.056739 32 H 2.778041 2.337695 6.100705 3.316559 4.135806 33 H 3.336866 3.898372 7.469401 2.614864 2.077662 34 H 3.495161 2.318306 6.360520 3.368800 2.063804 35 H 4.399927 4.957088 6.960541 2.559352 5.236175 36 H 4.788681 3.900427 5.474374 3.134568 5.219950 37 H 3.803006 4.597062 7.095716 3.870833 5.975552 38 H 5.273561 4.630829 6.425490 0.978385 2.457356 39 H 6.527142 4.507330 4.507412 2.344099 3.880115 40 H 6.969166 2.577352 2.617621 5.860222 5.266429 41 H 8.409113 5.207368 2.604836 4.775208 5.487693 42 H 5.952463 3.521995 6.188529 4.904549 2.135464 43 H 2.455582 6.855278 11.166456 6.235911 6.769696 44 H 8.090010 6.457616 7.226576 4.646402 3.142704 45 H 4.452154 8.723351 12.729316 7.090961 7.998468 46 H 4.934110 7.484177 10.221584 4.026440 6.071016 47 H 6.797307 10.883129 14.593359 8.554913 9.668873 48 H 7.142698 9.938872 12.483969 6.269923 8.165327 6 7 8 9 10 6 N 0.000000 7 N 5.101208 0.000000 8 N 6.974511 2.262502 0.000000 9 N 7.636375 10.686949 12.661935 0.000000 10 C 3.249395 3.007941 4.537416 10.422047 0.000000 11 C 2.506923 4.489573 5.988089 10.084965 1.572257 12 C 3.593818 2.448655 3.626286 10.457664 1.555486 13 C 4.698526 3.474205 4.474166 11.874473 1.542546 14 C 3.052801 5.432821 7.087649 10.152975 2.572159 15 C 1.299990 4.923060 6.533894 8.898468 2.578917 16 C 5.544590 4.370083 4.770106 12.972197 2.584869 17 C 5.535799 3.756878 4.794529 12.279055 2.561110 18 C 1.385187 6.022156 7.785534 6.882933 4.475965 19 C 6.879657 5.299625 5.335029 14.275482 3.879419 20 C 6.873319 4.791709 5.353243 13.638288 3.858979 21 C 6.070169 2.209426 1.328077 12.271664 3.634394 22 C 2.321423 6.534980 8.005780 7.792533 4.860450 23 C 7.429408 5.449357 5.584159 14.554601 4.346300 24 C 2.464454 6.720939 8.613183 5.408867 5.582762 25 C 6.410847 1.326959 1.359133 11.706636 4.165705 26 C 3.758463 7.892430 9.669113 4.843236 6.872528 27 C 2.844044 6.527192 8.601541 4.844078 5.645948 28 C 4.896103 8.744884 10.585750 3.518700 7.972797 29 C 4.232196 7.530067 9.616365 3.519013 6.938701 30 C 5.092765 8.588805 10.567740 2.595955 8.008602 31 C 6.490192 9.716073 11.697692 1.164523 9.327275 32 H 3.335729 5.005277 6.149499 10.970574 2.149188 33 H 2.966753 2.749672 4.168769 9.483142 2.168129 34 H 4.085409 3.319408 3.931811 11.150821 2.198920 35 H 2.835274 5.341211 7.233509 9.380299 2.853402 36 H 4.090643 5.570247 7.057373 11.123122 2.787953 37 H 3.281409 6.432989 8.043424 10.194634 3.519014 38 H 3.805143 1.944435 4.083597 9.746515 1.947550 39 H 5.318168 3.593616 5.011895 11.587456 2.725945 40 H 7.606442 6.135556 5.893939 15.109768 4.740262 41 H 7.618311 5.362865 5.934375 14.054151 4.728853 42 H 6.425214 3.238871 2.155277 12.884876 4.039902 43 H 3.364684 7.402844 8.757219 7.761302 5.882589 44 H 7.113273 2.106015 2.154563 11.856223 5.002103 45 H 4.121271 8.301926 9.920356 5.643009 7.163562 46 H 2.464923 5.797714 7.958108 5.660432 4.869384 47 H 5.861399 9.687695 11.449121 3.502060 8.949537 48 H 4.859492 7.667269 9.815436 3.502631 7.263345 11 12 13 14 15 11 C 0.000000 12 C 2.561526 0.000000 13 C 2.542849 2.545089 0.000000 14 C 1.539854 3.930612 3.090150 0.000000 15 C 1.512612 2.933950 3.901112 2.499116 0.000000 16 C 3.171617 3.120340 1.398463 3.830997 4.512602 17 C 3.595170 3.656395 1.400641 3.659589 4.952790 18 C 3.694903 4.487232 5.952090 4.305041 2.232437 19 C 4.455719 4.424802 2.458296 4.853418 5.853129 20 C 4.770692 4.824083 2.447860 4.712713 6.206368 21 C 4.946769 2.546844 3.677854 6.177047 5.474925 22 C 3.934132 4.642691 6.243960 4.769883 2.452337 23 C 5.093776 5.107843 2.803811 5.200504 6.559740 24 C 4.962624 5.601480 7.087780 5.365180 3.598094 25 C 5.687954 3.498761 4.299624 6.633208 6.185517 26 C 6.197524 6.738162 8.385359 6.645969 4.749391 27 C 5.245383 5.854261 7.104304 5.415189 4.137966 28 C 7.391793 7.865254 9.490758 7.726293 5.999294 29 C 6.610561 7.119745 8.375278 6.692098 5.526335 30 C 7.576611 8.039184 9.493634 7.753246 6.331502 31 C 8.953543 9.361027 10.794177 9.063059 7.744548 32 H 1.093002 2.827961 2.647401 2.153521 2.110713 33 H 2.802497 1.091798 3.480896 4.169219 2.592919 34 H 2.785863 1.089019 2.834985 4.261201 3.162648 35 H 2.176675 4.218055 3.560687 1.090727 2.764552 36 H 2.180623 4.265865 2.718039 1.092613 3.454204 37 H 2.170567 4.724832 4.031781 1.093239 2.722390 38 H 3.239581 2.428056 2.752354 3.809586 3.776435 39 H 3.790731 3.890739 2.135305 3.683506 4.987135 40 H 5.161881 5.107977 3.433458 5.623296 6.488349 41 H 5.655914 5.730577 3.432602 5.423168 7.065755 42 H 5.138384 2.884312 3.978010 6.452913 5.662467 43 H 4.967847 5.527966 7.248490 5.805727 3.511794 44 H 6.536707 4.482727 5.101369 7.352322 7.021431 45 H 6.384820 6.913249 8.652690 6.951994 4.880817 46 H 4.594567 5.261337 6.262893 4.656063 3.731698 47 H 8.330302 8.764036 10.472724 8.700687 6.895048 48 H 7.071418 7.549523 8.622472 7.019786 6.154700 16 17 18 19 20 16 C 0.000000 17 C 2.375959 0.000000 18 C 6.680956 6.870591 0.000000 19 C 1.387753 2.791004 8.042590 0.000000 20 C 2.762529 1.394906 8.206373 2.430535 0.000000 21 C 3.834306 4.352642 6.860649 4.601427 5.047158 22 C 6.704707 7.352269 1.374891 8.056950 8.617361 23 C 2.371219 2.391594 8.696333 1.389569 1.388701 24 C 7.955768 7.851178 1.474249 9.310585 9.222081 25 C 4.978659 4.410737 7.281618 5.663837 5.156343 26 C 9.171055 9.211981 2.517335 10.539837 10.579668 27 C 8.159074 7.635423 2.491328 9.465544 9.010218 28 C 10.368718 10.208722 3.789843 11.730667 11.590060 29 C 9.481617 8.805430 3.773505 10.771579 10.170690 30 C 10.515781 10.033994 4.287001 11.843763 11.411953 31 C 11.862914 11.253263 5.718417 13.176873 12.622094 32 H 2.750796 3.875219 4.322308 3.984538 4.843987 33 H 4.150761 4.513463 3.658614 5.485927 5.770964 34 H 2.899363 4.130000 4.835142 4.175284 5.123952 35 H 4.565423 3.869001 4.131034 5.586251 5.017250 36 H 3.363833 3.039346 5.372550 4.149455 3.878514 37 H 4.545071 4.662929 4.312245 5.510010 5.607310 38 H 4.045591 2.920719 4.973238 5.105540 4.245570 39 H 3.357145 1.083059 6.672229 3.874024 2.149003 40 H 2.155456 3.873941 8.688039 1.082999 3.416571 41 H 3.846270 2.168098 8.977856 3.405816 1.083825 42 H 3.760415 4.835386 7.137548 4.453566 5.407625 43 H 7.626600 8.393899 2.219575 8.967208 9.645290 44 H 5.868731 4.970096 7.983198 6.454164 5.626339 45 H 9.294124 9.602526 2.749716 10.664747 10.944069 46 H 7.400910 6.680106 2.681012 8.662878 8.043331 47 H 11.297835 11.236835 4.663601 12.668344 12.616869 48 H 9.819505 8.886218 4.640182 11.055647 10.219183 21 22 23 24 25 21 C 0.000000 22 C 6.942821 0.000000 23 C 5.133545 8.900205 0.000000 24 C 7.836819 2.544307 9.852170 0.000000 25 C 2.099144 7.726496 5.716396 7.953330 0.000000 26 C 8.882198 3.034167 11.156548 1.407329 9.070415 27 C 7.990335 3.787128 9.815959 1.406719 7.749793 28 C 9.911128 4.420521 12.264036 2.432188 9.883220 29 C 9.117369 4.971217 11.052875 2.432759 8.681560 30 C 10.024389 5.233266 12.224448 2.812913 9.711963 31 C 11.245042 6.640961 13.497300 4.244344 10.780264 32 H 4.990314 4.227017 4.861092 5.705686 6.084115 33 H 3.203623 3.880397 6.150398 4.678353 3.884156 34 H 2.655082 4.679843 5.114358 6.091417 4.152799 35 H 6.456812 4.891444 5.747352 4.941460 6.583633 36 H 6.209906 5.794151 4.340750 6.430848 6.654511 37 H 7.055610 4.628189 5.956982 5.383720 7.647753 38 H 3.703254 5.726165 5.151903 5.656052 3.170334 39 H 4.723498 7.343700 3.376299 7.484066 4.336518 40 H 5.115626 8.551367 2.165288 10.020297 6.413412 41 H 5.825240 9.491180 2.147169 9.898217 5.618629 42 H 1.080697 7.013844 5.218652 8.230290 3.158018 43 H 7.689740 1.079850 9.873412 2.951767 8.541552 44 H 3.144012 8.542169 6.318427 8.512441 1.081184 45 H 9.042178 2.736295 11.399179 2.167864 9.457701 46 H 7.389527 4.054691 8.915181 2.150472 7.043432 47 H 10.762200 5.078166 13.252305 3.414170 10.794296 48 H 9.435601 5.912436 11.205375 3.415028 8.772056 26 27 28 29 30 26 C 0.000000 27 C 2.419261 0.000000 28 C 1.387608 2.794336 0.000000 29 C 2.794966 1.388579 2.431846 0.000000 30 C 2.418734 2.418206 1.406725 1.405473 0.000000 31 C 3.727195 3.727596 2.459285 2.459136 1.431432 32 H 6.830747 6.161727 8.101442 7.543912 8.420699 33 H 5.759639 4.988021 6.861142 6.225291 7.068903 34 H 7.122483 6.546805 8.339923 7.852568 8.670008 35 H 6.282782 4.736619 7.228664 5.927537 7.082839 36 H 7.728198 6.407321 8.793818 7.653400 8.768033 37 H 6.547824 5.584393 7.652498 6.842556 7.787809 38 H 6.983066 5.306408 7.835923 6.379884 7.579303 39 H 8.874380 7.089132 9.763524 8.166640 9.454839 40 H 11.190539 10.284176 12.430343 11.617749 12.633679 41 H 11.281178 9.556625 12.219462 10.640054 11.934141 42 H 9.207915 8.544957 10.317492 9.728508 10.561570 43 H 2.923707 4.330714 4.262837 5.332974 5.311489 44 H 9.626672 8.158691 10.326153 8.966877 10.028573 45 H 1.084318 3.408954 2.131755 3.879182 3.393982 46 H 3.398102 1.083133 3.877425 2.147257 3.402187 47 H 2.148186 3.878672 1.084340 3.414498 2.162361 48 H 3.879446 2.149740 3.414632 1.084484 2.161032 31 32 33 34 35 31 C 0.000000 32 H 9.823720 0.000000 33 H 8.386752 3.253630 0.000000 34 H 10.030771 2.624133 1.777877 0.000000 35 H 8.327955 3.063815 4.293044 4.775788 0.000000 36 H 10.051934 2.499584 4.737282 4.549013 1.775357 37 H 9.102045 2.477978 4.869178 4.901829 1.773616 38 H 8.745490 4.050635 2.623541 3.475938 3.514702 39 H 10.605235 4.337546 4.556999 4.591790 3.576243 40 H 13.993634 4.506894 6.160140 4.655526 6.452126 41 H 13.081897 5.823983 6.625657 6.122959 5.580902 42 H 11.828692 4.954852 3.584410 2.555176 6.889000 43 H 6.648661 5.159797 4.728823 5.470272 5.943761 44 H 10.998246 7.016920 4.781044 5.205370 7.183380 45 H 4.589071 6.863772 5.951025 7.137473 6.747981 46 H 4.603535 5.597145 4.515773 6.049180 3.876797 47 H 2.682093 8.978054 7.741123 9.173839 8.248551 48 H 2.681903 8.071293 6.720445 8.376200 6.140230 36 37 38 39 40 36 H 0.000000 37 H 1.771287 0.000000 38 H 4.018373 4.842740 0.000000 39 H 3.204854 4.742947 2.432128 0.000000 40 H 4.946159 6.149084 6.083515 4.956936 0.000000 41 H 4.552387 6.317796 4.792381 2.498858 4.304695 42 H 6.470266 7.231101 4.531827 5.383599 4.752036 43 H 6.824550 5.581663 6.726835 8.406566 9.393720 44 H 7.345704 8.397897 3.696762 4.731644 7.239026 45 H 8.037689 6.761954 7.504618 9.376394 11.226531 46 H 5.577957 4.969356 4.407559 6.077268 9.534293 47 H 9.779090 8.567579 8.861535 10.818461 13.329841 48 H 7.898754 7.252904 6.467349 8.141305 11.960009 41 42 43 44 45 41 H 0.000000 42 H 6.275109 0.000000 43 H 10.537974 7.689340 0.000000 44 H 5.903651 4.174046 9.358686 0.000000 45 H 11.716695 9.245772 2.259268 10.096209 0.000000 46 H 8.542775 8.007490 4.804920 7.428681 4.302858 47 H 13.268203 11.121281 4.709246 11.243405 2.453022 48 H 10.585003 10.135757 6.354586 8.938800 4.963640 46 47 48 46 H 0.000000 47 H 4.961764 0.000000 48 H 2.478364 4.310843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689163 0.0620943 0.0589375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2253639187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000066 -0.000165 -0.000000 Rot= 1.000000 -0.000099 -0.000011 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1634 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3313 2883. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44366374 A.U. after 7 cycles NFock= 7 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 -0.000024782 0.000010254 -0.000083490 2 9 -0.000002150 0.000003989 -0.000009655 3 9 -0.000030928 -0.000003797 -0.000003244 4 8 0.000008844 0.000016156 -0.000024313 5 7 -0.000005244 0.000038213 0.000113664 6 7 0.000025089 0.000001099 0.000035364 7 7 0.000013435 0.000027581 -0.000053658 8 7 0.000051288 -0.000050729 -0.000038618 9 7 -0.000060179 -0.000016113 0.000028369 10 6 -0.000042302 -0.000062806 0.000080872 11 6 -0.000002899 0.000046371 -0.000042676 12 6 -0.000006690 -0.000014340 -0.000049136 13 6 0.000005241 0.000029999 -0.000122104 14 6 0.000002551 -0.000015036 -0.000025741 15 6 0.000008772 -0.000028631 0.000094584 16 6 -0.000007337 -0.000022238 0.000075688 17 6 0.000023629 0.000009824 0.000028980 18 6 -0.000033906 0.000001230 -0.000023153 19 6 -0.000023179 0.000000831 -0.000015371 20 6 -0.000054972 -0.000015511 0.000017464 21 6 -0.000002851 -0.000053735 -0.000010767 22 6 0.000023240 -0.000009775 0.000024976 23 6 0.000076349 0.000017248 -0.000009998 24 6 0.000026015 -0.000004303 -0.000005720 25 6 -0.000030124 0.000030896 0.000018176 26 6 0.000019857 0.000020589 -0.000034566 27 6 -0.000009814 0.000003834 -0.000019959 28 6 -0.000065439 -0.000014372 -0.000004198 29 6 0.000012417 -0.000010933 0.000049592 30 6 -0.000003841 0.000004329 -0.000009341 31 6 0.000079852 0.000030242 -0.000042397 32 1 0.000014556 -0.000019345 0.000016910 33 1 0.000000813 0.000008461 -0.000008038 34 1 -0.000014872 -0.000004858 0.000006565 35 1 -0.000005719 0.000006879 0.000014054 36 1 -0.000003362 -0.000000363 -0.000007935 37 1 -0.000001566 -0.000003674 -0.000007983 38 1 0.000007707 0.000020454 0.000001286 39 1 0.000013570 0.000004014 0.000009042 40 1 0.000003167 -0.000004153 0.000001305 41 1 0.000000118 0.000004157 0.000003150 42 1 -0.000002969 0.000009035 0.000022766 43 1 0.000016660 0.000000704 -0.000007958 44 1 -0.000001673 0.000007173 0.000002661 45 1 -0.000007431 -0.000008919 0.000021866 46 1 0.000000023 0.000002073 0.000000680 47 1 0.000012135 0.000000484 0.000004162 48 1 -0.000001098 0.000007511 -0.000012156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122104 RMS 0.000030893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077071 RMS 0.000014769 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= -1.87D-07 DEPred=-1.49D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.11D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00244 0.00342 0.00370 0.00640 Eigenvalues --- 0.00717 0.00956 0.01182 0.01456 0.01561 Eigenvalues --- 0.01626 0.01735 0.01758 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02369 0.02431 0.02444 0.02880 0.03387 Eigenvalues --- 0.03759 0.04472 0.04818 0.05139 0.05259 Eigenvalues --- 0.05512 0.05611 0.05631 0.05846 0.06158 Eigenvalues --- 0.06908 0.07806 0.08331 0.09376 0.12854 Eigenvalues --- 0.14817 0.15968 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16027 0.16100 0.16136 0.16357 0.17130 Eigenvalues --- 0.17713 0.18914 0.19397 0.21926 0.22284 Eigenvalues --- 0.22594 0.23339 0.23497 0.23730 0.24180 Eigenvalues --- 0.24357 0.24655 0.24954 0.24983 0.25002 Eigenvalues --- 0.25193 0.25369 0.25670 0.25709 0.26361 Eigenvalues --- 0.26932 0.27138 0.27954 0.28526 0.30166 Eigenvalues --- 0.30794 0.32261 0.33340 0.33747 0.34425 Eigenvalues --- 0.34523 0.34625 0.34667 0.34870 0.35153 Eigenvalues --- 0.35288 0.35435 0.35445 0.35531 0.35605 Eigenvalues --- 0.35629 0.35671 0.35842 0.35956 0.36039 Eigenvalues --- 0.37064 0.40032 0.40898 0.41149 0.41817 Eigenvalues --- 0.42417 0.43048 0.43482 0.44965 0.45554 Eigenvalues --- 0.46134 0.46446 0.46932 0.47045 0.47052 Eigenvalues --- 0.47638 0.47887 0.48809 0.49299 0.51150 Eigenvalues --- 0.52261 0.53681 0.54620 0.58526 0.61527 Eigenvalues --- 0.64151 0.72807 1.30961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.98759498D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04455 -0.80915 -0.15941 -0.23151 0.07100 RFO-DIIS coefs: 0.08452 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00356862 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33854 -0.00006 0.00019 -0.00013 0.00006 3.33860 R2 3.25762 0.00003 -0.00010 0.00005 -0.00005 3.25757 R3 2.57300 -0.00001 0.00001 -0.00001 -0.00000 2.57300 R4 2.54962 0.00003 0.00004 0.00001 0.00005 2.54967 R5 2.67552 0.00004 -0.00006 0.00006 -0.00000 2.67552 R6 1.84888 0.00002 -0.00002 0.00001 -0.00001 1.84887 R7 2.57516 0.00008 -0.00004 0.00007 0.00003 2.57519 R8 2.75628 -0.00000 0.00001 -0.00001 -0.00001 2.75628 R9 2.54562 -0.00005 -0.00002 -0.00002 -0.00004 2.54558 R10 2.45662 -0.00000 -0.00005 0.00001 -0.00004 2.45658 R11 2.61762 -0.00004 0.00012 -0.00007 0.00005 2.61768 R12 2.50759 -0.00000 -0.00004 0.00003 -0.00001 2.50758 R13 2.50970 -0.00001 0.00004 -0.00001 0.00003 2.50973 R14 2.56839 -0.00004 0.00007 -0.00006 0.00002 2.56840 R15 2.20063 -0.00007 0.00001 -0.00002 -0.00001 2.20062 R16 2.97114 0.00001 -0.00004 0.00002 -0.00002 2.97111 R17 2.93944 -0.00002 0.00003 -0.00004 -0.00001 2.93944 R18 2.91499 -0.00000 -0.00005 -0.00001 -0.00006 2.91493 R19 2.90990 0.00002 -0.00003 0.00003 -0.00001 2.90989 R20 2.85842 0.00003 -0.00005 0.00005 0.00000 2.85842 R21 2.06547 0.00001 0.00000 0.00001 0.00001 2.06548 R22 2.06320 0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05795 0.00001 0.00000 0.00001 0.00001 2.05796 R24 2.64271 0.00005 -0.00011 0.00008 -0.00003 2.64268 R25 2.64683 -0.00004 0.00007 -0.00006 0.00001 2.64684 R26 2.06118 -0.00001 0.00002 -0.00001 0.00001 2.06118 R27 2.06474 0.00001 0.00001 -0.00000 0.00001 2.06475 R28 2.06592 0.00000 0.00001 -0.00000 0.00001 2.06593 R29 2.62247 0.00000 0.00007 -0.00002 0.00005 2.62252 R30 2.63599 0.00003 -0.00004 0.00003 -0.00001 2.63598 R31 2.04668 0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59817 0.00000 -0.00002 0.00002 0.00000 2.59817 R33 2.78593 0.00001 -0.00005 0.00002 -0.00002 2.78590 R34 2.62590 -0.00001 -0.00007 0.00002 -0.00005 2.62585 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62427 -0.00003 0.00006 -0.00004 0.00002 2.62428 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04813 R38 2.04222 0.00001 -0.00000 0.00001 0.00000 2.04222 R39 2.04062 0.00001 -0.00001 0.00000 -0.00001 2.04061 R40 2.65947 -0.00002 0.00002 -0.00001 0.00002 2.65948 R41 2.65831 0.00000 -0.00002 0.00001 -0.00001 2.65830 R42 2.04314 0.00001 -0.00000 0.00001 0.00000 2.04315 R43 2.62220 -0.00003 0.00003 -0.00003 -0.00000 2.62219 R44 2.04906 0.00002 -0.00001 0.00002 0.00001 2.04907 R45 2.62403 -0.00000 0.00002 -0.00001 0.00001 2.62404 R46 2.04682 -0.00000 0.00000 -0.00001 -0.00000 2.04682 R47 2.65833 0.00000 -0.00003 0.00001 -0.00002 2.65831 R48 2.04911 0.00001 -0.00002 0.00002 0.00000 2.04911 R49 2.65596 -0.00002 0.00000 -0.00001 -0.00001 2.65595 R50 2.04938 0.00001 -0.00002 0.00002 -0.00000 2.04937 R51 2.70501 0.00003 -0.00000 0.00001 0.00001 2.70503 A1 1.55784 0.00002 -0.00003 0.00002 -0.00001 1.55783 A2 1.87549 0.00001 0.00008 0.00001 0.00009 1.87559 A3 2.10136 -0.00000 -0.00013 0.00003 -0.00010 2.10125 A4 1.90664 0.00001 0.00002 -0.00003 -0.00001 1.90663 A5 2.27508 -0.00000 0.00010 -0.00000 0.00010 2.27518 A6 1.96255 0.00002 0.00003 -0.00000 0.00003 1.96257 A7 1.79294 -0.00001 0.00001 0.00001 0.00002 1.79296 A8 1.79294 0.00006 -0.00004 0.00005 0.00001 1.79295 A9 1.87068 -0.00000 0.00005 -0.00001 0.00004 1.87073 A10 1.90427 -0.00001 0.00006 -0.00007 -0.00001 1.90426 A11 1.93057 0.00000 0.00001 -0.00010 -0.00009 1.93048 A12 1.91921 0.00002 -0.00007 0.00011 0.00005 1.91925 A13 1.91015 0.00001 -0.00003 0.00008 0.00005 1.91020 A14 1.92812 -0.00001 -0.00002 -0.00001 -0.00003 1.92809 A15 1.94565 -0.00002 0.00003 -0.00005 -0.00002 1.94563 A16 1.97962 0.00001 0.00002 0.00006 0.00008 1.97970 A17 1.85157 0.00001 -0.00003 0.00007 0.00004 1.85160 A18 1.91830 0.00001 0.00002 -0.00002 0.00000 1.91830 A19 1.89486 0.00000 -0.00007 0.00002 -0.00005 1.89481 A20 1.86931 -0.00002 0.00002 -0.00007 -0.00005 1.86926 A21 1.95451 0.00000 0.00002 -0.00006 -0.00004 1.95447 A22 1.88927 -0.00001 -0.00008 -0.00002 -0.00010 1.88917 A23 1.87314 -0.00000 0.00006 0.00002 0.00008 1.87322 A24 1.89725 0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00004 0.00001 0.00004 1.94231 A26 1.90627 0.00001 -0.00005 0.00006 0.00002 1.90628 A27 2.14582 -0.00004 0.00005 -0.00005 0.00000 2.14582 A28 2.10983 0.00002 -0.00002 0.00000 -0.00001 2.10981 A29 2.02753 0.00002 -0.00004 0.00005 0.00001 2.02754 A30 1.92881 -0.00002 0.00009 -0.00007 0.00002 1.92883 A31 1.93232 0.00001 0.00002 -0.00001 0.00000 1.93232 A32 1.91781 0.00001 0.00001 0.00002 0.00003 1.91784 A33 1.89905 0.00000 -0.00005 0.00002 -0.00003 1.89902 A34 1.89551 0.00000 -0.00006 0.00004 -0.00003 1.89548 A35 1.88947 -0.00000 -0.00001 0.00001 -0.00000 1.88947 A36 1.97867 -0.00001 -0.00003 0.00002 -0.00001 1.97866 A37 2.10631 0.00003 -0.00019 0.00006 -0.00013 2.10618 A38 2.19757 -0.00002 0.00022 -0.00009 0.00014 2.19771 A39 2.08123 0.00001 -0.00003 0.00004 0.00001 2.08124 A40 2.04048 0.00001 -0.00002 0.00001 -0.00001 2.04047 A41 2.16147 -0.00002 0.00005 -0.00005 0.00000 2.16147 A42 2.13347 -0.00001 0.00000 -0.00002 -0.00002 2.13345 A43 2.05962 -0.00001 0.00008 -0.00006 0.00002 2.05964 A44 2.09007 0.00002 -0.00008 0.00008 -0.00000 2.09007 A45 1.99851 -0.00000 -0.00007 0.00002 -0.00005 1.99846 A46 2.07731 0.00000 -0.00001 -0.00001 -0.00002 2.07729 A47 2.20736 0.00000 0.00009 -0.00001 0.00008 2.20744 A48 2.04640 -0.00001 -0.00001 -0.00001 -0.00002 2.04638 A49 2.11150 -0.00000 -0.00007 0.00001 -0.00005 2.11145 A50 2.12528 0.00001 0.00008 -0.00000 0.00008 2.12536 A51 2.06729 -0.00000 0.00001 -0.00001 -0.00000 2.06729 A52 2.12071 0.00000 -0.00003 0.00002 -0.00002 2.12069 A53 2.09518 0.00000 0.00002 -0.00001 0.00002 2.09520 A54 1.92924 -0.00003 -0.00000 0.00000 0.00000 1.92924 A55 2.14345 0.00003 -0.00002 0.00004 0.00001 2.14346 A56 2.21048 0.00000 0.00002 -0.00004 -0.00002 2.21047 A57 1.92717 -0.00003 0.00010 -0.00005 0.00005 1.92722 A58 2.10391 0.00003 -0.00017 0.00008 -0.00009 2.10382 A59 2.25210 -0.00000 0.00007 -0.00003 0.00004 2.25214 A60 2.06877 -0.00001 0.00004 -0.00003 0.00001 2.06878 A61 2.08422 -0.00001 -0.00003 -0.00001 -0.00003 2.08418 A62 2.13020 0.00002 -0.00002 0.00004 0.00002 2.13022 A63 2.12479 -0.00002 0.00008 -0.00003 0.00005 2.12483 A64 2.08900 0.00001 0.00000 0.00001 0.00001 2.08901 A65 2.06940 0.00000 -0.00008 0.00002 -0.00006 2.06934 A66 2.00299 -0.00003 0.00000 -0.00002 -0.00002 2.00297 A67 2.12314 0.00001 0.00004 0.00001 0.00005 2.12319 A68 2.15704 0.00001 -0.00004 0.00001 -0.00003 2.15702 A69 2.11124 0.00000 0.00002 -0.00000 0.00002 2.11126 A70 2.10096 -0.00001 0.00011 -0.00003 0.00008 2.10104 A71 2.07098 0.00001 -0.00013 0.00003 -0.00010 2.07088 A72 2.11161 -0.00001 0.00009 -0.00004 0.00004 2.11166 A73 2.07511 0.00001 -0.00000 0.00001 0.00000 2.07512 A74 2.09646 0.00001 -0.00008 0.00004 -0.00005 2.09641 A75 2.09261 0.00002 0.00002 0.00001 0.00003 2.09264 A76 2.09778 -0.00001 -0.00005 0.00001 -0.00004 2.09774 A77 2.09279 -0.00001 0.00003 -0.00002 0.00001 2.09280 A78 2.09221 0.00001 -0.00003 0.00004 0.00001 2.09222 A79 2.09871 -0.00001 0.00001 -0.00003 -0.00002 2.09868 A80 2.09227 -0.00001 0.00003 -0.00001 0.00002 2.09229 A81 2.08930 -0.00002 -0.00002 -0.00002 -0.00004 2.08926 A82 2.09628 0.00001 0.00001 0.00002 0.00003 2.09631 A83 2.09760 0.00001 0.00001 0.00001 0.00001 2.09761 A84 3.14148 -0.00000 0.00002 -0.00002 0.00000 3.14148 A85 3.14128 -0.00000 0.00027 -0.00033 -0.00005 3.14123 D1 0.00668 0.00000 -0.00009 0.00020 0.00011 0.00680 D2 3.11207 -0.00000 -0.00000 0.00003 0.00003 3.11209 D3 -0.00345 -0.00000 0.00017 -0.00014 0.00003 -0.00342 D4 3.13551 0.00000 0.00071 -0.00008 0.00063 3.13614 D5 -2.80024 0.00001 0.00063 0.00016 0.00079 -2.79945 D6 -0.72274 0.00002 0.00061 0.00025 0.00087 -0.72187 D7 1.40170 -0.00000 0.00063 0.00012 0.00076 1.40246 D8 3.12461 -0.00001 -0.00024 -0.00033 -0.00057 3.12404 D9 -0.00251 0.00000 -0.00008 0.00015 0.00007 -0.00244 D10 -0.98678 0.00000 -0.00066 0.00016 -0.00050 -0.98728 D11 1.10445 0.00000 -0.00070 0.00011 -0.00059 1.10386 D12 -3.12323 0.00001 -0.00076 0.00018 -0.00058 -3.12381 D13 2.13689 -0.00001 -0.00086 -0.00042 -0.00129 2.13560 D14 -2.05507 -0.00001 -0.00090 -0.00047 -0.00138 -2.05645 D15 0.00043 -0.00001 -0.00096 -0.00040 -0.00137 -0.00094 D16 -0.00223 0.00000 -0.00007 0.00007 0.00000 -0.00223 D17 -3.13837 0.00000 0.00005 -0.00002 0.00003 -3.13833 D18 -3.12745 0.00002 0.00011 0.00061 0.00072 -3.12672 D19 0.01961 0.00002 0.00023 0.00052 0.00075 0.02036 D20 -0.00795 -0.00000 -0.00002 -0.00020 -0.00022 -0.00817 D21 -3.11109 -0.00000 -0.00010 -0.00002 -0.00012 -3.11121 D22 0.00530 -0.00000 0.00016 0.00009 0.00025 0.00555 D23 -3.13432 -0.00000 -0.00022 0.00005 -0.00016 -3.13448 D24 0.00656 -0.00000 0.00021 -0.00032 -0.00012 0.00645 D25 -3.13934 -0.00000 -0.00005 0.00001 -0.00004 -3.13939 D26 0.00580 -0.00000 0.00018 -0.00025 -0.00007 0.00573 D27 -3.14151 -0.00000 0.00006 -0.00016 -0.00010 3.14157 D28 -0.00789 0.00000 -0.00025 0.00037 0.00012 -0.00777 D29 3.13812 0.00000 0.00002 0.00003 0.00004 3.13816 D30 -0.92790 -0.00001 -0.00018 0.00015 -0.00004 -0.92794 D31 1.24854 -0.00000 -0.00011 0.00013 0.00001 1.24855 D32 -2.98753 -0.00001 -0.00010 0.00011 0.00002 -2.98751 D33 -2.99575 0.00000 -0.00024 0.00017 -0.00007 -2.99582 D34 -0.81931 0.00001 -0.00018 0.00015 -0.00003 -0.81934 D35 1.22781 0.00000 -0.00016 0.00014 -0.00002 1.22779 D36 1.16644 0.00000 -0.00016 0.00006 -0.00009 1.16634 D37 -2.94031 0.00001 -0.00009 0.00005 -0.00005 -2.94035 D38 -0.89319 -0.00000 -0.00008 0.00003 -0.00004 -0.89323 D39 1.14752 -0.00000 -0.00052 0.00014 -0.00038 1.14714 D40 -0.93903 0.00000 -0.00043 0.00020 -0.00023 -0.93926 D41 -3.03909 -0.00001 -0.00040 0.00013 -0.00028 -3.03937 D42 -3.08863 -0.00000 -0.00046 0.00016 -0.00030 -3.08893 D43 1.10801 -0.00000 -0.00038 0.00022 -0.00016 1.10785 D44 -0.99205 -0.00001 -0.00035 0.00014 -0.00020 -0.99225 D45 -0.97840 0.00001 -0.00055 0.00032 -0.00023 -0.97863 D46 -3.06495 0.00001 -0.00047 0.00038 -0.00009 -3.06503 D47 1.11817 0.00000 -0.00044 0.00031 -0.00013 1.11804 D48 -3.10244 0.00001 -0.00056 0.00027 -0.00029 -3.10273 D49 0.04378 0.00001 -0.00054 0.00020 -0.00034 0.04344 D50 1.12350 0.00001 -0.00061 0.00029 -0.00032 1.12318 D51 -2.01347 0.00000 -0.00059 0.00022 -0.00037 -2.01384 D52 -0.99211 -0.00001 -0.00050 0.00011 -0.00039 -0.99250 D53 2.15411 -0.00002 -0.00048 0.00004 -0.00044 2.15367 D54 1.12797 0.00000 -0.00016 0.00020 0.00004 1.12801 D55 -0.97740 0.00000 -0.00017 0.00023 0.00006 -0.97734 D56 -3.06367 0.00000 -0.00017 0.00022 0.00004 -3.06363 D57 -1.08241 -0.00001 -0.00023 0.00018 -0.00005 -1.08246 D58 3.09540 -0.00000 -0.00023 0.00020 -0.00003 3.09537 D59 1.00913 -0.00001 -0.00024 0.00019 -0.00004 1.00909 D60 -3.12181 0.00001 -0.00022 0.00027 0.00004 -3.12177 D61 1.05600 0.00001 -0.00023 0.00029 0.00006 1.05607 D62 -1.03026 0.00001 -0.00023 0.00028 0.00005 -1.03022 D63 1.96195 0.00001 0.00055 -0.00007 0.00048 1.96243 D64 -1.22068 0.00001 0.00065 -0.00027 0.00037 -1.22031 D65 -2.13011 -0.00000 0.00062 -0.00011 0.00051 -2.12960 D66 0.97044 -0.00000 0.00072 -0.00031 0.00041 0.97085 D67 -0.07478 -0.00001 0.00056 -0.00014 0.00042 -0.07436 D68 3.02577 -0.00001 0.00066 -0.00034 0.00032 3.02608 D69 -0.00156 0.00000 0.00000 -0.00002 -0.00002 -0.00158 D70 3.14115 -0.00000 -0.00000 -0.00002 -0.00002 3.14113 D71 3.13561 0.00000 -0.00002 0.00005 0.00003 3.13564 D72 -0.00487 0.00000 -0.00002 0.00005 0.00003 -0.00484 D73 -3.14151 0.00000 -0.00000 0.00003 0.00003 -3.14148 D74 0.00749 0.00000 -0.00004 0.00006 0.00003 0.00752 D75 0.00441 -0.00000 0.00001 -0.00003 -0.00002 0.00439 D76 -3.12977 -0.00000 -0.00002 -0.00000 -0.00002 -3.12979 D77 -3.13859 -0.00000 0.00001 -0.00003 -0.00002 -3.13861 D78 0.00314 -0.00000 0.00003 -0.00004 -0.00001 0.00314 D79 0.00191 -0.00000 0.00001 -0.00003 -0.00002 0.00189 D80 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00000 0.00000 -0.00000 -0.00112 D82 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14132 D83 3.13293 0.00000 0.00003 -0.00003 0.00000 3.13294 D84 -0.00727 -0.00000 0.00004 -0.00003 0.00001 -0.00726 D85 -0.00013 0.00000 -0.00023 0.00007 -0.00016 -0.00029 D86 -3.13880 -0.00000 -0.00082 -0.00001 -0.00083 -3.13963 D87 3.13932 0.00000 0.00018 0.00011 0.00029 3.13961 D88 0.00065 0.00000 -0.00041 0.00003 -0.00038 0.00027 D89 -3.08006 -0.00001 -0.00638 -0.00004 -0.00642 -3.08648 D90 0.06201 -0.00001 -0.00636 -0.00006 -0.00643 0.05558 D91 0.06376 -0.00001 -0.00680 -0.00008 -0.00688 0.05688 D92 -3.07735 -0.00001 -0.00679 -0.00010 -0.00689 -3.08424 D93 -3.14136 0.00000 0.00001 -0.00000 0.00000 -3.14136 D94 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D95 0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00008 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00001 -3.14000 D97 3.14100 -0.00000 -0.00001 0.00002 0.00001 3.14101 D98 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D99 -0.00196 -0.00000 -0.00002 0.00002 0.00000 -0.00196 D100 3.13810 0.00000 -0.00001 0.00002 0.00000 3.13811 D101 -3.13855 -0.00000 -0.00036 -0.00001 -0.00037 -3.13892 D102 0.00755 -0.00000 -0.00084 -0.00001 -0.00085 0.00671 D103 0.00256 -0.00000 -0.00037 0.00001 -0.00036 0.00220 D104 -3.13451 -0.00000 -0.00085 0.00001 -0.00084 -3.13535 D105 3.13920 0.00000 0.00028 0.00001 0.00029 3.13949 D106 -0.00065 -0.00000 0.00021 0.00000 0.00021 -0.00043 D107 -0.00193 0.00000 0.00029 -0.00001 0.00028 -0.00165 D108 3.14141 0.00000 0.00022 -0.00002 0.00020 -3.14157 D109 -0.00150 0.00000 0.00021 -0.00000 0.00020 -0.00130 D110 -3.14083 -0.00000 -0.00003 -0.00001 -0.00004 -3.14087 D111 3.13565 0.00000 0.00068 -0.00000 0.00067 3.13632 D112 -0.00368 0.00000 0.00044 -0.00001 0.00043 -0.00325 D113 0.00024 -0.00000 -0.00004 0.00001 -0.00004 0.00020 D114 -3.14045 -0.00000 -0.00012 0.00000 -0.00011 -3.14057 D115 3.14006 0.00000 0.00003 0.00001 0.00004 3.14010 D116 -0.00063 0.00000 -0.00005 0.00000 -0.00004 -0.00067 D117 -0.00024 0.00000 0.00005 -0.00000 0.00004 -0.00019 D118 -3.14118 -0.00000 -0.00008 0.00001 -0.00007 -3.14125 D119 3.13910 0.00000 0.00028 0.00000 0.00029 3.13938 D120 -0.00185 0.00000 0.00016 0.00001 0.00018 -0.00167 D121 0.00087 -0.00000 -0.00013 -0.00000 -0.00013 0.00074 D122 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D123 3.14156 -0.00000 -0.00006 0.00001 -0.00005 3.14151 D124 -0.00068 0.00000 0.00007 -0.00000 0.00006 -0.00062 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.023441 0.000006 NO RMS Displacement 0.003569 0.000004 NO Predicted change in Energy=-1.478903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.780154 2.572864 2 9 0 -3.578278 -1.138287 1.743469 3 9 0 -7.049278 -1.129018 -1.421027 4 8 0 -0.882330 0.272718 -1.280099 5 7 0 -2.121772 2.064830 0.710423 6 7 0 1.551171 -1.020864 0.241003 7 7 0 -1.798561 2.769985 -0.409991 8 7 0 -3.444784 3.820624 0.732355 9 7 0 8.666364 1.000802 -1.656641 10 6 0 -1.573598 -0.217997 -0.146120 11 6 0 -0.893531 -1.575887 0.260818 12 6 0 -1.443097 0.809974 1.013955 13 6 0 -3.058426 -0.467495 -0.481360 14 6 0 -0.818488 -2.548193 -0.930873 15 6 0 0.479629 -1.401724 0.870814 16 6 0 -3.987730 -0.910681 0.465021 17 6 0 -3.547332 -0.261055 -1.777572 18 6 0 2.665870 -0.992631 1.062872 19 6 0 -5.327207 -1.140544 0.184149 20 6 0 -4.884148 -0.477636 -2.111882 21 6 0 -3.103305 2.707906 1.371951 22 6 0 2.426283 -1.373655 2.362005 23 6 0 -5.751911 -0.913978 -1.119354 24 6 0 3.960689 -0.571546 0.497625 25 6 0 -2.623142 3.807916 -0.350238 26 6 0 5.141812 -0.584107 1.262734 27 6 0 4.030598 -0.143214 -0.840464 28 6 0 6.351507 -0.181293 0.715167 29 6 0 5.235481 0.261559 -1.399555 30 6 0 6.407458 0.245897 -0.623947 31 6 0 7.653042 0.661995 -1.193506 32 1 0 -1.533249 -2.016564 1.029731 33 1 0 -0.384627 1.024062 1.174632 34 1 0 -1.874518 0.422632 1.935811 35 1 0 -0.169823 -2.147498 -1.710855 36 1 0 -1.811689 -2.720018 -1.352590 37 1 0 -0.415185 -3.509500 -0.601609 38 1 0 -1.072471 1.230017 -1.348331 39 1 0 -2.850479 0.071581 -2.537026 40 1 0 -6.007585 -1.482237 0.954353 41 1 0 -5.249757 -0.314324 -3.119020 42 1 0 -3.525136 2.339823 2.296333 43 1 0 3.115803 -1.435840 3.190715 44 1 0 -2.624082 4.576268 -1.110895 45 1 0 5.122779 -0.914240 2.295402 46 1 0 3.124794 -0.131389 -1.434226 47 1 0 7.254070 -0.196644 1.315948 48 1 0 5.275377 0.590436 -2.432196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467509 0.000000 3 F 8.799348 4.697016 0.000000 4 O 4.665970 4.289643 6.325819 0.000000 5 N 5.155822 3.667227 6.246925 2.951281 0.000000 6 N 2.575484 5.346254 8.760238 3.147861 4.819997 7 N 6.014141 4.804100 6.617738 2.798733 1.362731 8 N 7.243847 5.062704 6.490639 4.817030 2.198557 9 N 9.384224 12.886727 15.861055 9.583812 11.095902 10 C 3.911443 2.904518 5.695474 1.415825 2.499092 11 C 2.852363 3.098002 6.396993 2.406635 3.868533 12 C 3.743254 2.981092 6.412339 2.421939 1.458559 13 C 5.066089 2.381192 4.153010 2.433371 2.951328 14 C 3.920657 4.093456 6.409139 2.843163 5.066793 15 C 1.766711 4.159031 7.874729 3.047149 4.337051 16 C 5.270826 1.361574 3.602489 3.753583 3.520751 17 C 6.310696 3.628805 3.625481 2.763084 3.692165 18 C 2.552626 6.282819 10.028583 4.436253 5.691556 19 C 6.574389 2.343126 2.354199 4.888586 4.563574 20 C 7.453143 4.123771 2.364185 4.155652 4.696835 21 C 6.045157 3.893177 6.171987 4.230395 1.347061 22 C 1.723833 6.040922 10.205755 5.188678 5.935967 23 C 7.539555 3.601493 1.349226 5.014670 5.039772 24 C 3.997961 7.662203 11.189790 5.227611 6.632654 25 C 7.158659 5.455348 6.716442 4.048789 2.101124 26 C 4.723221 8.750897 12.494886 6.594727 7.751230 27 C 4.999851 8.097029 11.138785 4.950065 6.718063 28 C 6.101089 10.028653 13.603035 7.517686 8.765931 29 C 6.319761 9.461528 12.363231 6.118987 7.863394 30 C 6.794757 10.355460 13.550257 7.319307 8.822518 31 C 8.222116 11.747740 14.812755 8.544683 10.056832 32 H 2.777820 2.337293 6.100863 3.316598 4.135952 33 H 3.337501 3.898556 7.469323 2.614944 2.077585 34 H 3.495986 2.318677 6.360356 3.368826 2.063862 35 H 4.399765 4.956655 6.960475 2.559426 5.236067 36 H 4.788393 3.899782 5.474332 3.134555 5.219861 37 H 3.802539 4.596434 7.095727 3.870885 5.975536 38 H 5.273608 4.631107 6.425928 0.978381 2.456911 39 H 6.527416 4.507340 4.507418 2.343914 3.879431 40 H 6.969071 2.577312 2.617693 5.860110 5.266948 41 H 8.409289 5.207356 2.604838 4.775005 5.487195 42 H 5.954049 3.522178 6.186373 4.903898 2.135454 43 H 2.455493 6.855201 11.166521 6.236378 6.770431 44 H 8.090482 6.458639 7.226952 4.645737 3.142743 45 H 4.452231 8.721423 12.728588 7.089034 7.991904 46 H 4.934239 7.486172 10.222876 4.030397 6.078598 47 H 6.797302 10.881601 14.592674 8.553406 9.663712 48 H 7.142783 9.940417 12.485036 6.272609 8.171151 6 7 8 9 10 6 N 0.000000 7 N 5.100493 0.000000 8 N 6.974310 2.262487 0.000000 9 N 7.636372 10.686384 12.662488 0.000000 10 C 3.249406 3.008034 4.536906 10.422282 0.000000 11 C 2.506992 4.489506 5.987785 10.085018 1.572246 12 C 3.593754 2.448595 3.626301 10.457998 1.555483 13 C 4.698553 3.474713 4.473292 11.874674 1.542514 14 C 3.053082 5.432760 7.087002 10.153055 2.572128 15 C 1.299968 4.922780 6.533996 8.898472 2.578974 16 C 5.544524 4.370973 4.769853 12.972329 2.584829 17 C 5.535945 3.757084 4.792739 12.279303 2.561077 18 C 1.385215 6.021440 7.785677 6.882984 4.476026 19 C 6.879654 5.300622 5.334533 14.275641 3.879402 20 C 6.873462 4.792110 5.351307 13.638526 3.858934 21 C 6.070166 2.209418 1.328094 12.272396 3.633931 22 C 2.321407 6.534754 8.006605 7.792700 4.860585 23 C 7.429469 5.450116 5.582842 14.554784 4.346249 24 C 2.464452 6.720011 8.613204 5.408930 5.582807 25 C 6.410271 1.326954 1.359141 11.706388 4.165475 26 C 3.758643 7.887757 9.665019 4.843259 6.871363 27 C 2.843836 6.530783 8.606225 4.844094 5.647541 28 C 4.896217 8.740688 10.582200 3.518720 7.971853 29 C 4.232043 7.533205 9.620758 3.519025 6.940074 30 C 5.092774 8.588104 10.568108 2.595958 8.008793 31 C 6.490198 9.715467 11.698189 1.164520 9.327501 32 H 3.335739 5.005421 6.149404 10.970561 2.149209 33 H 2.966597 2.749270 4.169044 9.483517 2.168121 34 H 4.085510 3.319431 3.931971 11.151242 2.198953 35 H 2.835643 5.341037 7.232781 9.380455 2.853411 36 H 4.090903 5.570350 7.056486 11.123243 2.787897 37 H 3.281746 6.432914 8.042926 10.194629 3.519004 38 H 3.804727 1.944014 4.082691 9.746410 1.947609 39 H 5.318402 3.593354 5.009728 11.587761 2.725933 40 H 7.606347 6.136670 5.893859 15.109850 4.740210 41 H 7.618502 5.363074 5.932016 14.054414 4.728801 42 H 6.425534 3.238872 2.155286 12.886104 4.039372 43 H 3.364681 7.403041 8.758725 7.761624 5.882864 44 H 7.112542 2.106041 2.154557 11.855631 5.001927 45 H 4.121687 8.294432 9.912880 5.642963 7.161511 46 H 2.464519 5.805725 7.966921 5.660417 4.872536 47 H 5.861562 9.681419 11.443098 3.502105 8.947950 48 H 4.859218 7.673353 9.822918 3.502668 7.265547 11 12 13 14 15 11 C 0.000000 12 C 2.561557 0.000000 13 C 2.542859 2.545030 0.000000 14 C 1.539850 3.930621 3.090095 0.000000 15 C 1.512613 2.934105 3.901152 2.499115 0.000000 16 C 3.171477 3.120438 1.398448 3.830674 4.512548 17 C 3.595341 3.656163 1.400647 3.659849 4.952928 18 C 3.694972 4.487248 5.952141 4.305293 2.232463 19 C 4.455658 4.424863 2.458306 4.853174 5.853125 20 C 4.770837 4.823859 2.447849 4.712916 6.206490 21 C 4.946575 2.546880 3.676948 6.176566 5.475181 22 C 3.934088 4.643014 6.244027 4.769814 2.452325 23 C 5.093806 5.107729 2.803792 5.200467 6.559784 24 C 4.962684 5.601438 7.087821 5.365471 3.598089 25 C 5.687731 3.498740 4.299512 6.632800 6.185346 26 C 6.197808 6.735457 8.384471 6.647911 4.749531 27 C 5.245229 5.857370 7.105517 5.413477 4.137838 28 C 7.392016 7.863062 9.490017 7.727903 5.999385 29 C 6.610434 7.122443 8.376365 6.690659 5.526230 30 C 7.576684 8.039411 9.493798 7.753414 6.331518 31 C 8.953608 9.361332 10.794371 9.063173 7.744560 32 H 1.093006 2.828020 2.647485 2.153481 2.110678 33 H 2.802459 1.091793 3.480841 4.169220 2.593006 34 H 2.786039 1.089026 2.834904 4.261323 3.162989 35 H 2.176692 4.218111 3.560631 1.090731 2.764595 36 H 2.180628 4.265823 2.717951 1.092619 3.454210 37 H 2.170589 4.724882 4.031746 1.093243 2.722397 38 H 3.239518 2.427796 2.752671 3.809678 3.776199 39 H 3.791007 3.890425 2.135324 3.684011 4.987346 40 H 5.161716 5.108066 3.433441 5.622906 6.488252 41 H 5.656108 5.730287 3.432586 5.423496 7.065910 42 H 5.138235 2.884409 3.976737 6.452403 5.662987 43 H 4.967763 5.528611 7.248650 5.805468 3.511768 44 H 6.536468 4.482709 5.101422 7.351906 7.021152 45 H 6.385397 6.908383 8.651132 6.955379 4.881181 46 H 4.594202 5.267389 6.265232 4.652288 3.731469 47 H 8.330607 8.760434 10.471449 8.703113 6.895173 48 H 7.071119 7.553943 8.624225 7.017133 6.154493 16 17 18 19 20 16 C 0.000000 17 C 2.375961 0.000000 18 C 6.680908 6.870750 0.000000 19 C 1.387777 2.791023 8.042594 0.000000 20 C 2.762521 1.394900 8.206525 2.430536 0.000000 21 C 3.833914 4.351021 6.860968 4.600781 5.045410 22 C 6.704659 7.352418 1.374891 8.056923 8.617477 23 C 2.371201 2.391596 8.696398 1.389542 1.388712 24 C 7.955718 7.851326 1.474237 9.310588 9.222228 25 C 4.979147 4.409981 7.281194 5.664345 5.155724 26 C 9.170143 9.211354 2.517365 10.539133 10.579188 27 C 8.160079 7.636562 2.491321 9.466416 9.011162 28 C 10.367951 10.208189 3.789866 11.730069 11.589649 29 C 9.482532 8.806465 3.773518 10.772391 10.171563 30 C 10.515867 10.034226 4.287049 11.843885 11.412178 31 C 11.863035 11.253512 5.718471 13.177024 12.622333 32 H 2.750701 3.875473 4.322284 3.984538 4.844229 33 H 4.150799 4.513285 3.658562 5.485953 5.770785 34 H 2.899416 4.129764 4.835299 4.175273 5.123687 35 H 4.565147 3.869197 4.131396 5.586019 5.017382 36 H 3.363417 3.039666 5.372789 4.149118 3.878764 37 H 4.544738 4.663222 4.312543 5.509749 5.607563 38 H 4.045932 2.921040 4.972852 5.105960 4.245935 39 H 3.357152 1.083061 6.672475 3.874045 2.148999 40 H 2.155444 3.873957 8.687941 1.082997 3.416596 41 H 3.846259 2.168080 8.978056 3.405813 1.083821 42 H 3.759451 4.833401 7.138294 4.452162 5.405307 43 H 7.626623 8.394127 2.219592 8.967222 9.645460 44 H 5.869382 4.969561 7.982574 6.454918 5.625994 45 H 9.292560 9.601385 2.749850 10.663527 10.943187 46 H 7.402867 6.682213 2.681017 8.664518 8.045014 47 H 11.296548 11.235849 4.663606 12.667299 12.616073 48 H 9.821017 8.887844 4.640165 11.056960 10.220534 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.132228 8.900226 0.000000 24 C 7.837045 2.544345 9.852233 0.000000 25 C 2.099170 7.726683 5.716382 7.952697 0.000000 26 C 8.878695 3.034119 11.156001 1.407337 9.065652 27 C 7.994763 3.787297 9.816789 1.406711 7.753967 28 C 9.908194 4.420541 12.263565 2.432207 9.878927 29 C 9.121470 4.971403 11.053651 2.432786 8.685371 30 C 10.024954 5.233413 12.224606 2.812972 9.711572 31 C 11.245725 6.641124 13.497480 4.244410 10.779975 32 H 4.990272 4.226840 4.861211 5.705661 6.084140 33 H 3.203978 3.880736 6.150294 4.678256 3.884073 34 H 2.655247 4.680296 5.114171 6.091503 4.152904 35 H 6.456312 4.891501 5.747274 4.941876 6.583085 36 H 6.209168 5.794076 4.340684 6.431141 6.654104 37 H 7.055287 4.628043 5.956966 5.384066 7.647408 38 H 3.702482 5.725991 5.152310 5.655607 3.169595 39 H 4.721677 7.343938 3.376305 7.484299 4.335196 40 H 5.115323 8.551223 2.165306 10.020203 6.414214 41 H 5.823226 9.491334 2.147186 9.898415 5.617662 42 H 1.080698 7.015242 5.216577 8.230978 3.158042 43 H 7.691284 1.079845 9.873469 2.951875 8.542296 44 H 3.144035 8.542178 6.318717 8.511553 1.081186 45 H 9.035550 2.736163 11.398221 2.167923 9.449733 46 H 7.397665 4.054937 8.916697 2.150467 7.052086 47 H 10.757080 5.078101 13.251446 3.414170 10.787585 48 H 9.442327 5.912644 11.206601 3.415035 8.779142 26 27 28 29 30 26 C 0.000000 27 C 2.419219 0.000000 28 C 1.387606 2.794290 0.000000 29 C 2.794942 1.388584 2.431806 0.000000 30 C 2.418745 2.418212 1.406716 1.405468 0.000000 31 C 3.727219 3.727613 2.459301 2.459147 1.431438 32 H 6.831007 6.161450 8.101638 7.543671 8.420701 33 H 5.756344 4.991729 6.858534 6.228440 7.069147 34 H 7.120073 6.549678 8.337996 7.855106 8.670335 35 H 6.284893 4.734794 7.230442 5.926025 7.083102 36 H 7.730020 6.405818 8.795368 7.652098 8.768235 37 H 6.550871 5.581570 7.654997 6.840149 7.787937 38 H 6.980402 5.308956 7.833599 6.382069 7.579087 39 H 8.873827 7.090394 9.763055 8.167783 9.455138 40 H 11.189763 10.284915 12.429675 11.618444 12.633716 41 H 11.280836 9.557515 12.219166 10.640885 11.934400 42 H 9.205090 8.549508 10.315241 9.732789 10.562622 43 H 2.923572 4.331066 4.262863 5.333364 5.311767 44 H 9.621470 8.162806 10.321341 8.970662 10.027858 45 H 1.084322 3.408957 2.131695 3.879163 3.393953 46 H 3.398074 1.083132 3.877378 2.147233 3.402172 47 H 2.148160 3.878626 1.084340 3.414470 2.162357 48 H 3.879420 2.149728 3.414604 1.084482 2.161036 31 32 33 34 35 31 C 0.000000 32 H 9.823716 0.000000 33 H 8.387091 3.253573 0.000000 34 H 10.031167 2.624333 1.777889 0.000000 35 H 8.328152 3.063802 4.293131 4.775953 0.000000 36 H 10.052087 2.499566 4.737246 4.549042 1.775347 37 H 9.102088 2.477941 4.869205 4.902021 1.773607 38 H 8.745353 4.050652 2.623145 3.475735 3.514798 39 H 10.605545 4.337880 4.556759 4.591515 3.576701 40 H 13.993704 4.506759 6.160172 4.655538 6.451773 41 H 13.082165 5.824276 6.625423 6.122635 5.581146 42 H 11.829867 4.954797 3.585002 2.555414 6.888522 43 H 6.648973 5.159533 4.729558 5.471015 5.943667 44 H 10.997619 7.016953 4.780895 5.205474 7.182783 45 H 4.589033 6.864382 5.945137 7.132930 6.751493 46 H 4.603524 5.596636 4.522969 6.054520 3.872431 47 H 2.682126 8.978363 7.736910 9.170542 8.251155 48 H 2.681933 8.070860 6.725540 8.380253 6.137330 36 37 38 39 40 36 H 0.000000 37 H 1.771293 0.000000 38 H 4.018611 4.842793 0.000000 39 H 3.205464 4.743484 2.432340 0.000000 40 H 4.945669 6.148638 6.083915 4.956955 0.000000 41 H 4.552796 6.318196 4.792708 2.498835 4.304729 42 H 6.469354 7.230799 4.531094 5.381584 4.750959 43 H 6.824288 5.581188 6.726914 8.406893 9.393598 44 H 7.345351 8.397514 3.696115 4.730465 7.240084 45 H 8.040866 6.767355 7.500383 9.375342 11.225241 46 H 5.574633 4.963501 4.413371 6.079576 9.535746 47 H 9.781436 8.571436 8.858049 10.817544 13.328728 48 H 7.896275 7.248657 6.471399 8.143079 11.961184 41 42 43 44 45 41 H 0.000000 42 H 6.272549 0.000000 43 H 10.538176 7.691400 0.000000 44 H 5.902934 4.174061 9.359251 0.000000 45 H 11.716030 9.239879 2.258673 10.087734 0.000000 46 H 8.544303 8.015331 4.805388 7.437483 4.302897 47 H 13.267573 11.116929 4.709098 11.236020 2.452891 48 H 10.586254 10.142405 6.355052 8.946181 4.963620 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478302 4.310836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689196 0.0620920 0.0589380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2163668990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000066 -0.000244 0.000004 Rot= 1.000000 -0.000122 -0.000014 0.000013 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1454 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2341 1776. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366392 A.U. after 7 cycles NFock= 7 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 -0.000032927 0.000021210 -0.000089438 2 9 -0.000002002 0.000007731 -0.000008981 3 9 -0.000015310 -0.000001709 0.000002508 4 8 0.000032273 -0.000005361 -0.000020793 5 7 -0.000003324 0.000032154 0.000091666 6 7 0.000036690 0.000014724 0.000032366 7 7 0.000020422 0.000031116 -0.000051431 8 7 0.000070983 -0.000046235 -0.000023222 9 7 -0.000053048 -0.000016348 0.000024517 10 6 -0.000036066 -0.000048709 0.000068454 11 6 -0.000003995 0.000040551 -0.000044894 12 6 0.000004698 -0.000007473 -0.000036616 13 6 -0.000002509 0.000025859 -0.000124903 14 6 0.000005228 -0.000019724 -0.000037480 15 6 0.000000088 -0.000043275 0.000114167 16 6 -0.000027770 -0.000028159 0.000075566 17 6 0.000019844 0.000009519 0.000028095 18 6 -0.000053899 -0.000008415 -0.000032376 19 6 0.000003556 0.000002330 0.000005448 20 6 -0.000054612 -0.000017686 0.000024055 21 6 -0.000022701 -0.000039250 -0.000013939 22 6 0.000035277 -0.000008126 0.000030739 23 6 0.000051501 0.000018465 -0.000036611 24 6 0.000037656 -0.000002740 -0.000001184 25 6 -0.000053274 0.000020633 0.000028592 26 6 0.000022663 0.000017875 -0.000029933 27 6 -0.000011049 0.000011148 -0.000034014 28 6 -0.000062178 -0.000016608 0.000006329 29 6 0.000009684 -0.000012423 0.000051952 30 6 -0.000003086 0.000004667 -0.000018819 31 6 0.000067269 0.000030943 -0.000034133 32 1 0.000014324 -0.000014238 0.000013575 33 1 0.000004260 0.000003526 -0.000002078 34 1 -0.000017542 -0.000004402 0.000001973 35 1 -0.000006340 0.000008125 0.000015619 36 1 -0.000000671 -0.000000098 -0.000005160 37 1 -0.000003222 -0.000001181 -0.000006238 38 1 0.000002135 0.000026082 -0.000001449 39 1 0.000013443 0.000002106 0.000013009 40 1 -0.000001740 -0.000004643 -0.000002019 41 1 -0.000003122 0.000003893 0.000002164 42 1 -0.000003663 0.000007797 0.000020032 43 1 0.000017653 0.000002483 -0.000009550 44 1 0.000001497 0.000003574 0.000002257 45 1 -0.000009999 -0.000009708 0.000018559 46 1 0.000001113 0.000001177 0.000004004 47 1 0.000012492 0.000000918 0.000002877 48 1 -0.000000699 0.000007907 -0.000013263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124903 RMS 0.000030941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070868 RMS 0.000015118 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= -1.85D-07 DEPred=-1.48D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.39D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00245 0.00323 0.00364 0.00641 Eigenvalues --- 0.00711 0.00958 0.01200 0.01446 0.01485 Eigenvalues --- 0.01627 0.01730 0.01742 0.01910 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02382 0.02421 0.02446 0.02896 0.03416 Eigenvalues --- 0.03748 0.04612 0.04871 0.05098 0.05264 Eigenvalues --- 0.05511 0.05619 0.05630 0.05829 0.06252 Eigenvalues --- 0.07046 0.07881 0.08233 0.09382 0.12858 Eigenvalues --- 0.14864 0.15977 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16032 0.16092 0.16149 0.16351 0.17174 Eigenvalues --- 0.17712 0.19028 0.19316 0.21920 0.22293 Eigenvalues --- 0.22570 0.23291 0.23531 0.23755 0.24214 Eigenvalues --- 0.24288 0.24717 0.24958 0.25002 0.25021 Eigenvalues --- 0.25170 0.25385 0.25684 0.25701 0.26367 Eigenvalues --- 0.26780 0.27124 0.27604 0.28540 0.30661 Eigenvalues --- 0.30958 0.32767 0.33319 0.33676 0.34429 Eigenvalues --- 0.34521 0.34594 0.34677 0.34873 0.35124 Eigenvalues --- 0.35328 0.35436 0.35449 0.35533 0.35604 Eigenvalues --- 0.35619 0.35645 0.35881 0.35992 0.36105 Eigenvalues --- 0.36808 0.40118 0.40822 0.41138 0.41808 Eigenvalues --- 0.42419 0.42657 0.43468 0.44931 0.45538 Eigenvalues --- 0.46128 0.46387 0.46850 0.46991 0.47057 Eigenvalues --- 0.47631 0.47813 0.48632 0.49943 0.51151 Eigenvalues --- 0.52195 0.53768 0.54652 0.59435 0.61363 Eigenvalues --- 0.64704 0.66509 1.27994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.04516025D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.73250 -0.41363 -0.76321 0.44434 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234059 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33860 -0.00007 -0.00001 -0.00013 -0.00015 3.33846 R2 3.25757 0.00004 -0.00002 0.00004 0.00003 3.25760 R3 2.57300 -0.00001 -0.00001 -0.00002 -0.00003 2.57297 R4 2.54967 0.00001 0.00005 0.00001 0.00006 2.54973 R5 2.67552 0.00004 0.00003 0.00005 0.00009 2.67561 R6 1.84887 0.00002 0.00000 0.00001 0.00002 1.84889 R7 2.57519 0.00007 0.00006 0.00005 0.00011 2.57530 R8 2.75628 0.00000 0.00000 0.00001 0.00001 2.75628 R9 2.54558 -0.00003 -0.00005 -0.00001 -0.00006 2.54552 R10 2.45658 0.00001 -0.00002 0.00003 0.00001 2.45659 R11 2.61768 -0.00005 0.00001 -0.00005 -0.00004 2.61764 R12 2.50758 0.00000 0.00000 0.00001 0.00001 2.50759 R13 2.50973 -0.00002 0.00002 -0.00002 0.00000 2.50974 R14 2.56840 -0.00004 -0.00001 -0.00004 -0.00005 2.56836 R15 2.20062 -0.00006 -0.00001 -0.00001 -0.00002 2.20060 R16 2.97111 0.00000 -0.00002 -0.00003 -0.00006 2.97106 R17 2.93944 -0.00001 -0.00000 -0.00000 -0.00001 2.93943 R18 2.91493 0.00002 -0.00006 0.00005 -0.00001 2.91492 R19 2.90989 0.00003 0.00001 0.00002 0.00003 2.90993 R20 2.85842 0.00003 0.00002 0.00003 0.00005 2.85847 R21 2.06548 0.00001 0.00001 0.00001 0.00002 2.06551 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05796 0.00001 0.00002 0.00000 0.00002 2.05798 R24 2.64268 0.00006 0.00001 0.00005 0.00006 2.64274 R25 2.64684 -0.00004 -0.00001 -0.00004 -0.00006 2.64678 R26 2.06118 -0.00001 0.00000 -0.00002 -0.00002 2.06116 R27 2.06475 0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 0.00000 2.06593 R29 2.62252 -0.00001 0.00003 -0.00002 0.00001 2.62253 R30 2.63598 0.00003 0.00000 0.00003 0.00004 2.63602 R31 2.04669 0.00000 0.00001 -0.00001 -0.00000 2.04669 R32 2.59817 0.00000 0.00000 0.00001 0.00002 2.59819 R33 2.78590 0.00002 -0.00001 0.00002 0.00001 2.78591 R34 2.62585 0.00001 -0.00004 0.00002 -0.00001 2.62584 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62428 -0.00004 -0.00000 -0.00004 -0.00005 2.62424 R37 2.04813 -0.00000 -0.00001 -0.00000 -0.00001 2.04812 R38 2.04222 0.00001 0.00001 0.00001 0.00002 2.04224 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65948 -0.00002 0.00000 -0.00001 -0.00001 2.65947 R41 2.65830 0.00001 -0.00001 -0.00001 -0.00002 2.65828 R42 2.04315 0.00000 0.00001 0.00000 0.00001 2.04316 R43 2.62219 -0.00003 -0.00002 -0.00001 -0.00003 2.62216 R44 2.04907 0.00002 0.00002 0.00001 0.00003 2.04910 R45 2.62404 -0.00001 0.00000 0.00001 0.00001 2.62406 R46 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 R47 2.65831 0.00001 -0.00001 0.00000 -0.00000 2.65830 R48 2.04911 0.00001 0.00001 0.00001 0.00001 2.04912 R49 2.65595 -0.00002 -0.00001 -0.00002 -0.00003 2.65592 R50 2.04937 0.00001 0.00001 0.00001 0.00001 2.04939 R51 2.70503 0.00002 0.00002 0.00001 0.00003 2.70506 A1 1.55783 0.00002 0.00000 0.00004 0.00004 1.55787 A2 1.87559 0.00001 0.00009 -0.00002 0.00007 1.87566 A3 2.10125 0.00002 -0.00007 0.00003 -0.00004 2.10121 A4 1.90663 0.00000 -0.00001 0.00003 0.00001 1.90664 A5 2.27518 -0.00002 0.00007 -0.00006 0.00001 2.27519 A6 1.96257 0.00002 0.00002 0.00000 0.00003 1.96260 A7 1.79296 -0.00002 0.00002 -0.00003 -0.00001 1.79295 A8 1.79295 0.00005 0.00002 0.00006 0.00008 1.79303 A9 1.87073 -0.00001 0.00002 -0.00007 -0.00004 1.87068 A10 1.90426 -0.00000 -0.00001 -0.00002 -0.00003 1.90423 A11 1.93048 0.00001 -0.00009 0.00012 0.00002 1.93050 A12 1.91925 0.00001 0.00005 -0.00006 -0.00001 1.91925 A13 1.91020 0.00001 0.00006 0.00002 0.00007 1.91027 A14 1.92809 -0.00001 -0.00003 0.00001 -0.00002 1.92807 A15 1.94563 -0.00001 -0.00003 0.00001 -0.00002 1.94561 A16 1.97970 0.00000 0.00007 -0.00004 0.00003 1.97972 A17 1.85160 0.00001 0.00006 0.00001 0.00007 1.85167 A18 1.91830 0.00001 0.00001 0.00002 0.00003 1.91833 A19 1.89481 0.00000 -0.00004 0.00002 -0.00001 1.89479 A20 1.86926 -0.00001 -0.00008 -0.00002 -0.00010 1.86916 A21 1.95447 0.00003 -0.00000 0.00010 0.00010 1.95457 A22 1.88917 -0.00001 -0.00008 0.00003 -0.00005 1.88913 A23 1.87322 -0.00002 0.00003 -0.00007 -0.00004 1.87318 A24 1.89725 -0.00000 0.00000 0.00000 0.00001 1.89725 A25 1.94231 -0.00001 0.00002 -0.00007 -0.00005 1.94226 A26 1.90628 0.00001 0.00003 0.00001 0.00003 1.90632 A27 2.14582 -0.00004 -0.00004 -0.00008 -0.00012 2.14570 A28 2.10981 0.00003 0.00001 0.00007 0.00008 2.10989 A29 2.02754 0.00001 0.00003 0.00001 0.00005 2.02759 A30 1.92883 -0.00002 -0.00001 -0.00005 -0.00006 1.92877 A31 1.93232 0.00001 0.00001 -0.00000 0.00001 1.93233 A32 1.91784 0.00001 0.00003 0.00000 0.00004 1.91788 A33 1.89902 0.00001 -0.00002 0.00002 0.00000 1.89902 A34 1.89548 0.00001 -0.00001 0.00003 0.00002 1.89550 A35 1.88947 -0.00000 -0.00000 0.00001 0.00000 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-3.12156 D61 1.05607 0.00001 0.00016 0.00009 0.00024 1.05631 D62 -1.03022 0.00000 0.00014 0.00008 0.00021 -1.03001 D63 1.96243 -0.00000 0.00028 -0.00058 -0.00030 1.96213 D64 -1.22031 0.00000 0.00019 -0.00013 0.00006 -1.22025 D65 -2.12960 -0.00001 0.00030 -0.00058 -0.00028 -2.12987 D66 0.97085 -0.00000 0.00021 -0.00013 0.00008 0.97093 D67 -0.07436 -0.00001 0.00022 -0.00056 -0.00033 -0.07470 D68 3.02608 -0.00000 0.00013 -0.00011 0.00002 3.02611 D69 -0.00158 0.00000 -0.00002 0.00005 0.00004 -0.00154 D70 3.14113 -0.00000 -0.00003 -0.00003 -0.00005 3.14108 D71 3.13564 0.00001 0.00006 0.00008 0.00014 3.13578 D72 -0.00484 0.00000 0.00005 0.00000 0.00005 -0.00479 D73 -3.14148 0.00000 0.00004 0.00000 0.00004 -3.14144 D74 0.00752 0.00000 0.00004 0.00003 0.00007 0.00759 D75 0.00439 -0.00000 -0.00003 -0.00003 -0.00006 0.00433 D76 -3.12979 -0.00000 -0.00004 0.00000 -0.00003 -3.12983 D77 -3.13861 -0.00001 -0.00004 -0.00005 -0.00010 -3.13871 D78 0.00314 -0.00000 -0.00003 -0.00006 -0.00009 0.00304 D79 0.00189 -0.00000 -0.00003 0.00002 -0.00001 0.00188 D80 -3.13955 -0.00000 -0.00002 0.00002 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00000 0.00003 0.00003 -0.00110 D82 -3.14132 0.00000 0.00001 -0.00001 -0.00000 -3.14132 D83 3.13294 0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00726 -0.00000 0.00001 -0.00004 -0.00003 -0.00729 D85 -0.00029 0.00000 -0.00021 0.00014 -0.00007 -0.00035 D86 -3.13963 0.00000 -0.00053 0.00016 -0.00037 -3.14000 D87 3.13961 0.00000 0.00015 -0.00002 0.00013 3.13974 D88 0.00027 0.00000 -0.00018 -0.00000 -0.00018 0.00009 D89 -3.08648 -0.00000 -0.00378 -0.00016 -0.00394 -3.09041 D90 0.05558 -0.00000 -0.00380 -0.00009 -0.00388 0.05170 D91 0.05688 -0.00000 -0.00415 0.00001 -0.00414 0.05274 D92 -3.08424 -0.00000 -0.00416 0.00008 -0.00409 -3.08833 D93 -3.14136 0.00000 -0.00000 0.00003 0.00003 -3.14133 D94 0.00175 -0.00000 -0.00001 -0.00002 -0.00003 0.00172 D95 0.00008 0.00000 -0.00001 0.00004 0.00003 0.00010 D96 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D97 3.14101 -0.00000 0.00002 -0.00006 -0.00004 3.14097 D98 -0.00211 0.00000 0.00002 -0.00000 0.00002 -0.00209 D99 -0.00196 -0.00000 0.00001 -0.00002 -0.00001 -0.00197 D100 3.13811 0.00000 0.00001 0.00003 0.00005 3.13815 D101 -3.13892 0.00000 -0.00022 0.00004 -0.00018 -3.13911 D102 0.00671 0.00000 -0.00051 0.00004 -0.00047 0.00624 D103 0.00220 -0.00000 -0.00021 -0.00003 -0.00024 0.00197 D104 -3.13535 -0.00000 -0.00049 -0.00003 -0.00052 -3.13587 D105 3.13949 -0.00000 0.00018 -0.00004 0.00014 3.13962 D106 -0.00043 -0.00000 0.00013 -0.00004 0.00009 -0.00035 D107 -0.00165 0.00000 0.00016 0.00003 0.00019 -0.00146 D108 -3.14157 0.00000 0.00011 0.00002 0.00014 -3.14143 D109 -0.00130 0.00000 0.00012 0.00001 0.00013 -0.00117 D110 -3.14087 -0.00000 -0.00003 -0.00000 -0.00003 -3.14090 D111 3.13632 0.00000 0.00040 0.00001 0.00041 3.13673 D112 -0.00325 -0.00000 0.00025 0.00000 0.00025 -0.00300 D113 0.00020 -0.00000 -0.00003 -0.00001 -0.00003 0.00017 D114 -3.14057 -0.00000 -0.00007 -0.00001 -0.00008 -3.14064 D115 3.14010 -0.00000 0.00002 -0.00001 0.00002 3.14012 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00019 -0.00000 0.00002 0.00001 0.00003 -0.00016 D118 -3.14125 -0.00000 -0.00005 -0.00001 -0.00006 -3.14131 D119 3.13938 0.00000 0.00017 0.00002 0.00019 3.13958 D120 -0.00167 0.00000 0.00010 -0.00000 0.00010 -0.00157 D121 0.00074 0.00000 -0.00007 -0.00001 -0.00008 0.00066 D122 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D123 3.14151 -0.00000 -0.00002 -0.00001 -0.00004 3.14148 D124 -0.00062 0.00000 0.00004 0.00001 0.00005 -0.00056 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.014940 0.000006 NO RMS Displacement 0.002341 0.000004 NO Predicted change in Energy=-9.759481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764194 -1.780964 2.571991 2 9 0 -3.577626 -1.138970 1.743352 3 9 0 -7.049790 -1.127957 -1.419892 4 8 0 -0.882531 0.273075 -1.280389 5 7 0 -2.121316 2.064650 0.711118 6 7 0 1.551191 -1.020812 0.240564 7 7 0 -1.797761 2.770510 -0.408822 8 7 0 -3.445334 3.819617 0.732896 9 7 0 8.666809 1.000387 -1.656149 10 6 0 -1.573625 -0.218012 -0.146408 11 6 0 -0.893500 -1.576032 0.259882 12 6 0 -1.442780 0.809554 1.013983 13 6 0 -3.058550 -0.467253 -0.481387 14 6 0 -0.818368 -2.547742 -0.932312 15 6 0 0.479630 -1.402113 0.870083 16 6 0 -3.987540 -0.910829 0.465164 17 6 0 -3.547888 -0.260085 -1.777288 18 6 0 2.665798 -0.992783 1.062531 19 6 0 -5.327141 -1.140445 0.184650 20 6 0 -4.884863 -0.476412 -2.111213 21 6 0 -3.103711 2.706785 1.372222 22 6 0 2.426119 -1.374335 2.361501 23 6 0 -5.752258 -0.913195 -1.118591 24 6 0 3.960679 -0.571570 0.497508 25 6 0 -2.623001 3.807927 -0.349152 26 6 0 5.140870 -0.579900 1.264100 27 6 0 4.031612 -0.147373 -0.841836 28 6 0 6.350670 -0.177247 0.716687 29 6 0 5.236635 0.257249 -1.400752 30 6 0 6.407709 0.245665 -0.623736 31 6 0 7.653416 0.661661 -1.193141 32 1 0 -1.533167 -2.017182 1.028584 33 1 0 -0.384255 1.023458 1.174542 34 1 0 -1.874111 0.421916 1.935770 35 1 0 -0.169586 -2.146629 -1.711968 36 1 0 -1.811524 -2.719278 -1.354264 37 1 0 -0.415157 -3.509255 -0.603529 38 1 0 -1.072165 1.230527 -1.348001 39 1 0 -2.851236 0.072891 -2.536777 40 1 0 -6.007267 -1.482458 0.954933 41 1 0 -5.250848 -0.312541 -3.118120 42 1 0 -3.525910 2.338164 2.296231 43 1 0 3.115632 -1.437067 3.190173 44 1 0 -2.623859 4.576673 -1.109419 45 1 0 5.120972 -0.906334 2.297943 46 1 0 3.126518 -0.138682 -1.436731 47 1 0 7.252501 -0.189289 1.318654 48 1 0 5.277313 0.582849 -2.434408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466565 0.000000 3 F 8.798858 4.697037 0.000000 4 O 4.666006 4.289571 6.325934 0.000000 5 N 5.155363 3.667359 6.246903 2.951344 0.000000 6 N 2.575412 5.345755 8.760449 3.148085 4.819627 7 N 6.013715 4.804561 6.618468 2.799011 1.362788 8 N 7.243543 5.062224 6.488843 4.816559 2.198502 9 N 9.384264 12.886413 15.861815 9.584366 11.095957 10 C 3.911254 2.904372 5.695450 1.415871 2.499172 11 C 2.852332 3.097779 6.397055 2.406606 3.868554 12 C 3.742848 2.980988 6.412196 2.421948 1.458562 13 C 5.065800 2.381199 4.152989 2.433423 2.951441 14 C 3.920790 4.093571 6.409692 2.842936 5.066823 15 C 1.766634 4.158505 7.874726 3.047338 4.336892 16 C 5.270183 1.361559 3.602493 3.753621 3.520903 17 C 6.310575 3.628806 3.625500 2.763204 3.692108 18 C 2.552606 6.282136 10.028626 4.436475 5.691032 19 C 6.573737 2.343151 2.354195 4.888654 4.563674 20 C 7.452926 4.123775 2.364180 4.155798 4.696779 21 C 6.044835 3.892578 6.170307 4.230004 1.347032 22 C 1.723847 6.040071 10.205513 5.188881 5.935448 23 C 7.539069 3.601488 1.349257 5.014744 5.039755 24 C 3.997954 7.661600 11.190015 5.227909 6.632191 25 C 7.158343 5.455426 6.716092 4.048657 2.101160 26 C 4.723180 8.749538 12.494654 6.594191 7.748470 27 C 4.999886 8.097343 11.139712 4.951556 6.720360 28 C 6.101047 10.027463 13.602983 7.517333 8.763600 29 C 6.319788 9.461818 12.364279 6.120370 7.865503 30 C 6.794790 10.355059 13.550830 7.319805 8.822404 31 C 8.222167 11.747407 14.813454 8.545233 10.056837 32 H 2.777728 2.337084 6.100728 3.316619 4.136189 33 H 3.337152 3.898366 7.469205 2.614965 2.077552 34 H 3.495441 2.318481 6.360049 3.368838 2.063846 35 H 4.399768 4.956748 6.961337 2.559202 5.235977 36 H 4.788553 3.900220 5.475038 3.134112 5.219936 37 H 3.802866 4.596446 7.096153 3.870736 5.975592 38 H 5.273294 4.631232 6.426478 0.978390 2.456919 39 H 6.527452 4.507300 4.507475 2.344010 3.879266 40 H 6.968261 2.577352 2.617694 5.860161 5.267071 41 H 8.409183 5.207357 2.604818 4.775185 5.487082 42 H 5.953843 3.521194 6.183955 4.903495 2.135481 43 H 2.455539 6.854331 11.166201 6.236651 6.770034 44 H 8.090193 6.458834 7.226898 4.645687 3.142795 45 H 4.452145 8.719363 12.727877 7.087843 7.987208 46 H 4.934321 7.487259 10.224294 4.033170 6.083394 47 H 6.797236 10.879978 14.592336 8.552634 9.660114 48 H 7.142821 9.941241 12.486536 6.274663 8.174948 6 7 8 9 10 6 N 0.000000 7 N 5.100127 0.000000 8 N 6.974052 2.262442 0.000000 9 N 7.636412 10.686271 12.663318 0.000000 10 C 3.249416 3.008382 4.536400 10.422586 0.000000 11 C 2.507022 4.489686 5.987372 10.085070 1.572215 12 C 3.593366 2.448618 3.626253 10.458003 1.555480 13 C 4.698654 3.475336 4.472286 11.875103 1.542509 14 C 3.053189 5.432960 7.086405 10.152918 2.572101 15 C 1.299972 4.922691 6.533807 8.898526 2.578992 16 C 5.544374 4.371641 4.768940 12.972481 2.584764 17 C 5.536338 3.757679 4.791191 12.280159 2.561105 18 C 1.385195 6.020848 7.785486 6.883029 4.475992 19 C 6.879599 5.301349 5.333291 14.275936 3.879352 20 C 6.873865 4.792790 5.349492 13.639496 3.858955 21 C 6.069904 2.209452 1.328096 12.273058 3.633433 22 C 2.321390 6.534186 8.006464 7.792755 4.860518 23 C 7.429620 5.450826 5.581166 14.555421 4.346193 24 C 2.464442 6.719417 8.613186 5.408969 5.582844 25 C 6.410020 1.326957 1.359116 11.706850 4.165391 26 C 3.758700 7.884701 9.662341 4.843284 6.870585 27 C 2.843761 6.533233 8.609386 4.844121 5.648654 28 C 4.896253 8.738018 10.580023 3.518760 7.971263 29 C 4.232003 7.535458 9.623903 3.519031 6.941101 30 C 5.092814 8.587827 10.568635 2.595961 8.009028 31 C 6.490253 9.715305 11.698913 1.164507 9.327795 32 H 3.335715 5.005811 6.149150 10.970553 2.149246 33 H 2.966025 2.749041 4.169384 9.483412 2.168123 34 H 4.085080 3.319462 3.931924 11.151121 2.198923 35 H 2.835651 5.341104 7.232149 9.380229 2.853395 36 H 4.090980 5.570621 7.055687 11.123062 2.787803 37 H 3.281976 6.433114 8.042411 10.194459 3.518990 38 H 3.804478 1.944247 4.082334 9.746565 1.947704 39 H 5.318944 3.593766 5.008160 11.588836 2.725946 40 H 7.606163 6.137386 5.892776 15.109956 4.740144 41 H 7.619064 5.363703 5.930003 14.055687 4.728846 42 H 6.425374 3.238940 2.155276 12.886945 4.038804 43 H 3.364660 7.402560 8.758837 7.761674 5.882856 44 H 7.112336 2.106062 2.154548 11.856134 5.001938 45 H 4.121802 8.289428 9.907855 5.642995 7.160046 46 H 2.464372 5.811068 7.972744 5.660429 4.874686 47 H 5.861625 9.677388 11.439324 3.502149 8.946940 48 H 4.859135 7.677599 9.828176 3.502672 7.267164 11 12 13 14 15 11 C 0.000000 12 C 2.561522 0.000000 13 C 2.542894 2.545010 0.000000 14 C 1.539868 3.930572 3.090338 0.000000 15 C 1.512640 2.933912 3.901173 2.499178 0.000000 16 C 3.171390 3.120372 1.398479 3.830937 4.512308 17 C 3.595491 3.656064 1.400618 3.660279 4.953151 18 C 3.695000 4.486780 5.952144 4.305427 2.232469 19 C 4.455622 4.424765 2.458313 4.853569 5.852937 20 C 4.770978 4.823742 2.447823 4.713449 6.206676 21 C 4.946196 2.546863 3.675924 6.176061 5.474990 22 C 3.934127 4.642581 6.243909 4.769988 2.452330 23 C 5.093827 5.107576 2.803740 5.200935 6.559748 24 C 4.962708 5.601038 7.087926 5.365532 3.598100 25 C 5.687628 3.498756 4.299343 6.632594 6.185254 26 C 6.197932 6.733320 8.383908 6.648996 4.749574 27 C 5.245149 5.859074 7.106521 5.412233 4.137828 28 C 7.392108 7.861299 9.489620 7.728747 5.999411 29 C 6.610384 7.123943 8.377363 6.689578 5.526235 30 C 7.576742 8.039296 9.494134 7.753356 6.331572 31 C 8.953677 9.361307 10.794779 9.063080 7.744629 32 H 1.093019 2.828219 2.647468 2.153496 2.110636 33 H 2.802371 1.091792 3.480829 4.169024 2.592757 34 H 2.786035 1.089037 2.834813 4.261380 3.162731 35 H 2.176654 4.217920 3.561003 1.090721 2.764556 36 H 2.180653 4.265820 2.718199 1.092625 3.454277 37 H 2.170632 4.724878 4.031901 1.093245 2.722540 38 H 3.239441 2.427661 2.753035 3.809531 3.776076 39 H 3.791171 3.890285 2.135266 3.684370 4.987685 40 H 5.161633 5.107969 3.433452 5.623273 6.487949 41 H 5.656305 5.730161 3.432560 5.424091 7.066209 42 H 5.137823 2.884482 3.975418 6.451849 5.662854 43 H 4.967802 5.528312 7.248546 5.805586 3.511773 44 H 6.536428 4.482740 5.101427 7.351765 7.021107 45 H 6.385614 6.904757 8.649974 6.957336 4.881254 46 H 4.594020 5.271018 6.267033 4.649745 3.731443 47 H 8.330750 8.757764 10.470682 8.704486 6.895212 48 H 7.070990 7.556616 8.625753 7.015284 6.154470 16 17 18 19 20 16 C 0.000000 17 C 2.375995 0.000000 18 C 6.680604 6.871049 0.000000 19 C 1.387783 2.791053 8.042360 0.000000 20 C 2.762540 1.394921 8.206812 2.430543 0.000000 21 C 3.832890 4.349601 6.860754 4.599473 5.043765 22 C 6.704174 7.352543 1.374900 8.056452 8.617534 23 C 2.371184 2.391586 8.696395 1.389534 1.388688 24 C 7.955522 7.851771 1.474242 9.310484 9.222695 25 C 4.979130 4.409502 7.280869 5.664248 5.155234 26 C 9.169280 9.211235 2.517357 10.538439 10.579167 27 C 8.160755 7.637840 2.491341 9.467108 9.012387 28 C 10.367256 10.208243 3.789853 11.729539 11.589811 29 C 9.483219 8.807795 3.773532 10.773133 10.172892 30 C 10.515912 10.034959 4.287092 11.844050 11.412983 31 C 11.863160 11.254335 5.718530 13.177282 12.623253 32 H 2.750528 3.875488 4.322251 3.984360 4.844189 33 H 4.150704 4.513242 3.657950 5.485844 5.770725 34 H 2.899220 4.129583 4.834738 4.175022 5.123445 35 H 4.565509 3.869915 4.131417 5.586586 5.018253 36 H 3.363904 3.039990 5.372904 4.149763 3.879282 37 H 4.544870 4.663564 4.312849 5.509998 5.607988 38 H 4.046280 2.921544 4.972538 5.106403 4.246504 39 H 3.357163 1.083061 6.672956 3.874076 2.149064 40 H 2.155442 3.873987 8.687543 1.082996 3.416603 41 H 3.846274 2.168099 8.978522 3.405810 1.083818 42 H 3.757907 4.831661 7.138240 4.450161 5.403162 43 H 7.626116 8.394252 2.219594 8.966692 9.645490 44 H 5.869550 4.969316 7.982272 6.455059 5.625779 45 H 9.291076 9.600744 2.749836 10.662264 10.942679 46 H 7.404271 6.684191 2.681056 8.665838 8.046814 47 H 11.295468 11.235581 4.663588 12.666415 12.615944 48 H 9.822224 8.889686 4.640173 11.058194 10.222344 21 22 23 24 25 21 C 0.000000 22 C 6.943575 0.000000 23 C 5.130615 8.899974 0.000000 24 C 7.836986 2.544362 9.852392 0.000000 25 C 2.099219 7.726389 5.716054 7.952463 0.000000 26 C 8.876210 3.034022 11.155651 1.407332 9.062743 27 C 7.997569 3.787402 9.817698 1.406703 7.756998 28 C 9.906194 4.420467 12.263390 2.432197 9.876456 29 C 9.124197 4.971480 11.054651 2.432774 8.688328 30 C 10.025371 5.233460 12.225083 2.813009 9.711788 31 C 11.246306 6.641190 13.498068 4.244462 10.780355 32 H 4.990047 4.226804 4.861057 5.705628 6.084225 33 H 3.204388 3.880269 6.150166 4.677708 3.884185 34 H 2.655208 4.679716 5.113870 6.091009 4.152924 35 H 6.455768 4.891551 5.748016 4.941830 6.582799 36 H 6.208513 5.794256 4.341297 6.431177 6.653807 37 H 7.054862 4.628406 5.957304 5.384257 7.647251 38 H 3.702179 5.725705 5.152809 5.655349 3.169509 39 H 4.720319 7.344254 3.376322 7.484945 4.334546 40 H 5.114150 8.550563 2.165316 10.019926 6.414209 41 H 5.821486 9.491548 2.147165 9.899096 5.617029 42 H 1.080707 7.015237 5.214304 8.231098 3.158085 43 H 7.691338 1.079843 9.873164 2.951887 8.542172 44 H 3.144086 8.541900 6.318671 8.511331 1.081192 45 H 9.030891 2.735927 11.397363 2.167928 9.444601 46 H 7.402881 4.055116 8.918169 2.150464 7.058011 47 H 10.753662 5.077975 13.250961 3.414163 10.783546 48 H 9.446856 5.912751 11.208076 3.415016 8.784326 26 27 28 29 30 26 C 0.000000 27 C 2.419193 0.000000 28 C 1.387589 2.794264 0.000000 29 C 2.794892 1.388591 2.431750 0.000000 30 C 2.418753 2.418240 1.406713 1.405455 0.000000 31 C 3.727250 3.727655 2.459341 2.459163 1.431454 32 H 6.831107 6.161285 8.101699 7.543535 8.420699 33 H 5.753763 4.993647 6.856423 6.230057 7.068914 34 H 7.117917 6.551088 8.336197 7.856347 8.670103 35 H 6.285902 4.733309 7.231221 5.924753 7.082947 36 H 7.731013 6.404649 8.796145 7.651040 8.768145 37 H 6.552755 5.579677 7.656478 6.838484 7.787897 38 H 6.978719 5.310683 7.832192 6.383651 7.579118 39 H 8.873926 7.091893 9.763332 8.169344 9.456090 40 H 11.188886 10.285423 12.428955 11.619000 12.633695 41 H 11.281097 9.558913 12.219626 10.642429 11.935473 42 H 9.202905 8.552281 10.313538 9.735506 10.563217 43 H 2.923369 4.331215 4.262716 5.333474 5.311805 44 H 9.618464 8.165997 10.318749 8.973832 10.028097 45 H 1.084337 3.408949 2.131689 3.879129 3.393966 46 H 3.398055 1.083131 3.877351 2.147242 3.402191 47 H 2.148148 3.878608 1.084348 3.414423 2.162346 48 H 3.879376 2.149716 3.414563 1.084488 2.161023 31 32 33 34 35 31 C 0.000000 32 H 9.823725 0.000000 33 H 8.386953 3.253736 0.000000 34 H 10.031019 2.624582 1.777918 0.000000 35 H 8.327967 3.063777 4.292723 4.775858 0.000000 36 H 10.051955 2.499677 4.737091 4.549213 1.775342 37 H 9.101981 2.477907 4.869085 4.902111 1.773610 38 H 8.745476 4.050715 2.622845 3.475647 3.514584 39 H 10.606588 4.337915 4.556694 4.591325 3.577405 40 H 13.993775 4.506542 6.160041 4.655283 6.452287 41 H 13.083373 5.824269 6.625373 6.122384 5.582147 42 H 11.830626 4.954492 3.585615 2.555460 6.887956 43 H 6.649030 5.159490 4.729288 5.470547 5.943662 44 H 10.998032 7.017092 4.780965 5.205506 7.182569 45 H 4.589069 6.864607 5.940846 7.129278 6.753348 46 H 4.603552 5.596357 4.527123 6.057584 3.869355 47 H 2.682157 8.978491 7.733795 9.167849 8.252468 48 H 2.681943 8.070633 6.728447 8.382554 6.135200 36 37 38 39 40 36 H 0.000000 37 H 1.771302 0.000000 38 H 4.018413 4.842668 0.000000 39 H 3.205549 4.743807 2.432777 0.000000 40 H 4.946349 6.148854 6.084326 4.956984 0.000000 41 H 4.553298 6.318707 4.793305 2.498931 4.304723 42 H 6.468613 7.230332 4.530801 5.380020 4.749039 43 H 6.824430 5.581452 6.726717 8.407226 9.392850 44 H 7.345116 8.397412 3.696129 4.730021 7.240308 45 H 8.042691 6.770706 7.497601 9.374940 11.223782 46 H 5.572301 4.959683 4.417187 6.081809 9.536866 47 H 9.782734 8.573794 8.855901 10.817513 13.327642 48 H 7.894452 7.245802 6.474228 8.145173 11.962227 41 42 43 44 45 41 H 0.000000 42 H 6.270315 0.000000 43 H 10.538364 7.691656 0.000000 44 H 5.902572 4.174095 9.359130 0.000000 45 H 11.715843 9.235547 2.258128 10.082454 0.000000 46 H 8.546201 8.020260 4.805639 7.443691 4.302898 47 H 13.267777 11.113857 4.708845 11.231760 2.452872 48 H 10.588265 10.146763 6.355221 8.951801 4.963593 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.478283 4.310805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689759 0.0620888 0.0589381 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2409013094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000009 -0.000093 0.000092 Rot= 1.000000 -0.000060 -0.000012 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3348 3024. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1308 821. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366407 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 -0.000020373 0.000001262 -0.000061953 2 9 -0.000005884 0.000000916 -0.000002492 3 9 0.000003966 -0.000000135 0.000005520 4 8 0.000015659 0.000001932 -0.000008857 5 7 0.000011547 0.000008489 0.000035049 6 7 0.000034904 -0.000007017 0.000007354 7 7 0.000017245 0.000000628 -0.000036399 8 7 0.000038648 -0.000023233 -0.000002588 9 7 -0.000027385 -0.000008556 0.000012965 10 6 -0.000020603 -0.000015245 0.000042517 11 6 0.000001322 0.000011232 -0.000027809 12 6 0.000005798 0.000007302 -0.000011806 13 6 0.000001231 0.000017057 -0.000084076 14 6 0.000004851 -0.000012860 -0.000029205 15 6 -0.000008585 -0.000014401 0.000092086 16 6 -0.000033518 -0.000018302 0.000045562 17 6 0.000012123 0.000003662 0.000018044 18 6 -0.000049016 -0.000001901 -0.000023318 19 6 0.000023261 0.000000756 0.000019134 20 6 -0.000030442 -0.000009345 0.000017297 21 6 -0.000023433 -0.000007140 -0.000013197 22 6 0.000026184 0.000000149 0.000021279 23 6 0.000012098 0.000013773 -0.000039219 24 6 0.000030316 0.000000939 0.000003006 25 6 -0.000039098 0.000005700 0.000040060 26 6 0.000018182 0.000008616 -0.000014241 27 6 -0.000004860 0.000011675 -0.000034592 28 6 -0.000036189 -0.000013319 0.000013509 29 6 0.000001455 -0.000007190 0.000029918 30 6 -0.000002576 0.000004527 -0.000017518 31 6 0.000030400 0.000019246 -0.000016102 32 1 0.000013480 -0.000007285 0.000004099 33 1 0.000000783 0.000001397 -0.000000570 34 1 -0.000008512 -0.000001806 -0.000001668 35 1 -0.000003623 0.000005843 0.000008291 36 1 0.000000620 0.000001522 -0.000002411 37 1 -0.000003697 0.000001681 -0.000004442 38 1 -0.000002179 0.000012452 0.000000934 39 1 0.000009683 0.000003352 0.000007671 40 1 -0.000004465 -0.000004077 -0.000003243 41 1 -0.000003579 0.000003705 0.000000088 42 1 -0.000002245 0.000002927 0.000009877 43 1 0.000010410 -0.000000717 -0.000007118 44 1 0.000001776 -0.000000054 0.000004637 45 1 -0.000005290 -0.000006461 0.000008055 46 1 0.000002951 0.000001379 0.000003931 47 1 0.000007654 0.000000104 0.000001593 48 1 -0.000000996 0.000006819 -0.000009653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092086 RMS 0.000020057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048170 RMS 0.000009565 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= -1.52D-07 DEPred=-9.76D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.95D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00243 0.00353 0.00366 0.00625 Eigenvalues --- 0.00737 0.00957 0.01238 0.01375 0.01466 Eigenvalues --- 0.01647 0.01739 0.01792 0.01945 0.02003 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02400 0.02410 0.02445 0.02897 0.03472 Eigenvalues --- 0.03762 0.04666 0.04835 0.05003 0.05276 Eigenvalues --- 0.05509 0.05616 0.05626 0.05819 0.06244 Eigenvalues --- 0.07067 0.07961 0.08129 0.09387 0.12871 Eigenvalues --- 0.14896 0.15931 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16082 0.16134 0.16253 0.17190 Eigenvalues --- 0.17701 0.18992 0.19159 0.21882 0.22091 Eigenvalues --- 0.22482 0.22921 0.23564 0.23616 0.24065 Eigenvalues --- 0.24250 0.24741 0.24828 0.24989 0.25004 Eigenvalues --- 0.25047 0.25364 0.25694 0.25838 0.26079 Eigenvalues --- 0.26709 0.27144 0.27893 0.28554 0.30492 Eigenvalues --- 0.30980 0.32260 0.32680 0.33573 0.34429 Eigenvalues --- 0.34520 0.34620 0.34672 0.34823 0.35085 Eigenvalues --- 0.35364 0.35436 0.35472 0.35531 0.35541 Eigenvalues --- 0.35621 0.35637 0.35899 0.35913 0.36166 Eigenvalues --- 0.36239 0.40400 0.40775 0.41123 0.41542 Eigenvalues --- 0.41988 0.42449 0.43635 0.44807 0.45448 Eigenvalues --- 0.45831 0.46164 0.46607 0.46993 0.47090 Eigenvalues --- 0.47482 0.47861 0.48414 0.50765 0.51114 Eigenvalues --- 0.51786 0.53373 0.53977 0.55527 0.60230 Eigenvalues --- 0.62169 0.65923 1.25797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.34655127D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.21681 0.32784 -0.97929 0.43465 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144982 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33846 -0.00005 -0.00006 -0.00014 -0.00020 3.33825 R2 3.25760 0.00002 0.00001 0.00005 0.00006 3.25766 R3 2.57297 -0.00000 -0.00001 -0.00001 -0.00003 2.57295 R4 2.54973 -0.00001 0.00003 -0.00000 0.00003 2.54975 R5 2.67561 0.00002 0.00004 0.00004 0.00008 2.67569 R6 1.84889 0.00001 0.00000 0.00002 0.00002 1.84891 R7 2.57530 0.00003 0.00005 0.00002 0.00008 2.57537 R8 2.75628 -0.00001 -0.00001 -0.00000 -0.00001 2.75627 R9 2.54552 -0.00000 -0.00003 -0.00000 -0.00003 2.54549 R10 2.45659 0.00001 -0.00000 0.00003 0.00003 2.45662 R11 2.61764 -0.00003 -0.00002 -0.00006 -0.00007 2.61756 R12 2.50759 0.00001 0.00001 0.00002 0.00002 2.50761 R13 2.50974 -0.00003 0.00001 -0.00003 -0.00003 2.50971 R14 2.56836 -0.00003 -0.00002 -0.00004 -0.00007 2.56829 R15 2.20060 -0.00003 -0.00001 -0.00001 -0.00003 2.20057 R16 2.97106 0.00002 -0.00001 0.00000 -0.00000 2.97105 R17 2.93943 -0.00001 -0.00002 0.00000 -0.00002 2.93942 R18 2.91492 0.00002 -0.00002 0.00002 0.00001 2.91493 R19 2.90993 0.00002 0.00001 0.00003 0.00004 2.90997 R20 2.85847 0.00002 0.00003 0.00003 0.00006 2.85853 R21 2.06551 -0.00000 0.00001 0.00001 0.00002 2.06552 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05798 0.00000 0.00001 0.00000 0.00001 2.05799 R24 2.64274 0.00005 0.00003 0.00006 0.00009 2.64284 R25 2.64678 -0.00003 -0.00003 -0.00004 -0.00007 2.64671 R26 2.06116 -0.00001 -0.00001 -0.00002 -0.00003 2.06114 R27 2.06476 -0.00000 0.00000 0.00000 0.00001 2.06477 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62253 -0.00002 0.00001 -0.00003 -0.00002 2.62251 R30 2.63602 0.00002 0.00002 0.00003 0.00004 2.63606 R31 2.04669 0.00000 0.00000 0.00000 0.00001 2.04669 R32 2.59819 0.00001 0.00001 0.00001 0.00002 2.59821 R33 2.78591 0.00002 0.00000 0.00003 0.00004 2.78595 R34 2.62584 0.00002 -0.00001 0.00003 0.00002 2.62586 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62424 -0.00002 -0.00002 -0.00004 -0.00006 2.62418 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00001 0.00001 0.00001 2.04225 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65947 -0.00001 -0.00000 -0.00001 -0.00002 2.65946 R41 2.65828 0.00002 -0.00001 0.00001 0.00001 2.65829 R42 2.04316 0.00000 0.00001 -0.00000 0.00000 2.04316 R43 2.62216 -0.00002 -0.00002 -0.00003 -0.00004 2.62212 R44 2.04910 0.00001 0.00001 0.00002 0.00003 2.04913 R45 2.62406 -0.00001 0.00000 -0.00000 0.00000 2.62406 R46 2.04682 -0.00001 -0.00000 -0.00001 -0.00001 2.04681 R47 2.65830 0.00001 -0.00000 0.00002 0.00001 2.65832 R48 2.04912 0.00001 0.00001 0.00001 0.00002 2.04914 R49 2.65592 -0.00001 -0.00001 -0.00001 -0.00003 2.65590 R50 2.04939 0.00001 0.00001 0.00001 0.00002 2.04941 R51 2.70506 0.00001 0.00001 0.00001 0.00002 2.70508 A1 1.55787 0.00001 0.00001 0.00003 0.00005 1.55792 A2 1.87566 0.00000 0.00004 -0.00002 0.00001 1.87567 A3 2.10121 0.00001 -0.00003 0.00002 -0.00001 2.10120 A4 1.90664 0.00000 -0.00000 0.00002 0.00002 1.90667 A5 2.27519 -0.00001 0.00002 -0.00005 -0.00003 2.27517 A6 1.96260 0.00001 0.00001 0.00001 0.00002 1.96262 A7 1.79295 -0.00002 0.00000 -0.00006 -0.00006 1.79289 A8 1.79303 0.00002 0.00004 -0.00001 0.00003 1.79306 A9 1.87068 -0.00001 0.00000 -0.00006 -0.00006 1.87063 A10 1.90423 -0.00001 -0.00005 -0.00004 -0.00009 1.90414 A11 1.93050 0.00000 -0.00005 -0.00000 -0.00005 1.93045 A12 1.91925 0.00001 0.00005 0.00005 0.00010 1.91934 A13 1.91027 0.00001 0.00006 0.00001 0.00007 1.91034 A14 1.92807 -0.00000 -0.00001 0.00004 0.00002 1.92810 A15 1.94561 -0.00001 -0.00002 -0.00003 -0.00005 1.94556 A16 1.97972 0.00001 0.00004 0.00001 0.00005 1.97978 A17 1.85167 0.00001 0.00004 0.00004 0.00008 1.85176 A18 1.91833 0.00000 0.00000 0.00002 0.00002 1.91835 A19 1.89479 0.00000 -0.00001 0.00001 -0.00000 1.89479 A20 1.86916 -0.00001 -0.00005 -0.00005 -0.00011 1.86905 A21 1.95457 -0.00000 -0.00002 0.00004 0.00002 1.95459 A22 1.88913 0.00000 -0.00004 0.00003 -0.00001 1.88912 A23 1.87318 -0.00001 0.00002 -0.00008 -0.00006 1.87312 A24 1.89725 0.00000 0.00000 0.00001 0.00001 1.89727 A25 1.94226 -0.00000 0.00001 -0.00003 -0.00002 1.94223 A26 1.90632 0.00000 0.00003 0.00002 0.00005 1.90637 A27 2.14570 -0.00001 -0.00004 -0.00005 -0.00009 2.14561 A28 2.10989 0.00000 0.00001 0.00002 0.00004 2.10993 A29 2.02759 0.00001 0.00003 0.00002 0.00005 2.02764 A30 1.92877 -0.00001 -0.00003 -0.00005 -0.00008 1.92869 A31 1.93233 0.00000 -0.00000 -0.00000 -0.00000 1.93233 A32 1.91788 0.00000 0.00002 0.00001 0.00002 1.91790 A33 1.89902 0.00000 0.00000 0.00002 0.00002 1.89903 A34 1.89550 0.00001 0.00001 0.00002 0.00003 1.89553 A35 1.88947 -0.00000 0.00000 0.00000 0.00001 1.88948 A36 1.97865 -0.00000 -0.00000 -0.00000 -0.00000 1.97865 A37 2.10620 0.00003 -0.00000 0.00009 0.00009 2.10628 A38 2.19771 -0.00003 0.00000 -0.00009 -0.00009 2.19762 A39 2.08123 0.00001 0.00001 0.00001 0.00002 2.08125 A40 2.04052 0.00000 0.00001 0.00002 0.00004 2.04056 A41 2.16144 -0.00001 -0.00002 -0.00003 -0.00006 2.16138 A42 2.13342 -0.00000 -0.00001 -0.00001 -0.00002 2.13340 A43 2.05959 -0.00001 -0.00002 -0.00004 -0.00007 2.05952 A44 2.09015 0.00001 0.00004 0.00005 0.00009 2.09023 A45 1.99845 0.00000 -0.00001 0.00001 0.00001 1.99846 A46 2.07729 0.00001 -0.00001 0.00002 0.00002 2.07731 A47 2.20744 -0.00001 0.00001 -0.00004 -0.00002 2.20742 A48 2.04636 0.00000 -0.00001 0.00000 -0.00001 2.04635 A49 2.11144 0.00001 -0.00001 0.00003 0.00002 2.11146 A50 2.12539 -0.00001 0.00002 -0.00004 -0.00001 2.12537 A51 2.06728 -0.00000 -0.00001 -0.00001 -0.00001 2.06726 A52 2.12070 0.00000 0.00000 0.00001 0.00001 2.12071 A53 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92920 -0.00001 -0.00001 -0.00001 -0.00002 1.92918 A55 2.14354 0.00001 0.00004 0.00003 0.00007 2.14361 A56 2.21043 -0.00000 -0.00002 -0.00003 -0.00005 2.21038 A57 1.92718 -0.00002 -0.00002 -0.00005 -0.00007 1.92711 A58 2.10388 0.00002 0.00002 0.00007 0.00009 2.10396 A59 2.25213 -0.00000 -0.00000 -0.00001 -0.00002 2.25212 A60 2.06874 -0.00001 -0.00002 -0.00003 -0.00005 2.06870 A61 2.08416 0.00000 -0.00001 0.00002 0.00000 2.08417 A62 2.13028 0.00001 0.00003 0.00002 0.00005 2.13032 A63 2.12482 -0.00002 -0.00000 -0.00003 -0.00003 2.12479 A64 2.08905 0.00001 0.00001 0.00001 0.00003 2.08907 A65 2.06932 0.00001 -0.00001 0.00002 0.00001 2.06933 A66 2.00293 0.00001 -0.00002 0.00005 0.00002 2.00295 A67 2.12322 -0.00001 0.00002 -0.00005 -0.00003 2.12319 A68 2.15703 0.00000 0.00000 -0.00000 0.00000 2.15703 A69 2.11127 -0.00000 0.00001 -0.00001 0.00000 2.11127 A70 2.10104 -0.00000 0.00000 -0.00003 -0.00002 2.10101 A71 2.07087 0.00001 -0.00001 0.00003 0.00002 2.07089 A72 2.11164 -0.00001 -0.00001 -0.00003 -0.00003 2.11161 A73 2.07513 0.00000 0.00001 0.00000 0.00001 2.07513 A74 2.09642 0.00001 0.00000 0.00003 0.00003 2.09645 A75 2.09267 0.00000 0.00002 0.00001 0.00002 2.09270 A76 2.09773 0.00000 -0.00001 0.00001 0.00001 2.09774 A77 2.09278 -0.00000 -0.00001 -0.00002 -0.00003 2.09275 A78 2.09226 0.00001 0.00002 0.00002 0.00004 2.09231 A79 2.09864 -0.00000 -0.00002 -0.00001 -0.00003 2.09861 A80 2.09228 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A81 2.08920 -0.00000 -0.00003 -0.00001 -0.00004 2.08916 A82 2.09635 0.00000 0.00002 0.00001 0.00003 2.09638 A83 2.09763 0.00000 0.00001 0.00001 0.00002 2.09765 A84 3.14148 -0.00000 -0.00001 0.00003 0.00002 3.14151 A85 3.14122 0.00000 -0.00008 0.00022 0.00014 3.14135 D1 0.00660 0.00000 0.00006 0.00014 0.00020 0.00680 D2 3.11221 0.00000 0.00006 -0.00001 0.00005 3.11226 D3 -0.00328 -0.00000 -0.00003 -0.00009 -0.00013 -0.00341 D4 3.13656 -0.00000 0.00018 -0.00002 0.00016 3.13672 D5 -2.79885 -0.00000 0.00037 -0.00025 0.00012 -2.79873 D6 -0.72132 0.00000 0.00040 -0.00025 0.00015 -0.72116 D7 1.40298 -0.00000 0.00032 -0.00023 0.00009 1.40308 D8 3.12323 -0.00000 -0.00041 -0.00006 -0.00048 3.12276 D9 -0.00237 0.00000 0.00007 0.00015 0.00021 -0.00216 D10 -0.98779 0.00000 -0.00015 0.00013 -0.00003 -0.98782 D11 1.10338 0.00000 -0.00019 0.00019 -0.00000 1.10338 D12 -3.12430 0.00001 -0.00017 0.00019 0.00003 -3.12428 D13 2.13399 -0.00000 -0.00075 -0.00013 -0.00088 2.13310 D14 -2.05803 -0.00000 -0.00079 -0.00007 -0.00086 -2.05888 D15 -0.00252 -0.00000 -0.00076 -0.00007 -0.00083 -0.00335 D16 -0.00235 -0.00001 0.00004 -0.00044 -0.00040 -0.00275 D17 -3.13819 0.00000 0.00003 0.00001 0.00005 -3.13814 D18 -3.12584 -0.00000 0.00059 -0.00021 0.00038 -3.12546 D19 0.02150 0.00001 0.00058 0.00025 0.00083 0.02233 D20 -0.00798 -0.00000 -0.00007 -0.00014 -0.00021 -0.00819 D21 -3.11135 -0.00000 -0.00007 0.00002 -0.00005 -3.11141 D22 0.00547 0.00000 0.00004 0.00007 0.00011 0.00558 D23 -3.13474 -0.00000 -0.00007 -0.00000 -0.00007 -3.13481 D24 0.00644 0.00000 -0.00016 0.00020 0.00004 0.00648 D25 -3.13948 -0.00000 -0.00001 -0.00015 -0.00016 -3.13963 D26 0.00584 0.00001 -0.00013 0.00052 0.00040 0.00623 D27 3.14141 -0.00000 -0.00012 0.00004 -0.00007 3.14133 D28 -0.00783 -0.00000 0.00018 -0.00045 -0.00027 -0.00810 D29 3.13818 -0.00000 0.00003 -0.00010 -0.00007 3.13811 D30 -0.92765 -0.00000 0.00006 -0.00012 -0.00006 -0.92772 D31 1.24888 -0.00000 0.00008 -0.00011 -0.00004 1.24884 D32 -2.98725 -0.00000 0.00006 -0.00015 -0.00008 -2.98733 D33 -2.99547 0.00000 0.00009 -0.00007 0.00002 -2.99545 D34 -0.81894 0.00000 0.00011 -0.00006 0.00005 -0.81889 D35 1.22812 0.00000 0.00009 -0.00009 0.00000 1.22812 D36 1.16667 -0.00000 0.00004 -0.00015 -0.00011 1.16656 D37 -2.93998 0.00000 0.00006 -0.00014 -0.00009 -2.94007 D38 -0.89292 -0.00000 0.00004 -0.00017 -0.00013 -0.89306 D39 1.14709 0.00001 -0.00005 0.00014 0.00008 1.14717 D40 -0.93932 0.00000 0.00001 0.00006 0.00007 -0.93925 D41 -3.03944 -0.00000 -0.00003 0.00004 0.00001 -3.03943 D42 -3.08906 -0.00000 -0.00005 0.00007 0.00002 -3.08903 D43 1.10772 -0.00000 0.00001 -0.00001 0.00001 1.10773 D44 -0.99240 -0.00001 -0.00003 -0.00002 -0.00006 -0.99245 D45 -0.97868 0.00001 0.00004 0.00014 0.00019 -0.97850 D46 -3.06509 0.00001 0.00011 0.00006 0.00017 -3.06492 D47 1.11797 0.00000 0.00006 0.00005 0.00011 1.11808 D48 -3.10283 0.00001 -0.00001 0.00010 0.00009 -3.10274 D49 0.04323 0.00000 -0.00007 0.00005 -0.00002 0.04321 D50 1.12308 0.00001 -0.00002 0.00017 0.00015 1.12322 D51 -2.01405 0.00001 -0.00008 0.00011 0.00003 -2.01402 D52 -0.99263 -0.00000 -0.00011 0.00007 -0.00004 -0.99267 D53 2.15343 -0.00001 -0.00017 0.00002 -0.00015 2.15328 D54 1.12815 0.00000 0.00010 0.00015 0.00025 1.12840 D55 -0.97716 0.00000 0.00012 0.00016 0.00028 -0.97688 D56 -3.06348 0.00000 0.00011 0.00015 0.00026 -3.06322 D57 -1.08236 -0.00000 0.00006 0.00014 0.00020 -1.08216 D58 3.09551 -0.00000 0.00008 0.00016 0.00024 3.09574 D59 1.00919 -0.00000 0.00007 0.00015 0.00021 1.00940 D60 -3.12156 0.00000 0.00013 0.00019 0.00032 -3.12124 D61 1.05631 0.00000 0.00015 0.00020 0.00035 1.05667 D62 -1.03001 0.00000 0.00014 0.00019 0.00033 -1.02968 D63 1.96213 0.00000 0.00001 -0.00027 -0.00025 1.96188 D64 -1.22025 -0.00000 0.00001 -0.00044 -0.00042 -1.22067 D65 -2.12987 -0.00000 0.00002 -0.00028 -0.00026 -2.13014 D66 0.97093 -0.00001 0.00002 -0.00045 -0.00043 0.97050 D67 -0.07470 -0.00000 -0.00003 -0.00029 -0.00032 -0.07502 D68 3.02611 -0.00001 -0.00003 -0.00046 -0.00049 3.02562 D69 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D70 3.14108 -0.00000 -0.00002 -0.00003 -0.00005 3.14102 D71 3.13578 0.00000 0.00005 0.00006 0.00011 3.13589 D72 -0.00479 0.00000 0.00003 0.00002 0.00005 -0.00473 D73 -3.14144 0.00000 0.00003 0.00003 0.00006 -3.14138 D74 0.00759 0.00000 0.00004 0.00002 0.00006 0.00765 D75 0.00433 -0.00000 -0.00003 -0.00002 -0.00005 0.00428 D76 -3.12983 -0.00000 -0.00001 -0.00003 -0.00004 -3.12987 D77 -3.13871 -0.00000 -0.00003 -0.00004 -0.00007 -3.13878 D78 0.00304 -0.00000 -0.00003 -0.00005 -0.00008 0.00296 D79 0.00188 -0.00000 -0.00002 -0.00001 -0.00002 0.00186 D80 -3.13955 -0.00000 -0.00001 -0.00001 -0.00003 -3.13958 D81 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D82 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14133 D83 3.13293 0.00000 -0.00001 0.00002 0.00001 3.13294 D84 -0.00729 -0.00000 -0.00001 0.00000 -0.00001 -0.00730 D85 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00031 D86 -3.14000 -0.00000 -0.00023 -0.00004 -0.00027 -3.14028 D87 3.13974 0.00000 0.00013 0.00011 0.00024 3.13998 D88 0.00009 0.00000 -0.00011 0.00003 -0.00008 0.00001 D89 -3.09041 -0.00000 -0.00213 0.00004 -0.00209 -3.09250 D90 0.05170 -0.00000 -0.00212 0.00005 -0.00207 0.04963 D91 0.05274 -0.00000 -0.00226 -0.00004 -0.00229 0.05045 D92 -3.08833 -0.00000 -0.00225 -0.00003 -0.00228 -3.09060 D93 -3.14133 -0.00000 0.00001 -0.00000 0.00001 -3.14132 D94 0.00172 -0.00000 -0.00001 -0.00001 -0.00001 0.00171 D95 0.00010 -0.00000 0.00001 0.00000 0.00001 0.00011 D96 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D97 3.14097 0.00000 -0.00000 0.00000 -0.00000 3.14097 D98 -0.00209 0.00000 0.00001 0.00001 0.00002 -0.00207 D99 -0.00197 0.00000 0.00000 0.00002 0.00002 -0.00195 D100 3.13815 0.00000 0.00002 0.00002 0.00004 3.13819 D101 -3.13911 -0.00000 -0.00011 0.00001 -0.00010 -3.13921 D102 0.00624 -0.00000 -0.00027 0.00002 -0.00025 0.00599 D103 0.00197 -0.00000 -0.00012 -0.00000 -0.00012 0.00185 D104 -3.13587 -0.00000 -0.00028 0.00001 -0.00027 -3.13614 D105 3.13962 0.00000 0.00008 -0.00001 0.00008 3.13970 D106 -0.00035 -0.00000 0.00006 -0.00001 0.00005 -0.00030 D107 -0.00146 0.00000 0.00009 0.00000 0.00009 -0.00137 D108 -3.14143 -0.00000 0.00007 -0.00000 0.00006 -3.14137 D109 -0.00117 0.00000 0.00007 0.00001 0.00007 -0.00110 D110 -3.14090 -0.00000 -0.00002 -0.00000 -0.00002 -3.14093 D111 3.13673 0.00000 0.00022 -0.00000 0.00022 3.13695 D112 -0.00300 -0.00000 0.00013 -0.00001 0.00012 -0.00288 D113 0.00017 -0.00000 -0.00001 -0.00001 -0.00002 0.00015 D114 -3.14064 -0.00000 -0.00004 0.00000 -0.00004 -3.14068 D115 3.14012 -0.00000 0.00001 -0.00000 0.00001 3.14013 D116 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D117 -0.00016 -0.00000 0.00002 -0.00001 0.00000 -0.00016 D118 -3.14131 -0.00000 -0.00003 -0.00002 -0.00004 -3.14135 D119 3.13958 0.00000 0.00010 -0.00000 0.00010 3.13967 D120 -0.00157 -0.00000 0.00006 -0.00001 0.00005 -0.00152 D121 0.00066 0.00000 -0.00004 0.00001 -0.00003 0.00063 D122 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14136 D123 3.14148 0.00000 -0.00002 0.00001 -0.00001 3.14147 D124 -0.00056 0.00000 0.00002 0.00001 0.00003 -0.00053 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009522 0.000006 NO RMS Displacement 0.001450 0.000004 NO Predicted change in Energy=-6.320097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764375 -1.780973 2.571780 2 9 0 -3.577709 -1.139292 1.743191 3 9 0 -7.049632 -1.127580 -1.420303 4 8 0 -0.882485 0.273783 -1.279955 5 7 0 -2.121729 2.064621 0.711917 6 7 0 1.551380 -1.020765 0.240468 7 7 0 -1.798261 2.770841 -0.407869 8 7 0 -3.446696 3.818822 0.733633 9 7 0 8.667356 0.998998 -1.656594 10 6 0 -1.573637 -0.217750 -0.146151 11 6 0 -0.893336 -1.575807 0.259706 12 6 0 -1.442981 0.809572 1.014466 13 6 0 -3.058505 -0.467003 -0.481393 14 6 0 -0.818103 -2.547090 -0.932860 15 6 0 0.479787 -1.401974 0.870020 16 6 0 -3.987543 -0.910888 0.465040 17 6 0 -3.547742 -0.259439 -1.777229 18 6 0 2.665963 -0.992690 1.062399 19 6 0 -5.327100 -1.140471 0.184345 20 6 0 -4.884710 -0.475727 -2.111305 21 6 0 -3.104837 2.705942 1.372720 22 6 0 2.426319 -1.374240 2.361388 23 6 0 -5.752109 -0.912845 -1.118877 24 6 0 3.960900 -0.571657 0.497315 25 6 0 -2.624140 3.807765 -0.348208 26 6 0 5.140601 -0.577629 1.264670 27 6 0 4.032373 -0.150041 -0.842817 28 6 0 6.350465 -0.175321 0.717206 29 6 0 5.237497 0.254241 -1.401759 30 6 0 6.408102 0.244953 -0.624028 31 6 0 7.653900 0.660642 -1.193490 32 1 0 -1.532885 -2.017352 1.028292 33 1 0 -0.384497 1.023627 1.175097 34 1 0 -1.874320 0.421654 1.936140 35 1 0 -0.169173 -2.145669 -1.712215 36 1 0 -1.811210 -2.718368 -1.355039 37 1 0 -0.415021 -3.508768 -0.604404 38 1 0 -1.072130 1.231266 -1.347235 39 1 0 -2.850991 0.073812 -2.536510 40 1 0 -6.007296 -1.482744 0.954451 41 1 0 -5.250661 -0.311548 -3.118173 42 1 0 -3.527120 2.336983 2.296566 43 1 0 3.115906 -1.437151 3.189983 44 1 0 -2.625155 4.576710 -1.108276 45 1 0 5.120209 -0.901820 2.299226 46 1 0 3.127644 -0.143116 -1.438285 47 1 0 7.251927 -0.185507 1.319779 48 1 0 5.278605 0.577810 -2.436047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466766 0.000000 3 F 8.798997 4.697029 0.000000 4 O 4.665837 4.289572 6.325916 0.000000 5 N 5.155316 3.667214 6.246658 2.951336 0.000000 6 N 2.575327 5.346006 8.760535 3.148212 4.820125 7 N 6.013686 4.804439 6.618127 2.799014 1.362828 8 N 7.243591 5.061548 6.487486 4.816328 2.198461 9 N 9.384269 12.886909 15.861963 9.584741 11.097286 10 C 3.911153 2.904334 5.695416 1.415912 2.499181 11 C 2.852330 3.097924 6.397133 2.406586 3.868613 12 C 3.742802 2.980968 6.412113 2.421899 1.458556 13 C 5.065846 2.381244 4.152951 2.433420 2.951383 14 C 3.920927 4.093723 6.409724 2.842876 5.066815 15 C 1.766527 4.158690 7.874834 3.047350 4.337069 16 C 5.270306 1.361544 3.602479 3.753644 3.520777 17 C 6.310570 3.628828 3.625506 2.763187 3.691967 18 C 2.552579 6.282389 10.028698 4.436447 5.691396 19 C 6.573900 2.343155 2.354182 4.888650 4.563481 20 C 7.452993 4.123798 2.364166 4.155805 4.696596 21 C 6.044912 3.891874 6.169139 4.229768 1.347017 22 C 1.723877 6.040340 10.205668 5.188789 5.935592 23 C 7.539175 3.601490 1.349271 5.014706 5.039521 24 C 3.997953 7.661922 11.190091 5.227986 6.632827 25 C 7.158376 5.454962 6.715057 4.048523 2.101150 26 C 4.723127 8.749478 12.494530 6.593753 7.747803 27 C 4.999922 8.098111 11.140013 4.952428 6.722715 28 C 6.100981 10.027488 13.602880 7.517042 8.763301 29 C 6.319805 9.462584 12.364599 6.121225 7.867866 30 C 6.794793 10.355495 13.550959 7.320090 8.823489 31 C 8.222183 11.747888 14.813609 8.545583 10.058064 32 H 2.777702 2.337386 6.100968 3.316674 4.136343 33 H 3.337127 3.898403 7.469124 2.614869 2.077542 34 H 3.495471 2.318473 6.360007 3.368808 2.063800 35 H 4.399674 4.956888 6.961496 2.559182 5.235975 36 H 4.788764 3.900388 5.475027 3.133870 5.219743 37 H 3.803208 4.596543 7.096041 3.870734 5.975636 38 H 5.273046 4.631220 6.426509 0.978400 2.456877 39 H 6.527306 4.507281 4.507533 2.343914 3.879101 40 H 6.968516 2.577395 2.617644 5.860175 5.266902 41 H 8.409246 5.207378 2.604797 4.775209 5.486892 42 H 5.954010 3.520408 6.182750 4.903304 2.135513 43 H 2.455623 6.854663 11.166410 6.236567 6.770232 44 H 8.090232 6.458398 7.225806 4.645595 3.142790 45 H 4.452020 8.718906 12.727563 7.086953 7.985298 46 H 4.934394 7.488385 10.224795 4.034849 6.087150 47 H 6.797158 10.879798 14.592126 8.552089 9.659089 48 H 7.142861 9.942272 12.487014 6.275987 8.178339 6 7 8 9 10 6 N 0.000000 7 N 5.100658 0.000000 8 N 6.974639 2.262439 0.000000 9 N 7.636452 10.687744 12.665499 0.000000 10 C 3.249622 3.008426 4.536109 10.423045 0.000000 11 C 2.507006 4.489755 5.987177 10.085071 1.572212 12 C 3.593801 2.448640 3.626201 10.458937 1.555472 13 C 4.698806 3.475235 4.471608 11.875440 1.542513 14 C 3.053000 5.432929 7.086010 10.152461 2.572075 15 C 1.299988 4.922894 6.533957 8.898581 2.579059 16 C 5.544563 4.371505 4.768104 12.972875 2.584751 17 C 5.536403 3.757450 4.790287 12.280344 2.561101 18 C 1.385155 6.021225 7.786099 6.883056 4.476085 19 C 6.879751 5.301112 5.332188 14.276246 3.879320 20 C 6.873947 4.792501 5.348337 13.639651 3.858961 21 C 6.070478 2.209491 1.328082 12.274972 3.633114 22 C 2.321371 6.534336 8.006858 7.792752 4.860542 23 C 7.429698 5.450504 5.579911 14.555592 4.346145 24 C 2.464439 6.720088 8.614212 5.408975 5.583046 25 C 6.410632 1.326969 1.359081 11.708925 4.165231 26 C 3.758705 7.883998 9.661907 4.843298 6.870293 27 C 2.843764 6.535826 8.612406 4.844130 5.649538 28 C 4.896251 8.737700 10.580067 3.518797 7.971110 29 C 4.232022 7.538102 9.627116 3.519025 6.941965 30 C 5.092852 8.589017 10.570375 2.595960 8.009408 31 C 6.490309 9.716660 11.700903 1.164493 9.328233 32 H 3.335647 5.005973 6.149018 10.970501 2.149313 33 H 2.966596 2.749048 4.169541 9.484468 2.168126 34 H 4.085498 3.319463 3.931811 11.152040 2.198905 35 H 2.835257 5.341097 7.231838 9.379567 2.853410 36 H 4.090784 5.570343 7.054943 11.122504 2.787641 37 H 3.281874 6.433154 8.042075 10.193951 3.518975 38 H 3.804635 1.944213 4.082159 9.747166 1.947757 39 H 5.318888 3.593510 5.007375 11.588897 2.725886 40 H 7.606364 6.137172 5.891693 15.110328 4.740133 41 H 7.619134 5.363388 5.928799 14.055779 4.728870 42 H 6.425977 3.239005 2.155243 12.888868 4.038517 43 H 3.364633 7.402754 8.759375 7.761619 5.882903 44 H 7.112966 2.106059 2.154519 11.858393 5.001821 45 H 4.121792 8.287461 9.905927 5.643038 7.159287 46 H 2.464364 5.815276 7.977226 5.660432 4.876190 47 H 5.861639 9.676294 11.438477 3.502183 8.946540 48 H 4.859154 7.681466 9.832696 3.502653 7.268409 11 12 13 14 15 11 C 0.000000 12 C 2.561602 0.000000 13 C 2.542958 2.545026 0.000000 14 C 1.539890 3.930614 3.090305 0.000000 15 C 1.512669 2.934082 3.901282 2.499236 0.000000 16 C 3.171498 3.120361 1.398528 3.831010 4.512451 17 C 3.595525 3.656004 1.400580 3.660223 4.953211 18 C 3.694990 4.487077 5.952242 4.305338 2.232463 19 C 4.455723 4.424721 2.458310 4.853636 5.853074 20 C 4.771052 4.823685 2.447797 4.713446 6.206775 21 C 4.946001 2.546829 3.675250 6.175695 5.475145 22 C 3.934183 4.642704 6.244019 4.770106 2.452332 23 C 5.093887 5.107491 2.803687 5.200940 6.559839 24 C 4.962699 5.601533 7.088080 5.365315 3.598123 25 C 5.687538 3.498740 4.298843 6.632327 6.185452 26 C 6.197960 6.732791 8.383693 6.649365 4.749577 27 C 5.245090 5.860875 7.107154 5.411198 4.137876 28 C 7.392112 7.861054 9.489491 7.728931 5.999408 29 C 6.610344 7.125680 8.378002 6.688618 5.526286 30 C 7.576750 8.040084 9.494413 7.752993 6.331624 31 C 8.953699 9.362184 10.795105 9.062687 7.744699 32 H 1.093028 2.828386 2.647688 2.153521 2.110589 33 H 2.802484 1.091792 3.480842 4.169115 2.592991 34 H 2.786147 1.089043 2.834868 4.261478 3.162918 35 H 2.176609 4.217917 3.561051 1.090707 2.764448 36 H 2.180674 4.265737 2.718023 1.092628 3.454338 37 H 2.170670 4.724986 4.031808 1.093244 2.722717 38 H 3.239427 2.427548 2.753087 3.809490 3.776059 39 H 3.791106 3.890150 2.135193 3.684217 4.987632 40 H 5.161775 5.107963 3.433474 5.623389 6.488135 41 H 5.656385 5.730100 3.432538 5.424095 7.066310 42 H 5.137660 2.884511 3.974795 6.451522 5.663050 43 H 4.967873 5.528479 7.248692 5.805705 3.511778 44 H 6.536363 4.482734 5.100962 7.351512 7.021323 45 H 6.385657 6.903254 8.649409 6.958220 4.881219 46 H 4.593915 5.273918 6.268093 4.647953 3.731507 47 H 8.330786 8.756987 10.470362 8.704989 6.895213 48 H 7.070927 7.559065 8.626686 7.013873 6.154534 16 17 18 19 20 16 C 0.000000 17 C 2.376043 0.000000 18 C 6.680769 6.871046 0.000000 19 C 1.387772 2.791076 8.042505 0.000000 20 C 2.762576 1.394945 8.206845 2.430555 0.000000 21 C 3.832038 4.348773 6.861364 4.598433 5.042757 22 C 6.704361 7.352573 1.374912 8.056654 8.617624 23 C 2.371179 2.391568 8.696452 1.389544 1.388656 24 C 7.955745 7.851799 1.474263 9.310664 9.222739 25 C 4.978547 4.408774 7.281440 5.663449 5.154318 26 C 9.169159 9.210955 2.517344 10.538343 10.578962 27 C 8.161399 7.638274 2.491381 9.467616 9.012741 28 C 10.367211 10.208026 3.789829 11.729493 11.589645 29 C 9.483872 8.808250 3.773552 10.773656 10.173268 30 C 10.516248 10.035094 4.287120 11.844317 11.413105 31 C 11.863542 11.254514 5.718571 13.177587 12.623409 32 H 2.750793 3.875675 4.322201 3.984625 4.844420 33 H 4.150719 4.513159 3.658353 5.485822 5.770651 34 H 2.899227 4.129568 4.835076 4.175011 5.123431 35 H 4.565640 3.869989 4.131083 5.586732 5.018392 36 H 3.363941 3.039756 5.372807 4.149812 3.879146 37 H 4.544844 4.663432 4.312928 5.509943 5.607870 38 H 4.046332 2.921601 4.972490 5.106432 4.246575 39 H 3.357185 1.083064 6.672807 3.874100 2.149141 40 H 2.155445 3.874010 8.687764 1.082996 3.416598 41 H 3.846308 2.168128 8.978534 3.405815 1.083816 42 H 3.757013 4.830904 7.138919 4.449056 5.402195 43 H 7.626353 8.394307 2.219596 8.966952 9.645612 44 H 5.869000 4.968602 7.982855 6.454265 5.624836 45 H 9.290611 9.600182 2.749785 10.661892 10.942245 46 H 7.405269 6.684998 2.681109 8.666623 8.047447 47 H 11.295240 11.235203 4.663567 12.666219 12.615646 48 H 9.823138 8.890412 4.640204 11.058930 10.222934 21 22 23 24 25 21 C 0.000000 22 C 6.943993 0.000000 23 C 5.129496 8.900101 0.000000 24 C 7.837962 2.544376 9.852464 0.000000 25 C 2.099209 7.726720 5.715093 7.953427 0.000000 26 C 8.875853 3.033926 11.155483 1.407324 9.062243 27 C 8.000313 3.787480 9.818053 1.406707 7.760027 28 C 9.906267 4.420370 12.263256 2.432171 9.876417 29 C 9.127054 4.971513 11.055024 2.432753 8.691538 30 C 10.026938 5.233459 12.225224 2.813016 9.713449 31 C 11.248072 6.641198 13.498240 4.244482 10.782253 32 H 4.989907 4.226822 4.861288 5.705580 6.084207 33 H 3.204605 3.880430 6.150081 4.678333 3.884312 34 H 2.655106 4.679910 5.113831 6.091525 4.152856 35 H 6.455469 4.891413 5.748136 4.941361 6.582610 36 H 6.207841 5.794408 4.341240 6.430929 6.653193 37 H 7.054556 4.628751 5.957181 5.384152 7.647058 38 H 3.701989 5.725529 5.152821 5.655466 3.169406 39 H 4.719600 7.344130 3.376339 7.484824 4.333881 40 H 5.113151 8.550854 2.165317 10.020179 6.413435 41 H 5.820475 9.491623 2.147135 9.899104 5.616053 42 H 1.080714 7.015754 5.213177 8.232128 3.158069 43 H 7.691899 1.079842 9.873341 2.951873 8.542603 44 H 3.144075 8.542233 6.317687 8.512328 1.081194 45 H 9.029160 2.735706 11.396966 2.167922 9.442670 46 H 7.406936 4.055248 8.918773 2.150468 7.062630 47 H 10.752946 5.077847 13.250699 3.414149 10.782629 48 H 9.450807 5.912818 11.208641 3.415001 8.788917 26 27 28 29 30 26 C 0.000000 27 C 2.419195 0.000000 28 C 1.387566 2.794256 0.000000 29 C 2.794859 1.388591 2.431714 0.000000 30 C 2.418755 2.418259 1.406720 1.405441 0.000000 31 C 3.727269 3.727685 2.459377 2.459174 1.431467 32 H 6.831112 6.161168 8.101670 7.543431 8.420656 33 H 5.753151 4.995820 6.856155 6.232091 7.069836 34 H 7.117482 6.552744 8.336022 7.857960 8.670882 35 H 6.286040 4.731952 7.231186 5.923516 7.082356 36 H 7.731321 6.403604 8.796263 7.650024 8.767710 37 H 6.553621 5.578279 7.657044 6.837176 7.787542 38 H 6.977978 5.312099 7.831687 6.385057 7.579559 39 H 8.873493 7.092207 9.762967 8.169691 9.456091 40 H 11.188882 10.285972 12.428995 11.619562 12.634027 41 H 11.280887 9.559186 12.219444 10.642728 11.935543 42 H 9.202671 8.554937 10.313716 9.738271 10.564804 43 H 2.923183 4.331286 4.262536 5.333484 5.311752 44 H 9.617954 8.169168 10.318718 8.977258 10.029872 45 H 1.084353 3.408958 2.131694 3.879113 3.393990 46 H 3.398052 1.083127 3.877339 2.147256 3.402207 47 H 2.148138 3.878610 1.084357 3.414392 2.162342 48 H 3.879354 2.149708 3.414542 1.084500 2.161011 31 32 33 34 35 31 C 0.000000 32 H 9.823695 0.000000 33 H 8.387955 3.253905 0.000000 34 H 10.031882 2.624789 1.777956 0.000000 35 H 8.327360 3.063749 4.292712 4.775895 0.000000 36 H 10.051473 2.499832 4.737049 4.549240 1.775344 37 H 9.101565 2.477829 4.869308 4.902258 1.773620 38 H 8.746019 4.050795 2.622615 3.475561 3.514575 39 H 10.606639 4.337993 4.556508 4.591239 3.577388 40 H 13.994143 4.506841 6.160069 4.655313 6.452461 41 H 13.083472 5.824499 6.625285 6.122364 5.582314 42 H 11.832405 4.954364 3.585899 2.555414 6.887692 43 H 6.648982 5.159534 4.729484 5.470798 5.943508 44 H 11.000082 7.017095 4.781081 5.205450 7.182407 45 H 4.589111 6.864644 5.939090 7.127892 6.753990 46 H 4.603579 5.596186 4.530584 6.060144 3.867074 47 H 2.682176 8.978504 7.732911 9.167166 8.252755 48 H 2.681946 8.070496 6.731259 8.384792 6.133479 36 37 38 39 40 36 H 0.000000 37 H 1.771307 0.000000 38 H 4.018198 4.842677 0.000000 39 H 3.205197 4.743613 2.432780 0.000000 40 H 4.946478 6.148849 6.084363 4.957010 0.000000 41 H 4.553157 6.318596 4.793393 2.499050 4.304702 42 H 6.468009 7.230048 4.530658 5.379379 4.747933 43 H 6.824604 5.581793 6.726547 8.407115 9.393215 44 H 7.344492 8.397233 3.696076 4.729370 7.239524 45 H 8.043511 6.772445 7.496118 9.374231 11.223513 46 H 5.570560 4.957162 4.419878 6.082535 9.537658 47 H 9.783174 8.574884 8.854950 10.816985 13.327539 48 H 7.892962 7.243785 6.476446 8.145823 11.962982 41 42 43 44 45 41 H 0.000000 42 H 6.269347 0.000000 43 H 10.538465 7.692339 0.000000 44 H 5.901528 4.174070 9.359558 0.000000 45 H 11.715441 9.233966 2.257711 10.080476 0.000000 46 H 8.546718 8.024081 4.805781 7.448513 4.302898 47 H 13.267479 11.113277 4.708604 11.230802 2.452885 48 H 10.588753 10.150522 6.355277 8.956762 4.963588 46 47 48 46 H 0.000000 47 H 4.961696 0.000000 48 H 2.478285 4.310786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690062 0.0620809 0.0589367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2331670979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000007 -0.000083 0.000009 Rot= 1.000000 -0.000026 -0.000006 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1317 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2443 725. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366413 A.U. after 7 cycles NFock= 7 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 -0.000008457 0.000010110 -0.000018652 2 9 -0.000001182 -0.000002608 -0.000002031 3 9 0.000010810 0.000001321 0.000004547 4 8 0.000012390 0.000000759 -0.000001955 5 7 0.000002233 -0.000023685 -0.000010611 6 7 0.000019848 0.000010592 -0.000007121 7 7 0.000001897 -0.000000989 -0.000001029 8 7 -0.000014640 -0.000025230 -0.000015050 9 7 -0.000000011 0.000005081 0.000002391 10 6 -0.000004237 0.000005452 0.000008152 11 6 0.000000217 -0.000005633 -0.000009501 12 6 -0.000003077 0.000000060 0.000006030 13 6 -0.000001597 0.000005110 -0.000021287 14 6 0.000002296 -0.000004288 -0.000014974 15 6 -0.000007212 -0.000019067 0.000038908 16 6 -0.000021895 -0.000007083 0.000011972 17 6 0.000001526 0.000001170 0.000004236 18 6 -0.000027956 -0.000005473 -0.000013202 19 6 0.000025046 -0.000000547 0.000019110 20 6 -0.000006586 -0.000000818 0.000006824 21 6 0.000012713 0.000022332 0.000022271 22 6 0.000013511 -0.000007003 0.000005682 23 6 -0.000012537 0.000005124 -0.000025473 24 6 0.000012447 0.000003080 0.000002904 25 6 -0.000000269 0.000020425 0.000028321 26 6 0.000008167 -0.000000831 0.000001577 27 6 -0.000000147 0.000007518 -0.000019738 28 6 -0.000004856 -0.000004773 0.000011669 29 6 -0.000003414 0.000000468 0.000003903 30 6 -0.000000534 0.000005782 -0.000007355 31 6 -0.000005712 -0.000002055 -0.000002537 32 1 0.000002818 0.000000282 -0.000003271 33 1 0.000000225 -0.000001764 0.000001834 34 1 0.000000713 -0.000002218 -0.000001011 35 1 -0.000000339 0.000003044 -0.000000959 36 1 0.000003278 0.000001766 -0.000000402 37 1 -0.000001539 0.000003227 -0.000003446 38 1 -0.000004994 0.000001536 0.000001038 39 1 0.000001526 0.000002692 0.000002940 40 1 -0.000004195 -0.000002959 -0.000003227 41 1 -0.000002436 0.000003554 -0.000000967 42 1 0.000001515 -0.000002507 0.000003150 43 1 0.000001786 -0.000004025 -0.000003579 44 1 0.000000108 -0.000001116 0.000004723 45 1 -0.000000233 -0.000002214 -0.000003094 46 1 0.000002585 0.000002035 0.000001913 47 1 0.000001687 -0.000000614 -0.000000447 48 1 -0.000001287 0.000004981 -0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038908 RMS 0.000009759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017272 RMS 0.000004470 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= -5.70D-08 DEPred=-6.32D-08 R= 9.02D-01 Trust test= 9.02D-01 RLast= 5.04D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00241 0.00362 0.00389 0.00583 Eigenvalues --- 0.00728 0.00959 0.01248 0.01363 0.01462 Eigenvalues --- 0.01705 0.01734 0.01766 0.02000 0.02017 Eigenvalues --- 0.02054 0.02081 0.02087 0.02115 0.02121 Eigenvalues --- 0.02129 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02394 0.02418 0.02445 0.02900 0.03746 Eigenvalues --- 0.04054 0.04666 0.04854 0.05133 0.05311 Eigenvalues --- 0.05512 0.05626 0.05654 0.05881 0.06308 Eigenvalues --- 0.07331 0.08028 0.08147 0.09388 0.12867 Eigenvalues --- 0.14826 0.15658 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16027 0.16100 0.16128 0.16249 0.17186 Eigenvalues --- 0.17779 0.18954 0.19516 0.20662 0.21968 Eigenvalues --- 0.22413 0.22739 0.23470 0.23637 0.23934 Eigenvalues --- 0.24291 0.24576 0.24810 0.24994 0.25010 Eigenvalues --- 0.25063 0.25330 0.25703 0.25741 0.26180 Eigenvalues --- 0.26749 0.27181 0.27779 0.28552 0.30116 Eigenvalues --- 0.31048 0.31710 0.32985 0.33630 0.34427 Eigenvalues --- 0.34519 0.34633 0.34676 0.34800 0.35056 Eigenvalues --- 0.35324 0.35436 0.35457 0.35528 0.35576 Eigenvalues --- 0.35630 0.35636 0.35783 0.35923 0.36090 Eigenvalues --- 0.36362 0.40358 0.40801 0.41115 0.41351 Eigenvalues --- 0.41918 0.42451 0.43578 0.44528 0.45173 Eigenvalues --- 0.45680 0.46155 0.46557 0.46987 0.47083 Eigenvalues --- 0.47392 0.47931 0.48277 0.50262 0.51088 Eigenvalues --- 0.51457 0.52659 0.54016 0.55126 0.60586 Eigenvalues --- 0.62083 0.65988 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.01764219D-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: 0.81050 0.65001 -0.74502 0.28451 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037364 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33825 -0.00002 -0.00005 -0.00006 -0.00011 3.33814 R2 3.25766 0.00001 0.00002 0.00002 0.00003 3.25769 R3 2.57295 -0.00000 -0.00001 -0.00000 -0.00001 2.57293 R4 2.54975 -0.00001 0.00001 -0.00001 -0.00001 2.54975 R5 2.67569 0.00001 0.00003 0.00001 0.00003 2.67572 R6 1.84891 0.00000 0.00001 -0.00000 0.00001 1.84891 R7 2.57537 0.00000 0.00003 -0.00000 0.00002 2.57539 R8 2.75627 -0.00001 0.00001 -0.00002 -0.00001 2.75626 R9 2.54549 0.00001 -0.00001 0.00001 -0.00000 2.54549 R10 2.45662 0.00001 0.00001 0.00002 0.00003 2.45665 R11 2.61756 -0.00002 -0.00002 -0.00003 -0.00005 2.61752 R12 2.50761 0.00001 0.00000 0.00002 0.00002 2.50763 R13 2.50971 -0.00001 -0.00000 -0.00001 -0.00001 2.50970 R14 2.56829 -0.00001 -0.00001 -0.00002 -0.00003 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00001 2.20057 R16 2.97105 0.00000 -0.00002 0.00004 0.00002 2.97107 R17 2.93942 0.00000 0.00000 -0.00002 -0.00002 2.93940 R18 2.91493 0.00001 0.00001 0.00000 0.00001 2.91494 R19 2.90997 0.00001 0.00001 0.00001 0.00002 2.90999 R20 2.85853 0.00000 0.00001 0.00001 0.00002 2.85855 R21 2.06552 -0.00000 0.00001 -0.00001 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64284 0.00002 0.00002 0.00004 0.00005 2.64289 R25 2.64671 -0.00000 -0.00002 -0.00002 -0.00003 2.64668 R26 2.06114 -0.00000 -0.00001 -0.00000 -0.00001 2.06113 R27 2.06477 -0.00000 -0.00000 -0.00001 -0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00001 -0.00001 2.06593 R29 2.62251 -0.00001 -0.00000 -0.00002 -0.00003 2.62248 R30 2.63606 0.00000 0.00001 0.00001 0.00002 2.63608 R31 2.04669 -0.00000 -0.00000 0.00001 0.00000 2.04670 R32 2.59821 0.00000 0.00000 0.00001 0.00001 2.59822 R33 2.78595 0.00001 0.00000 0.00002 0.00003 2.78598 R34 2.62586 0.00002 0.00000 0.00003 0.00003 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62418 -0.00001 -0.00001 -0.00001 -0.00003 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65946 0.00000 -0.00001 0.00000 -0.00000 2.65945 R41 2.65829 0.00001 -0.00000 0.00002 0.00002 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62212 -0.00001 -0.00000 -0.00002 -0.00002 2.62210 R44 2.04913 -0.00000 0.00001 0.00000 0.00001 2.04914 R45 2.62406 -0.00001 0.00000 -0.00001 -0.00001 2.62405 R46 2.04681 -0.00000 0.00000 -0.00001 -0.00001 2.04681 R47 2.65832 0.00001 0.00000 0.00002 0.00002 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00001 2.04915 R49 2.65590 0.00000 -0.00000 -0.00000 -0.00001 2.65589 R50 2.04941 0.00000 0.00000 0.00001 0.00001 2.04942 R51 2.70508 -0.00001 0.00001 -0.00001 -0.00000 2.70508 A1 1.55792 0.00000 0.00001 0.00001 0.00002 1.55794 A2 1.87567 -0.00000 0.00000 -0.00003 -0.00003 1.87565 A3 2.10120 0.00001 0.00001 0.00003 0.00004 2.10124 A4 1.90667 -0.00000 0.00000 -0.00001 -0.00001 1.90666 A5 2.27517 -0.00001 -0.00002 -0.00002 -0.00003 2.27513 A6 1.96262 -0.00000 0.00000 -0.00001 -0.00001 1.96261 A7 1.79289 -0.00000 -0.00000 -0.00001 -0.00001 1.79288 A8 1.79306 0.00000 0.00003 -0.00001 0.00002 1.79308 A9 1.87063 -0.00000 -0.00002 0.00000 -0.00002 1.87060 A10 1.90414 0.00000 0.00001 -0.00006 -0.00005 1.90409 A11 1.93045 0.00000 0.00005 -0.00007 -0.00002 1.93043 A12 1.91934 -0.00000 -0.00004 0.00008 0.00004 1.91938 A13 1.91034 0.00000 0.00001 0.00003 0.00004 1.91038 A14 1.92810 0.00000 -0.00000 0.00002 0.00001 1.92811 A15 1.94556 0.00000 0.00001 -0.00001 -0.00000 1.94556 A16 1.97978 -0.00000 -0.00002 0.00002 -0.00000 1.97977 A17 1.85176 -0.00000 0.00001 0.00001 0.00002 1.85177 A18 1.91835 0.00000 0.00001 -0.00001 0.00000 1.91836 A19 1.89479 0.00000 0.00001 0.00001 0.00002 1.89481 A20 1.86905 0.00000 -0.00001 -0.00003 -0.00004 1.86902 A21 1.95459 0.00000 0.00005 -0.00007 -0.00002 1.95458 A22 1.88912 0.00000 0.00001 0.00000 0.00001 1.88913 A23 1.87312 -0.00000 -0.00003 0.00001 -0.00002 1.87310 A24 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A25 1.94223 -0.00000 -0.00003 0.00004 0.00001 1.94224 A26 1.90637 0.00000 0.00000 0.00002 0.00002 1.90639 A27 2.14561 -0.00000 -0.00004 0.00002 -0.00003 2.14559 A28 2.10993 0.00000 0.00003 -0.00003 0.00001 2.10993 A29 2.02764 0.00000 0.00001 0.00001 0.00002 2.02766 A30 1.92869 -0.00000 -0.00002 -0.00000 -0.00002 1.92867 A31 1.93233 -0.00000 0.00000 -0.00001 -0.00000 1.93232 A32 1.91790 -0.00000 0.00000 -0.00001 -0.00001 1.91790 A33 1.89903 0.00000 0.00001 0.00001 0.00002 1.89905 A34 1.89553 0.00000 0.00001 0.00001 0.00002 1.89555 A35 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88948 A36 1.97865 0.00000 0.00000 0.00001 0.00001 1.97866 A37 2.10628 0.00001 0.00003 0.00004 0.00007 2.10635 A38 2.19762 -0.00002 -0.00002 -0.00006 -0.00008 2.19754 A39 2.08125 0.00000 -0.00001 0.00002 0.00001 2.08126 A40 2.04056 0.00000 0.00002 -0.00000 0.00001 2.04057 A41 2.16138 -0.00000 -0.00001 -0.00002 -0.00003 2.16135 A42 2.13340 0.00000 -0.00000 0.00000 -0.00000 2.13340 A43 2.05952 -0.00000 -0.00002 -0.00001 -0.00003 2.05950 A44 2.09023 0.00000 0.00002 0.00001 0.00003 2.09026 A45 1.99846 0.00000 0.00001 0.00001 0.00002 1.99848 A46 2.07731 0.00000 0.00000 0.00001 0.00001 2.07732 A47 2.20742 -0.00001 -0.00001 -0.00002 -0.00003 2.20739 A48 2.04635 0.00000 -0.00000 0.00001 0.00000 2.04636 A49 2.11146 0.00000 0.00001 0.00002 0.00003 2.11149 A50 2.12537 -0.00001 -0.00000 -0.00003 -0.00003 2.12534 A51 2.06726 -0.00000 -0.00000 -0.00001 -0.00001 2.06725 A52 2.12071 0.00000 0.00000 0.00000 0.00001 2.12072 A53 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 -0.00002 0.00002 -0.00000 1.92918 A55 2.14361 -0.00000 0.00002 -0.00001 0.00001 2.14362 A56 2.21038 -0.00000 -0.00000 -0.00001 -0.00001 2.21037 A57 1.92711 -0.00000 -0.00002 -0.00002 -0.00004 1.92707 A58 2.10396 0.00000 0.00003 0.00001 0.00004 2.10401 A59 2.25212 0.00000 -0.00001 0.00001 -0.00000 2.25211 A60 2.06870 -0.00000 -0.00001 -0.00002 -0.00003 2.06867 A61 2.08417 0.00000 0.00000 0.00001 0.00001 2.08418 A62 2.13032 0.00000 0.00001 0.00001 0.00001 2.13034 A63 2.12479 -0.00001 -0.00001 -0.00001 -0.00003 2.12476 A64 2.08907 0.00000 0.00001 -0.00000 0.00001 2.08908 A65 2.06933 0.00000 0.00001 0.00001 0.00002 2.06935 A66 2.00295 0.00000 -0.00002 0.00002 0.00000 2.00295 A67 2.12319 -0.00000 0.00000 -0.00002 -0.00002 2.12317 A68 2.15703 0.00000 0.00001 0.00000 0.00002 2.15705 A69 2.11127 -0.00000 0.00000 -0.00001 -0.00001 2.11126 A70 2.10101 0.00000 -0.00002 0.00001 -0.00001 2.10100 A71 2.07089 0.00000 0.00002 0.00000 0.00002 2.07092 A72 2.11161 -0.00000 -0.00001 -0.00001 -0.00002 2.11158 A73 2.07513 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00206 D99 -0.00195 0.00000 -0.00001 0.00003 0.00002 -0.00193 D100 3.13819 0.00000 0.00001 -0.00000 0.00001 3.13820 D101 -3.13921 -0.00000 0.00004 -0.00003 0.00001 -3.13920 D102 0.00599 -0.00000 0.00007 -0.00002 0.00005 0.00603 D103 0.00185 0.00000 0.00002 0.00001 0.00003 0.00187 D104 -3.13614 0.00000 0.00005 0.00002 0.00006 -3.13608 D105 3.13970 0.00000 -0.00003 0.00003 -0.00001 3.13970 D106 -0.00030 0.00000 -0.00003 0.00002 -0.00001 -0.00031 D107 -0.00137 -0.00000 -0.00001 -0.00001 -0.00002 -0.00139 D108 -3.14137 -0.00000 -0.00001 -0.00002 -0.00002 -3.14139 D109 -0.00110 -0.00000 -0.00001 -0.00000 -0.00001 -0.00111 D110 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D111 3.13695 -0.00000 -0.00004 -0.00001 -0.00005 3.13690 D112 -0.00288 -0.00000 -0.00003 -0.00000 -0.00003 -0.00291 D113 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 0.00001 0.00000 0.00001 -3.14068 D115 3.14013 0.00000 -0.00001 0.00001 0.00000 3.14013 D116 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D117 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00001 0.00001 -3.14134 D119 3.13967 -0.00000 -0.00001 -0.00001 -0.00002 3.13965 D120 -0.00152 0.00000 -0.00001 0.00001 -0.00001 -0.00152 D121 0.00063 -0.00000 0.00001 0.00001 0.00001 0.00065 D122 -3.14136 -0.00000 0.00001 -0.00001 -0.00000 -3.14137 D123 3.14147 -0.00000 -0.00000 0.00001 0.00001 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002385 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-2.262060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764274 -1.780365 2.571850 2 9 0 -3.577637 -1.139101 1.743288 3 9 0 -7.049680 -1.127613 -1.420052 4 8 0 -0.882575 0.273898 -1.280075 5 7 0 -2.121913 2.064615 0.711856 6 7 0 1.551473 -1.020721 0.240451 7 7 0 -1.798905 2.770781 -0.408111 8 7 0 -3.447325 3.818471 0.733667 9 7 0 8.667691 0.998474 -1.656375 10 6 0 -1.573644 -0.217684 -0.146220 11 6 0 -0.893226 -1.575717 0.259561 12 6 0 -1.442935 0.809680 1.014342 13 6 0 -3.058529 -0.466971 -0.481398 14 6 0 -0.817772 -2.546870 -0.933111 15 6 0 0.479828 -1.401790 0.870033 16 6 0 -3.987530 -0.910787 0.465146 17 6 0 -3.547816 -0.259482 -1.777208 18 6 0 2.665991 -0.992530 1.062424 19 6 0 -5.327082 -1.140386 0.184513 20 6 0 -4.884811 -0.475787 -2.111211 21 6 0 -3.104892 2.705868 1.372916 22 6 0 2.426294 -1.373864 2.361473 23 6 0 -5.752146 -0.912839 -1.118721 24 6 0 3.960999 -0.571661 0.497339 25 6 0 -2.624979 3.807553 -0.348314 26 6 0 5.140725 -0.578053 1.264647 27 6 0 4.032491 -0.149808 -0.842727 28 6 0 6.350643 -0.175893 0.717221 29 6 0 5.237682 0.254322 -1.401624 30 6 0 6.408311 0.244639 -0.623941 31 6 0 7.654175 0.660170 -1.193373 32 1 0 -1.532770 -2.017412 1.028066 33 1 0 -0.384455 1.023888 1.174791 34 1 0 -1.874090 0.421744 1.936094 35 1 0 -0.168758 -2.145305 -1.712314 36 1 0 -1.810810 -2.718159 -1.355441 37 1 0 -0.414682 -3.508557 -0.604700 38 1 0 -1.072451 1.231333 -1.347432 39 1 0 -2.851075 0.073719 -2.536522 40 1 0 -6.007273 -1.482619 0.954644 41 1 0 -5.250818 -0.311667 -3.118070 42 1 0 -3.526823 2.336963 2.296944 43 1 0 3.115852 -1.436636 3.190104 44 1 0 -2.626416 4.576368 -1.108515 45 1 0 5.120292 -0.902496 2.299127 46 1 0 3.127740 -0.142584 -1.438150 47 1 0 7.252138 -0.186398 1.319746 48 1 0 5.278821 0.578085 -2.435857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466534 0.000000 3 F 8.798821 4.697013 0.000000 4 O 4.665773 4.289598 6.325901 0.000000 5 N 5.154951 3.666985 6.246459 2.951341 0.000000 6 N 2.575298 5.346055 8.760625 3.148433 4.820299 7 N 6.013567 4.804121 6.617563 2.799001 1.362840 8 N 7.243166 5.061011 6.486850 4.816337 2.198456 9 N 9.384233 12.887009 15.862278 9.585102 11.097780 10 C 3.910977 2.904348 5.695401 1.415930 2.499156 11 C 2.852344 3.098087 6.397173 2.406588 3.868624 12 C 3.742451 2.980950 6.412096 2.421862 1.458550 13 C 5.065684 2.381273 4.152928 2.433424 2.951277 14 C 3.921115 4.094116 6.409999 2.842765 5.066803 15 C 1.766468 4.158678 7.874843 3.047463 4.337054 16 C 5.270105 1.361538 3.602465 3.753667 3.520569 17 C 6.310429 3.628844 3.625502 2.763177 3.691893 18 C 2.552563 6.282353 10.028719 4.436605 5.691490 19 C 6.573703 2.343146 2.354175 4.888646 4.563247 20 C 7.452862 4.123815 2.364157 4.155804 4.696484 21 C 6.044351 3.891586 6.169085 4.229839 1.347017 22 C 1.723894 6.040237 10.205619 5.188893 5.935534 23 C 7.539008 3.601496 1.349268 5.014689 5.039329 24 C 3.997951 7.661945 11.190198 5.228228 6.633082 25 C 7.158158 5.454516 6.714348 4.048564 2.101159 26 C 4.723098 8.749498 12.494624 6.594056 7.748237 27 C 4.999929 8.098162 11.140194 4.952643 6.722878 28 C 6.100942 10.027528 13.603028 7.517375 8.763795 29 C 6.319796 9.462661 12.364844 6.121495 7.868138 30 C 6.794768 10.355562 13.551177 7.320408 8.823909 31 C 8.222156 11.747977 14.813876 8.545924 10.058541 32 H 2.777746 2.337618 6.100928 3.316681 4.136426 33 H 3.336943 3.898477 7.469096 2.614761 2.077542 34 H 3.494915 2.318509 6.360107 3.368784 2.063783 35 H 4.399749 4.957226 6.961911 2.559083 5.235918 36 H 4.788959 3.900926 5.475378 3.133641 5.219715 37 H 3.803559 4.596918 7.096259 3.870662 5.975634 38 H 5.273012 4.631141 6.426288 0.978403 2.456908 39 H 6.527162 4.507283 4.507549 2.343869 3.879086 40 H 6.968347 2.577420 2.617599 5.860192 5.266672 41 H 8.409137 5.207397 2.604792 4.775213 5.486811 42 H 5.953275 3.520246 6.183031 4.903402 2.135521 43 H 2.455668 6.854531 11.166337 6.236653 6.770129 44 H 8.090113 6.457877 7.224799 4.645607 3.142798 45 H 4.451957 8.718882 12.727576 7.087241 7.985781 46 H 4.934409 7.488436 10.224994 4.034980 6.087126 47 H 6.797122 10.879846 14.592271 8.552455 9.659680 48 H 7.142867 9.942375 12.487322 6.276237 8.178553 6 7 8 9 10 6 N 0.000000 7 N 5.101093 0.000000 8 N 6.974886 2.262433 0.000000 9 N 7.636468 10.688726 12.666424 0.000000 10 C 3.249730 3.008364 4.536015 10.423270 0.000000 11 C 2.506979 4.489775 5.987108 10.085058 1.572221 12 C 3.593850 2.448674 3.626180 10.459117 1.555464 13 C 4.698918 3.474919 4.471305 11.875704 1.542521 14 C 3.052819 5.432831 7.085920 10.152171 2.572090 15 C 1.300004 4.923070 6.533931 8.898601 2.579074 16 C 5.544648 4.371109 4.767579 12.973077 2.584763 17 C 5.536532 3.757075 4.790021 12.280703 2.561098 18 C 1.385129 6.021651 7.786299 6.883049 4.476127 19 C 6.879823 5.300609 5.331540 14.276458 3.879311 20 C 6.874084 4.792031 5.347929 13.640038 3.858968 21 C 6.070559 2.209497 1.328076 12.275402 3.633133 22 C 2.321369 6.534599 8.006841 7.792697 4.860533 23 C 7.429794 5.449966 5.579322 14.555888 4.346133 24 C 2.464439 6.720733 8.614660 5.408952 5.583166 25 C 6.411055 1.326978 1.359064 11.710095 4.165175 26 C 3.758678 7.884877 9.662607 4.843273 6.870456 27 C 2.843803 6.536353 8.612776 4.844136 5.649645 28 C 4.896230 8.738672 10.580897 3.518779 7.971299 29 C 4.232054 7.538779 9.627667 3.519037 6.942118 30 C 5.092855 8.589899 10.571137 2.595956 8.009592 31 C 6.490317 9.717615 11.701780 1.164489 9.328441 32 H 3.335609 5.006019 6.148962 10.970469 2.149334 33 H 2.966687 2.749160 4.169587 9.484592 2.168119 34 H 4.085388 3.319477 3.931750 11.152022 2.198902 35 H 2.834992 5.340994 7.231767 9.379195 2.853432 36 H 4.090614 5.570101 7.054791 11.122181 2.787622 37 H 3.281673 6.433102 8.041983 10.193569 3.518983 38 H 3.805010 1.944211 4.082191 9.747822 1.947757 39 H 5.319005 3.593234 5.007277 11.589296 2.725856 40 H 7.606449 6.136682 5.890987 15.110519 4.740150 41 H 7.619290 5.362934 5.928449 14.056240 4.728882 42 H 6.425909 3.239016 2.155232 12.889005 4.038586 43 H 3.364627 7.402995 8.759311 7.761510 5.882880 44 H 7.113500 2.106059 2.154514 11.859947 5.001727 45 H 4.121721 8.288389 9.906677 5.643024 7.159432 46 H 2.464436 5.815540 7.977357 5.660450 4.876242 47 H 5.861616 9.677385 11.439448 3.502143 8.946757 48 H 4.859210 7.682049 9.833189 3.502679 7.268560 11 12 13 14 15 11 C 0.000000 12 C 2.561638 0.000000 13 C 2.543005 2.545039 0.000000 14 C 1.539902 3.930627 3.090472 0.000000 15 C 1.512681 2.934015 3.901310 2.499260 0.000000 16 C 3.171610 3.120350 1.398556 3.831351 4.512460 17 C 3.595518 3.656007 1.400563 3.660299 4.953248 18 C 3.694960 4.487042 5.952288 4.305199 2.232447 19 C 4.455807 4.424700 2.458303 4.853984 5.853073 20 C 4.771075 4.823693 2.447790 4.713610 6.206823 21 C 4.946008 2.546803 3.675261 6.175754 5.475031 22 C 3.934208 4.642582 6.244010 4.770135 2.452327 23 C 5.093934 5.107477 2.803667 5.201207 6.559856 24 C 4.962677 5.601598 7.088205 5.365098 3.598134 25 C 5.687537 3.498757 4.298516 6.632245 6.185584 26 C 6.197911 6.732982 8.383841 6.649065 4.749550 27 C 5.245088 5.860855 7.107300 5.411019 4.137925 28 C 7.392063 7.861265 9.489675 7.728602 5.999387 29 C 6.610341 7.125725 8.378198 6.688400 5.526329 30 C 7.576722 8.040230 9.494618 7.752701 6.331634 31 C 8.953674 9.362359 10.795341 9.062379 7.744713 32 H 1.093028 2.828553 2.647695 2.153546 2.110572 33 H 2.802577 1.091792 3.480847 4.169091 2.593024 34 H 2.786163 1.089043 2.834957 4.261551 3.162703 35 H 2.176597 4.217833 3.561282 1.090702 2.764415 36 H 2.180680 4.265777 2.718197 1.092625 3.454357 37 H 2.170674 4.725016 4.031919 1.093241 2.722766 38 H 3.239456 2.427556 2.752955 3.809375 3.776249 39 H 3.791028 3.890133 2.135163 3.684120 4.987650 40 H 5.161906 5.107972 3.433489 5.623804 6.488156 41 H 5.656396 5.730115 3.432534 5.424212 7.066373 42 H 5.137687 2.884484 3.974988 6.451669 5.662826 43 H 4.967910 5.528328 7.248666 5.805765 3.511776 44 H 6.536339 4.482754 5.100517 7.351359 7.021522 45 H 6.385566 6.903489 8.649515 6.957867 4.881138 46 H 4.593937 5.273765 6.268216 4.647872 3.731588 47 H 8.330735 8.757268 10.470563 8.704632 6.895187 48 H 7.070948 7.559068 8.626903 7.013703 6.154604 16 17 18 19 20 16 C 0.000000 17 C 2.376067 0.000000 18 C 6.680776 6.871119 0.000000 19 C 1.387757 2.791080 8.042500 0.000000 20 C 2.762599 1.394955 8.206924 2.430565 0.000000 21 C 3.831878 4.348881 6.861315 4.598271 5.042835 22 C 6.704299 7.352586 1.374919 8.056581 8.617639 23 C 2.371183 2.391557 8.696480 1.389560 1.388640 24 C 7.955824 7.851963 1.474278 9.310733 9.222910 25 C 4.978051 4.408418 7.281850 5.662805 5.153800 26 C 9.169239 9.211141 2.517339 10.538401 10.579142 27 C 8.161516 7.638478 2.491405 9.467738 9.012968 28 C 10.367324 10.208264 3.789817 11.729589 11.589883 29 C 9.484031 8.808521 3.773561 10.773823 10.173566 30 C 10.516397 10.035369 4.287116 11.844464 11.413395 31 C 11.863721 11.254831 5.718567 13.177769 12.623747 32 H 2.750880 3.875602 4.322171 3.984665 4.844362 33 H 4.150748 4.513113 3.658386 5.485826 5.770618 34 H 2.899303 4.129654 4.834853 4.175097 5.123542 35 H 4.566003 3.870216 4.130843 5.587139 5.018721 36 H 3.364407 3.039764 5.372673 4.150300 3.879291 37 H 4.545131 4.663453 4.312800 5.510242 5.607970 38 H 4.046208 2.921416 4.972818 5.106250 4.246376 39 H 3.357200 1.083065 6.672879 3.874106 2.149170 40 H 2.155450 3.874016 8.687768 1.082998 3.416592 41 H 3.846333 2.168144 8.978639 3.405826 1.083818 42 H 3.757075 4.831220 7.138663 4.449185 5.402548 43 H 7.626266 8.394305 2.219601 8.966854 9.645609 44 H 5.868382 4.968056 7.983431 6.453432 5.624057 45 H 9.290638 9.600316 2.749751 10.661885 10.942360 46 H 7.405385 6.685183 2.681136 8.666756 8.047671 47 H 11.295362 11.235456 4.663561 12.666318 12.615892 48 H 9.823330 8.890718 4.640224 11.059143 10.223280 21 22 23 24 25 21 C 0.000000 22 C 6.943737 0.000000 23 C 5.129449 8.900066 0.000000 24 C 7.838089 2.544376 9.852574 0.000000 25 C 2.099205 7.726926 5.714438 7.954102 0.000000 26 C 8.876152 3.033889 11.155589 1.407323 9.063186 27 C 8.000387 3.787490 9.818223 1.406715 7.760609 28 C 9.906645 4.420318 12.263411 2.432155 9.877499 29 C 9.127250 4.971498 11.055253 2.432741 8.692316 30 C 10.027268 5.233422 12.225435 2.812996 9.714456 31 C 11.248477 6.641157 13.498495 4.244463 10.783373 32 H 4.989977 4.226857 4.861266 5.705555 6.084206 33 H 3.204542 3.880431 6.150058 4.678428 3.884403 34 H 2.655045 4.679579 5.113935 6.091398 4.152837 35 H 6.455494 4.891335 5.748525 4.941033 6.582555 36 H 6.207950 5.794448 4.341582 6.430709 6.652976 37 H 7.054593 4.628849 5.957389 5.383905 7.647001 38 H 3.702076 5.725753 5.152604 5.655933 3.169462 39 H 4.719782 7.344146 3.376340 7.484996 4.333693 40 H 5.112944 8.550792 2.165313 10.020250 6.412764 41 H 5.820608 9.491665 2.147122 9.899310 5.615564 42 H 1.080715 7.015270 5.213448 8.232020 3.158061 43 H 7.691564 1.079842 9.873283 2.951853 8.542778 44 H 3.144075 8.542597 6.316778 8.513225 1.081195 45 H 9.029496 2.735635 11.397003 2.167914 9.443660 46 H 7.406853 4.055270 8.918951 2.150475 7.062939 47 H 10.753423 5.077799 13.250857 3.414144 10.783854 48 H 9.450971 5.912816 11.208922 3.414998 8.789616 26 27 28 29 30 26 C 0.000000 27 C 2.419215 0.000000 28 C 1.387555 2.794270 0.000000 29 C 2.794861 1.388587 2.431722 0.000000 30 C 2.418751 2.418259 1.406729 1.405438 0.000000 31 C 3.727263 3.727682 2.459383 2.459170 1.431467 32 H 6.831052 6.161164 8.101606 7.543420 8.420615 33 H 5.753426 4.995733 6.856412 6.232060 7.069960 34 H 7.117448 6.552573 8.336009 7.857843 8.670830 35 H 6.285633 4.731668 7.230754 5.923202 7.081964 36 H 7.731026 6.403395 8.795928 7.649772 8.767395 37 H 6.553233 5.578100 7.656615 6.836927 7.787174 38 H 6.978567 5.312505 7.832330 6.385551 7.580158 39 H 8.873701 7.092417 9.763235 8.169981 9.456395 40 H 11.188932 10.286097 12.429078 11.619723 12.634162 41 H 11.281105 9.559456 12.219729 10.643080 11.935888 42 H 9.202682 8.554811 10.313792 9.738242 10.564860 43 H 2.923125 4.331267 4.262452 5.333429 5.311676 44 H 9.619171 8.169971 10.320120 8.978310 10.031200 45 H 1.084357 3.408972 2.131699 3.879119 3.394000 46 H 3.398066 1.083123 3.877349 2.147260 3.402209 47 H 2.148137 3.878627 1.084362 3.414399 2.162349 48 H 3.879363 2.149705 3.414555 1.084506 2.161012 31 32 33 34 35 31 C 0.000000 32 H 9.823655 0.000000 33 H 8.388090 3.254176 0.000000 34 H 10.031861 2.624976 1.777969 0.000000 35 H 8.326960 3.063750 4.292514 4.775854 0.000000 36 H 10.051135 2.499891 4.737032 4.549417 1.775347 37 H 9.101169 2.477813 4.869349 4.902323 1.773625 38 H 8.746654 4.050831 2.622590 3.475572 3.514467 39 H 10.606990 4.337862 4.556411 4.591288 3.577459 40 H 13.994309 4.506947 6.160124 4.655432 6.452912 41 H 13.083874 5.824421 6.625243 6.122480 5.582625 42 H 11.832526 4.954481 3.585788 2.555348 6.887777 43 H 6.648898 5.159593 4.729462 5.470432 5.943448 44 H 11.001562 7.017049 4.781212 5.205434 7.182307 45 H 4.589122 6.864537 5.939472 7.127887 6.753538 46 H 4.603579 5.596209 4.530301 6.059892 3.866905 47 H 2.682178 8.978435 7.733263 9.167210 8.252296 48 H 2.681941 8.070510 6.731137 8.384660 6.133228 36 37 38 39 40 36 H 0.000000 37 H 1.771303 0.000000 38 H 4.017925 4.842610 0.000000 39 H 3.204947 4.743485 2.432593 0.000000 40 H 4.947054 6.149231 6.084205 4.957017 0.000000 41 H 4.553209 6.318650 4.793199 2.499097 4.304690 42 H 6.468297 7.230150 4.530766 5.379713 4.748011 43 H 6.824682 5.581941 6.726750 8.407118 9.393125 44 H 7.344134 8.397119 3.696099 4.729009 7.238656 45 H 8.043175 6.771979 7.496711 9.374390 11.223496 46 H 5.570431 4.957133 4.420122 6.082716 9.537799 47 H 9.782814 8.574401 8.855652 10.817272 13.327620 48 H 7.892743 7.243601 6.476886 8.146148 11.963190 41 42 43 44 45 41 H 0.000000 42 H 6.269751 0.000000 43 H 10.538490 7.691743 0.000000 44 H 5.900736 4.174065 9.359913 0.000000 45 H 11.715588 9.233997 2.257637 10.081739 0.000000 46 H 8.546984 8.023858 4.805772 7.448992 4.302902 47 H 13.267773 11.113427 4.708523 11.232374 2.452907 48 H 10.589162 10.150489 6.355232 8.957727 4.963600 46 47 48 46 H 0.000000 47 H 4.961710 0.000000 48 H 2.478292 4.310797 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690370 0.0620774 0.0589353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2375180021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000041 0.000022 0.000040 Rot= 1.000000 0.000019 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 6 cycles NFock= 6 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 0.000001718 -0.000004445 -0.000004337 2 9 0.000003136 -0.000002561 -0.000002510 3 9 0.000007576 0.000001730 0.000002374 4 8 0.000010959 -0.000000853 0.000001758 5 7 0.000009423 -0.000005008 -0.000005953 6 7 0.000007343 0.000008673 -0.000009686 7 7 0.000001649 -0.000000339 0.000010416 8 7 0.000007669 0.000007142 0.000015951 9 7 0.000007751 0.000004578 -0.000003980 10 6 -0.000000577 0.000009209 -0.000006831 11 6 0.000000029 -0.000005231 -0.000001424 12 6 -0.000000335 0.000000919 0.000010353 13 6 -0.000001699 -0.000002641 0.000005989 14 6 0.000000622 0.000002250 -0.000005049 15 6 -0.000006253 -0.000006839 0.000009914 16 6 -0.000008441 -0.000002949 -0.000003337 17 6 -0.000001945 0.000000401 -0.000001545 18 6 -0.000007084 -0.000010881 -0.000007053 19 6 0.000014251 -0.000000722 0.000009785 20 6 0.000002025 0.000002238 0.000001259 21 6 -0.000014670 -0.000001947 0.000000532 22 6 0.000002771 0.000003721 0.000000272 23 6 -0.000014255 0.000000403 -0.000010676 24 6 0.000002429 0.000000297 0.000000238 25 6 -0.000010663 -0.000004685 0.000001945 26 6 0.000000201 -0.000002561 0.000004107 27 6 0.000000411 0.000003467 -0.000005051 28 6 0.000006952 -0.000000423 0.000004133 29 6 -0.000002517 0.000003452 -0.000004746 30 6 0.000000295 0.000001241 -0.000003674 31 6 -0.000013021 0.000001384 0.000006844 32 1 -0.000001918 0.000001340 -0.000004642 33 1 0.000000900 -0.000005039 0.000002405 34 1 0.000002339 -0.000001798 0.000000268 35 1 0.000000199 0.000001824 -0.000003462 36 1 0.000001130 0.000002428 -0.000001287 37 1 -0.000000292 0.000002225 -0.000003191 38 1 -0.000003987 -0.000000259 0.000000931 39 1 -0.000002165 0.000002289 0.000001244 40 1 -0.000002201 -0.000002185 -0.000002433 41 1 -0.000001228 0.000003413 -0.000000282 42 1 0.000001614 -0.000004216 0.000002016 43 1 -0.000001790 -0.000003686 -0.000001710 44 1 0.000000744 -0.000000013 0.000006739 45 1 0.000001494 -0.000000547 -0.000005477 46 1 0.000000749 0.000002199 0.000000419 47 1 -0.000000618 -0.000000827 -0.000001982 48 1 -0.000000721 0.000003833 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015951 RMS 0.000005118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009672 RMS 0.000002511 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= -1.76D-08 DEPred=-2.26D-08 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.71D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00241 0.00316 0.00395 0.00532 Eigenvalues --- 0.00721 0.00960 0.01243 0.01398 0.01462 Eigenvalues --- 0.01738 0.01747 0.01813 0.02001 0.02017 Eigenvalues --- 0.02080 0.02087 0.02104 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02164 0.02179 Eigenvalues --- 0.02196 0.02198 0.02227 0.02235 0.02242 Eigenvalues --- 0.02393 0.02425 0.02447 0.02899 0.03758 Eigenvalues --- 0.04224 0.04816 0.05038 0.05291 0.05511 Eigenvalues --- 0.05622 0.05661 0.05877 0.06007 0.06639 Eigenvalues --- 0.07254 0.08075 0.08266 0.09388 0.12831 Eigenvalues --- 0.14722 0.15416 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16024 0.16112 0.16121 0.16316 0.17143 Eigenvalues --- 0.17739 0.18948 0.19249 0.20167 0.21972 Eigenvalues --- 0.22393 0.22715 0.23413 0.23653 0.23896 Eigenvalues --- 0.24301 0.24407 0.24870 0.24994 0.25012 Eigenvalues --- 0.25130 0.25361 0.25688 0.25724 0.26230 Eigenvalues --- 0.26730 0.27181 0.27906 0.28528 0.30110 Eigenvalues --- 0.31027 0.31800 0.33138 0.33755 0.34425 Eigenvalues --- 0.34519 0.34638 0.34675 0.34779 0.35050 Eigenvalues --- 0.35290 0.35436 0.35453 0.35532 0.35618 Eigenvalues --- 0.35635 0.35659 0.35721 0.35928 0.36099 Eigenvalues --- 0.36473 0.40435 0.40899 0.41158 0.41490 Eigenvalues --- 0.42018 0.42459 0.43696 0.44483 0.45125 Eigenvalues --- 0.45656 0.46155 0.46543 0.46979 0.47088 Eigenvalues --- 0.47405 0.47956 0.48128 0.49561 0.51167 Eigenvalues --- 0.51490 0.52713 0.54024 0.54948 0.60746 Eigenvalues --- 0.62424 0.65655 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.33586873D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13929 0.05246 -0.29456 0.10281 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019090 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00004 0.00001 -0.00003 3.33811 R2 3.25769 -0.00000 0.00001 -0.00001 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54975 -0.00001 -0.00000 -0.00001 -0.00001 2.54974 R5 2.67572 0.00000 0.00001 0.00000 0.00001 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57539 -0.00001 0.00001 -0.00001 -0.00000 2.57539 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54549 0.00001 0.00000 0.00001 0.00001 2.54550 R10 2.45665 0.00001 0.00001 0.00001 0.00002 2.45667 R11 2.61752 -0.00000 -0.00002 0.00000 -0.00001 2.61750 R12 2.50763 0.00000 0.00001 -0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00001 0.00001 -0.00000 2.50970 R14 2.56826 0.00000 -0.00001 0.00001 -0.00000 2.56825 R15 2.20057 0.00001 -0.00000 0.00001 0.00000 2.20057 R16 2.97107 -0.00000 0.00001 -0.00001 -0.00000 2.97106 R17 2.93940 0.00000 -0.00000 0.00001 0.00000 2.93940 R18 2.91494 0.00000 0.00000 0.00001 0.00002 2.91496 R19 2.90999 -0.00000 0.00001 -0.00001 -0.00000 2.90999 R20 2.85855 -0.00000 0.00001 -0.00001 0.00000 2.85856 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00002 -0.00001 0.00001 2.64290 R25 2.64668 0.00000 -0.00001 0.00001 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62248 -0.00001 -0.00001 -0.00001 -0.00002 2.62246 R30 2.63608 0.00000 0.00001 -0.00000 0.00001 2.63609 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00001 2.59822 R33 2.78598 0.00000 0.00001 0.00000 0.00001 2.78600 R34 2.62589 0.00001 0.00001 0.00001 0.00002 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00001 0.00000 -0.00001 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 -0.00000 0.00001 0.00001 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00001 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00001 0.00001 -0.00000 2.62210 R44 2.04914 -0.00000 0.00000 -0.00001 -0.00001 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65833 0.00000 0.00001 0.00000 0.00001 2.65834 R48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001082 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-6.053510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764156 -1.780050 2.571866 2 9 0 -3.577568 -1.139108 1.743207 3 9 0 -7.049673 -1.127719 -1.420065 4 8 0 -0.882504 0.273936 -1.280111 5 7 0 -2.121918 2.064574 0.711941 6 7 0 1.551461 -1.020767 0.240387 7 7 0 -1.799012 2.770811 -0.408010 8 7 0 -3.447166 3.818553 0.734098 9 7 0 8.667747 0.998211 -1.656388 10 6 0 -1.573636 -0.217672 -0.146298 11 6 0 -0.893236 -1.575717 0.259460 12 6 0 -1.442929 0.809623 1.014329 13 6 0 -3.058526 -0.466970 -0.481483 14 6 0 -0.817731 -2.546835 -0.933237 15 6 0 0.479794 -1.401781 0.869985 16 6 0 -3.987504 -0.910805 0.465079 17 6 0 -3.547835 -0.259517 -1.777289 18 6 0 2.665936 -0.992454 1.062401 19 6 0 -5.327047 -1.140434 0.184471 20 6 0 -4.884832 -0.475854 -2.111274 21 6 0 -3.104768 2.705846 1.373184 22 6 0 2.426169 -1.373491 2.361528 23 6 0 -5.752142 -0.912910 -1.118768 24 6 0 3.960974 -0.571648 0.497320 25 6 0 -2.625029 3.807623 -0.348038 26 6 0 5.140654 -0.577863 1.264708 27 6 0 4.032530 -0.150029 -0.842820 28 6 0 6.350591 -0.175764 0.717285 29 6 0 5.237740 0.254038 -1.401716 30 6 0 6.408319 0.244527 -0.623954 31 6 0 7.654203 0.659996 -1.193379 32 1 0 -1.532818 -2.017422 1.027927 33 1 0 -0.384446 1.023803 1.174796 34 1 0 -1.874082 0.421624 1.936054 35 1 0 -0.168678 -2.145256 -1.712399 36 1 0 -1.810753 -2.718103 -1.355607 37 1 0 -0.414668 -3.508530 -0.604822 38 1 0 -1.072520 1.231338 -1.347536 39 1 0 -2.851112 0.073682 -2.536620 40 1 0 -6.007234 -1.482680 0.954600 41 1 0 -5.250858 -0.311758 -3.118131 42 1 0 -3.526587 2.336902 2.297247 43 1 0 3.115669 -1.436063 3.190220 44 1 0 -2.626501 4.576496 -1.108179 45 1 0 5.120167 -0.902115 2.299243 46 1 0 3.127814 -0.142942 -1.438294 47 1 0 7.252052 -0.186130 1.319863 48 1 0 5.278933 0.577620 -2.436003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466324 0.000000 3 F 8.798691 4.697013 0.000000 4 O 4.665626 4.289583 6.325994 0.000000 5 N 5.154598 3.666880 6.246515 2.951408 0.000000 6 N 2.575297 5.345972 8.760596 3.148389 4.820313 7 N 6.013305 4.804005 6.617570 2.799096 1.362839 8 N 7.242720 5.060999 6.487225 4.816518 2.198457 9 N 9.384221 12.886936 15.862305 9.585064 11.097882 10 C 3.910846 2.904310 5.695406 1.415936 2.499167 11 C 2.852354 3.098027 6.397126 2.406576 3.868607 12 C 3.742132 2.980855 6.412109 2.421877 1.458550 13 C 5.065572 2.381265 4.152924 2.433479 2.951307 14 C 3.921233 4.094112 6.409992 2.842756 5.066815 15 C 1.766451 4.158570 7.874790 3.047424 4.336993 16 C 5.269953 1.361536 3.602457 3.753708 3.520544 17 C 6.310344 3.628838 3.625500 2.763286 3.692006 18 C 2.552560 6.282225 10.028659 4.436500 5.691379 19 C 6.573547 2.343147 2.354174 4.888702 4.563239 20 C 7.452771 4.123817 2.364156 4.155918 4.696596 21 C 6.043896 3.891546 6.169338 4.229967 1.347021 22 C 1.723897 6.040043 10.205510 5.188725 5.935194 23 C 7.538889 3.601505 1.349262 5.014780 5.039388 24 C 3.997952 7.661845 11.190171 5.228150 6.633047 25 C 7.157828 5.454428 6.714486 4.048716 2.101165 26 C 4.723097 8.749363 12.494575 6.593943 7.748095 27 C 4.999932 8.098112 11.140211 4.952628 6.723019 28 C 6.100939 10.027408 13.602998 7.517279 8.763707 29 C 6.319796 9.462614 12.364874 6.121484 7.868301 30 C 6.794759 10.355475 13.551177 7.320349 8.823953 31 C 8.222143 11.747893 14.813888 8.545871 10.058610 32 H 2.777802 2.337534 6.100813 3.316665 4.136373 33 H 3.336568 3.898373 7.469110 2.614752 2.077559 34 H 3.494557 2.318392 6.360090 3.368792 2.063773 35 H 4.399828 4.957225 6.961963 2.559084 5.235957 36 H 4.789065 3.900963 5.475377 3.133631 5.219730 37 H 3.803764 4.596884 7.096208 3.870650 5.975623 38 H 5.272907 4.631089 6.426256 0.978403 2.457024 39 H 6.527106 4.507274 4.507546 2.344000 3.879243 40 H 6.968192 2.577444 2.617577 5.860247 5.266647 41 H 8.409063 5.207400 2.604795 4.775340 5.486954 42 H 5.952746 3.520257 6.183376 4.903518 2.135521 43 H 2.455667 6.854302 11.166198 6.236452 6.769686 44 H 8.089806 6.457791 7.224943 4.645763 3.142800 45 H 4.451957 8.718712 12.727496 7.087096 7.985523 46 H 4.934408 7.488421 10.225035 4.035028 6.087391 47 H 6.797124 10.879709 14.592229 8.552340 9.659533 48 H 7.142869 9.942363 12.487387 6.276274 8.178826 6 7 8 9 10 6 N 0.000000 7 N 5.101192 0.000000 8 N 6.974887 2.262429 0.000000 9 N 7.636462 10.688948 12.666486 0.000000 10 C 3.249726 3.008375 4.536113 10.423276 0.000000 11 C 2.506966 4.489795 5.987153 10.085038 1.572219 12 C 3.593840 2.448694 3.626177 10.459162 1.555465 13 C 4.698912 3.474911 4.471509 11.875717 1.542530 14 C 3.052760 5.432876 7.086050 10.152073 2.572094 15 C 1.300014 4.923084 6.533864 8.898601 2.579055 16 C 5.544611 4.371050 4.767721 12.973062 2.584757 17 C 5.536546 3.757153 4.790392 12.280755 2.561122 18 C 1.385122 6.021631 7.786116 6.883044 4.476072 19 C 6.879776 5.300557 5.331754 14.276443 3.879302 20 C 6.874090 4.792101 5.348361 13.640095 3.858991 21 C 6.070531 2.209496 1.328075 12.275440 3.633201 22 C 2.321372 6.534351 8.006368 7.792683 4.860407 23 C 7.429775 5.449974 5.579675 14.555914 4.346144 24 C 2.464442 6.720796 8.614551 5.408939 5.583141 25 C 6.411136 1.326981 1.359062 11.710310 4.165228 26 C 3.758683 7.884831 9.662332 4.843263 6.870398 27 C 2.843805 6.536609 8.612908 4.844129 5.649675 28 C 4.896234 8.738686 10.580685 3.518771 7.971256 29 C 4.232054 7.539064 9.627828 3.519034 6.942149 30 C 5.092851 8.590054 10.571119 2.595953 8.009582 31 C 6.490308 9.717799 11.701797 1.164491 9.328435 32 H 3.335613 5.005991 6.148957 10.970465 2.149318 33 H 2.966669 2.749238 4.169544 9.484643 2.168115 34 H 4.085355 3.319480 3.931719 11.152051 2.198899 35 H 2.834913 5.341081 7.231933 9.379069 2.853448 36 H 4.090554 5.570122 7.054970 11.122069 2.787618 37 H 3.281617 6.433139 8.042071 10.193467 3.518977 38 H 3.805096 1.944346 4.082381 9.747950 1.947748 39 H 5.319044 3.593383 5.007688 11.589378 2.725889 40 H 7.606401 6.136614 5.891150 15.110498 4.740149 41 H 7.619310 5.363043 5.928950 14.056325 4.728911 42 H 6.425822 3.239012 2.155233 12.888952 4.038660 43 H 3.364630 7.402644 8.758672 7.761499 5.882722 44 H 7.113603 2.106056 2.154520 11.860215 5.001778 45 H 4.121726 8.288223 9.906240 5.643011 7.159339 46 H 2.464433 5.815932 7.977662 5.660447 4.876317 47 H 5.861623 9.677335 11.439138 3.502131 8.946698 48 H 4.859213 7.682458 9.833514 3.502679 7.268628 11 12 13 14 15 11 C 0.000000 12 C 2.561608 0.000000 13 C 2.542990 2.545053 0.000000 14 C 1.539901 3.930609 3.090483 0.000000 15 C 1.512682 2.933941 3.901288 2.499265 0.000000 16 C 3.171574 3.120321 1.398560 3.831363 4.512400 17 C 3.595501 3.656066 1.400562 3.660290 4.953244 18 C 3.694945 4.486933 5.952242 4.305184 2.232440 19 C 4.455757 4.424676 2.458299 4.853984 5.853002 20 C 4.771050 4.823747 2.447793 4.713602 6.206808 21 C 4.946013 2.546792 3.675417 6.175822 5.474934 22 C 3.934214 4.642290 6.243907 4.770230 2.452321 23 C 5.093897 5.107498 2.803669 5.201206 6.559814 24 C 4.962670 5.601552 7.088188 5.365061 3.598140 25 C 5.687575 3.498772 4.298590 6.632339 6.185580 26 C 6.197908 6.732857 8.383796 6.649072 4.749553 27 C 5.245072 5.860938 7.107327 5.410904 4.137936 28 C 7.392057 7.861182 9.489644 7.728586 5.999391 29 C 6.610324 7.125819 8.378229 6.688280 5.526338 30 C 7.576703 8.040237 9.494614 7.752623 6.331634 31 C 8.953651 9.362381 10.795342 9.062290 7.744710 32 H 1.093027 2.828505 2.647641 2.153553 2.110584 33 H 2.802537 1.091792 3.480858 4.169052 2.592929 34 H 2.786108 1.089042 2.834960 4.261509 3.162601 35 H 2.176600 4.217828 3.561323 1.090701 2.764413 36 H 2.180671 4.265764 2.718204 1.092622 3.454355 37 H 2.170663 4.724978 4.031908 1.093240 2.722776 38 H 3.239466 2.427644 2.752911 3.809351 3.776294 39 H 3.791023 3.890221 2.135160 3.684099 4.987673 40 H 5.161865 5.107944 3.433494 5.623815 6.488085 41 H 5.656375 5.730186 3.432538 5.424200 7.066370 42 H 5.137675 2.884456 3.975188 6.451729 5.662678 43 H 4.967915 5.527968 7.248534 5.805889 3.511766 44 H 6.536388 4.482769 5.100583 7.351469 7.021539 45 H 6.385568 6.903281 8.649440 6.957921 4.881138 46 H 4.593915 5.273939 6.268276 4.647699 3.731599 47 H 8.330734 8.757145 10.470518 8.704641 6.895192 48 H 7.070931 7.559236 8.626966 7.013547 6.154618 16 17 18 19 20 16 C 0.000000 17 C 2.376069 0.000000 18 C 6.680698 6.871099 0.000000 19 C 1.387749 2.791077 8.042415 0.000000 20 C 2.762603 1.394958 8.206899 2.430568 0.000000 21 C 3.831976 4.349157 6.861125 4.598417 5.043143 22 C 6.704163 7.352515 1.374921 8.056442 8.617566 23 C 2.371186 2.391557 8.696429 1.389570 1.388637 24 C 7.955776 7.851974 1.474285 9.310678 9.222919 25 C 4.978058 4.408623 7.281784 5.662838 5.154017 26 C 9.169161 9.211131 2.517348 10.538318 10.579132 27 C 8.161515 7.638531 2.491410 9.467730 9.013018 28 C 10.367261 10.208269 3.789824 11.729523 11.589890 29 C 9.484035 8.808583 3.773564 10.773823 10.173627 30 C 10.516365 10.035400 4.287114 11.844428 11.413428 31 C 11.863694 11.254870 5.718560 13.177741 12.623790 32 H 2.750796 3.875534 4.322185 3.984557 4.844276 33 H 4.150715 4.513175 3.658245 5.485797 5.770676 34 H 2.899256 4.129688 4.834734 4.175049 5.123568 35 H 4.566039 3.870262 4.130800 5.587177 5.018776 36 H 3.364442 3.039723 5.372651 4.150325 3.879262 37 H 4.545109 4.663422 4.312818 5.510202 5.607931 38 H 4.046169 2.921391 4.972836 5.106207 4.246355 39 H 3.357201 1.083064 6.672886 3.874102 2.149169 40 H 2.155454 3.874015 8.687683 1.082999 3.416587 41 H 3.846338 2.168149 8.978631 3.405831 1.083819 42 H 3.757244 4.831530 7.138403 4.449421 5.402914 43 H 7.626097 8.394207 2.219609 8.966682 9.645510 44 H 5.868385 4.968258 7.983390 6.453463 5.624278 45 H 9.290527 9.600277 2.749761 10.661770 10.942320 46 H 7.405416 6.685267 2.681133 8.666777 8.047747 47 H 11.295284 11.235449 4.663572 12.666236 12.615887 48 H 9.823367 8.890812 4.640228 11.059177 10.223375 21 22 23 24 25 21 C 0.000000 22 C 6.943276 0.000000 23 C 5.129699 8.899965 0.000000 24 C 7.837973 2.544376 9.852555 0.000000 25 C 2.099206 7.726596 5.714569 7.954124 0.000000 26 C 8.875894 3.033886 11.155546 1.407326 9.063071 27 C 8.000483 3.787492 9.818246 1.406719 7.760858 28 C 9.906448 4.420314 12.263386 2.432155 9.877451 29 C 9.127370 4.971497 11.055286 2.432740 8.692603 30 C 10.027237 5.233412 12.225438 2.812987 9.714585 31 C 11.248476 6.641142 13.498507 4.244449 10.783541 32 H 4.989939 4.226904 4.861167 5.705572 6.084188 33 H 3.204494 3.880066 6.150078 4.678367 3.884442 34 H 2.655010 4.679276 5.113929 6.091340 4.152828 35 H 6.455590 4.891394 5.748578 4.940965 6.582698 36 H 6.208060 5.794531 4.341585 6.430664 6.653070 37 H 7.054617 4.629037 5.957349 5.383887 7.647073 38 H 3.702233 5.725654 5.152572 5.655998 3.169625 39 H 4.720084 7.344103 3.376336 7.485035 4.333973 40 H 5.113049 8.550653 2.165309 10.020193 6.412760 41 H 5.820957 9.491611 2.147120 9.899337 5.615843 42 H 1.080714 7.014731 5.213783 8.231827 3.158062 43 H 7.690961 1.079841 9.873153 2.951857 8.542314 44 H 3.144080 8.542288 6.316908 8.513275 1.081195 45 H 9.029093 2.735635 11.396930 2.167917 9.443399 46 H 7.407097 4.055268 8.919000 2.150476 7.063343 47 H 10.753144 5.077799 13.250819 3.414146 10.783723 48 H 9.451228 5.912817 11.208988 3.414999 8.790059 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387553 2.794279 0.000000 29 C 2.794870 1.388584 2.431734 0.000000 30 C 2.418749 2.418254 1.406734 1.405439 0.000000 31 C 3.727253 3.727673 2.459377 2.459166 1.431462 32 H 6.831077 6.161164 8.101626 7.543418 8.420617 33 H 5.753272 4.995832 6.856311 6.232169 7.069967 34 H 7.117317 6.552633 8.335918 7.857914 8.670823 35 H 6.285610 4.731517 7.230708 5.923048 7.081856 36 H 7.731024 6.403273 8.795903 7.649641 8.767306 37 H 6.553286 5.577970 7.656633 6.836789 7.787103 38 H 6.978578 5.312669 7.832369 6.385721 7.580259 39 H 8.873720 7.092498 9.763271 8.170071 9.456455 40 H 11.188845 10.286085 12.429006 11.619719 12.634122 41 H 11.281117 9.559523 12.219760 10.643162 11.935945 42 H 9.202339 8.554829 10.313506 9.738279 10.564743 43 H 2.923126 4.331273 4.262450 5.333432 5.311671 44 H 9.619080 8.170260 10.320101 8.978647 10.031371 45 H 1.084353 3.408980 2.131694 3.879125 3.393996 46 H 3.398073 1.083121 3.877357 2.147259 3.402205 47 H 2.148139 3.878637 1.084361 3.414409 2.162354 48 H 3.879372 2.149704 3.414567 1.084506 2.161015 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388115 3.254132 0.000000 34 H 10.031868 2.624900 1.777962 0.000000 35 H 8.326841 3.063757 4.292481 4.775824 0.000000 36 H 10.051032 2.499888 4.736999 4.549388 1.775349 37 H 9.101082 2.477808 4.869292 4.902250 1.773627 38 H 8.746764 4.050820 2.622723 3.475644 3.514462 39 H 10.607058 4.337811 4.556509 4.591346 3.577495 40 H 13.994275 4.506853 6.160089 4.655381 6.452955 41 H 13.083943 5.824337 6.625323 6.122520 5.582683 42 H 11.832436 4.954435 3.585690 2.555293 6.887856 43 H 6.648886 5.159644 4.729025 5.470060 5.943532 44 H 11.001777 7.017039 4.781257 5.205425 7.182474 45 H 4.589111 6.864573 5.939217 7.127672 6.753559 46 H 4.603574 5.596195 4.530508 6.060026 3.866685 47 H 2.682171 8.978463 7.733116 9.167082 8.252274 48 H 2.681940 8.070502 6.731331 8.384799 6.133036 36 37 38 39 40 36 H 0.000000 37 H 1.771301 0.000000 38 H 4.017853 4.842597 0.000000 39 H 3.204871 4.743452 2.432586 0.000000 40 H 4.947098 6.149200 6.084171 4.957014 0.000000 41 H 4.553164 6.318608 4.793189 2.499100 4.304683 42 H 6.468424 7.230153 4.530912 5.380027 4.748212 43 H 6.824794 5.582181 6.726603 8.407050 9.392951 44 H 7.344239 8.397215 3.696246 4.729295 7.238648 45 H 8.043221 6.772104 7.496665 9.374382 11.223376 46 H 5.570254 4.956918 4.420371 6.082828 9.537816 47 H 9.782815 8.574460 8.855661 10.817296 13.327533 48 H 7.892572 7.243407 6.477118 8.146270 11.963219 41 42 43 44 45 41 H 0.000000 42 H 6.270153 0.000000 43 H 10.538412 7.691049 0.000000 44 H 5.901032 4.174070 9.359467 0.000000 45 H 11.715571 9.233503 2.257643 10.081496 0.000000 46 H 8.547075 8.024022 4.805772 7.449444 4.302906 47 H 13.267793 11.113057 4.708528 11.232267 2.452908 48 H 10.589277 10.150661 6.355235 8.958237 4.963606 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478296 4.310805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690377 0.0620768 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2420466211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000004 0.000013 0.000009 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1317 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1456 729. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002338 -0.000003288 -0.000000393 2 9 0.000000125 -0.000003642 0.000000081 3 9 0.000004193 0.000001438 0.000000944 4 8 -0.000002663 0.000003152 0.000003465 5 7 0.000005736 -0.000000484 -0.000004137 6 7 0.000002557 -0.000003447 -0.000007418 7 7 -0.000001559 -0.000007207 0.000003681 8 7 -0.000007254 0.000000019 0.000008850 9 7 0.000004242 0.000005063 -0.000002066 10 6 0.000000666 0.000005507 -0.000003614 11 6 0.000002957 -0.000007897 -0.000001295 12 6 -0.000001717 0.000002137 0.000004645 13 6 0.000002097 -0.000000861 0.000004568 14 6 -0.000000168 0.000003076 -0.000001674 15 6 -0.000004291 0.000000703 0.000000104 16 6 -0.000002157 -0.000000702 -0.000004984 17 6 -0.000000348 0.000001004 0.000000049 18 6 -0.000001329 0.000003189 -0.000000413 19 6 0.000005394 -0.000001088 0.000003250 20 6 0.000003149 0.000003008 -0.000000387 21 6 -0.000003689 0.000002309 0.000003841 22 6 0.000001997 -0.000003761 -0.000003929 23 6 -0.000008508 -0.000000460 -0.000002701 24 6 -0.000000195 0.000000457 -0.000000458 25 6 0.000004306 -0.000001568 0.000010260 26 6 -0.000001977 -0.000002672 0.000000858 27 6 0.000000639 0.000001053 0.000000020 28 6 0.000005268 0.000000864 -0.000000712 29 6 -0.000001121 0.000003561 -0.000003914 30 6 -0.000000063 0.000001875 -0.000000414 31 6 -0.000006438 0.000000442 0.000002900 32 1 0.000000199 -0.000000711 -0.000004134 33 1 -0.000000466 -0.000002380 0.000000979 34 1 0.000002370 -0.000001563 0.000000608 35 1 0.000000222 0.000001716 -0.000003512 36 1 0.000000065 0.000001856 -0.000002821 37 1 0.000000379 0.000000985 -0.000004076 38 1 -0.000001931 -0.000001000 0.000002430 39 1 -0.000001009 0.000003292 -0.000000277 40 1 -0.000000643 -0.000002055 -0.000001562 41 1 -0.000000477 0.000003337 0.000000358 42 1 0.000000778 -0.000003964 0.000002769 43 1 -0.000000542 -0.000005166 -0.000001836 44 1 -0.000000646 0.000000227 0.000006926 45 1 0.000000806 -0.000001675 -0.000003527 46 1 -0.000000267 0.000002276 -0.000000377 47 1 -0.000000628 -0.000000733 -0.000001944 48 1 -0.000000397 0.000003777 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010260 RMS 0.000003138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007596 RMS 0.000001531 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= -5.42D-09 DEPred=-6.05D-09 R= 8.95D-01 Trust test= 8.95D-01 RLast= 7.93D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00243 0.00331 0.00412 0.00526 Eigenvalues --- 0.00697 0.00959 0.01260 0.01395 0.01463 Eigenvalues --- 0.01680 0.01740 0.01850 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02165 0.02189 Eigenvalues --- 0.02197 0.02226 0.02229 0.02238 0.02252 Eigenvalues --- 0.02399 0.02443 0.02496 0.02898 0.03741 Eigenvalues --- 0.04399 0.04813 0.05027 0.05293 0.05510 Eigenvalues --- 0.05622 0.05676 0.05839 0.06062 0.06834 Eigenvalues --- 0.07865 0.08108 0.08232 0.09387 0.12712 Eigenvalues --- 0.14730 0.15398 0.15964 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16087 0.16117 0.16210 0.17140 Eigenvalues --- 0.17786 0.19050 0.19546 0.20531 0.21969 Eigenvalues --- 0.22389 0.22685 0.23245 0.23641 0.23902 Eigenvalues --- 0.24145 0.24350 0.24858 0.25001 0.25019 Eigenvalues --- 0.25078 0.25393 0.25690 0.25723 0.26188 Eigenvalues --- 0.26873 0.27326 0.28229 0.28595 0.30583 Eigenvalues --- 0.31070 0.32058 0.33222 0.34041 0.34435 Eigenvalues --- 0.34532 0.34628 0.34685 0.34793 0.35117 Eigenvalues --- 0.35253 0.35435 0.35455 0.35532 0.35595 Eigenvalues --- 0.35624 0.35648 0.35756 0.35919 0.36107 Eigenvalues --- 0.36360 0.40727 0.40856 0.41137 0.41746 Eigenvalues --- 0.42090 0.42493 0.43815 0.44549 0.45099 Eigenvalues --- 0.45692 0.46150 0.46506 0.46902 0.47077 Eigenvalues --- 0.47479 0.47855 0.48447 0.49294 0.51159 Eigenvalues --- 0.51346 0.53111 0.53987 0.54609 0.60106 Eigenvalues --- 0.62411 0.64094 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.63263604D-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: 1.22614 -0.22614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018496 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 3.33811 0.00000 -0.00001 0.00001 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54974 -0.00000 -0.00000 -0.00001 -0.00001 2.54973 R5 2.67573 -0.00000 0.00000 -0.00001 -0.00001 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57539 -0.00001 -0.00000 -0.00001 -0.00001 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00001 -0.00001 2.75625 R9 2.54550 0.00001 0.00000 0.00001 0.00001 2.54551 R10 2.45667 0.00000 0.00000 0.00000 0.00001 2.45668 R11 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00001 2.50969 R14 2.56825 0.00000 -0.00000 0.00001 0.00000 2.56826 R15 2.20057 0.00001 0.00000 0.00000 0.00000 2.20057 R16 2.97106 0.00000 -0.00000 0.00001 0.00001 2.97108 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 0.00000 2.91496 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85856 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00001 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00001 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 0.00000 1.55794 A2 1.87563 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A3 2.10127 -0.00000 0.00001 -0.00001 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00001 0.00001 1.90666 A5 2.27511 0.00000 -0.00001 -0.00000 -0.00001 2.27510 A6 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00001 -0.00001 1.79288 A8 1.79308 -0.00001 0.00000 -0.00001 -0.00001 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90410 -0.00000 0.00000 -0.00001 -0.00001 1.90409 A11 1.93049 -0.00000 0.00001 -0.00002 -0.00000 1.93048 A12 1.91935 0.00000 -0.00001 0.00002 0.00001 1.91936 A13 1.91036 -0.00000 -0.00000 -0.00000 -0.00001 1.91035 A14 1.92812 0.00000 0.00000 0.00001 0.00001 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85176 -0.00000 -0.00000 -0.00001 -0.00001 1.85175 A18 1.91836 -0.00000 0.00000 -0.00000 0.00000 1.91836 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86903 0.00000 0.00000 0.00001 0.00001 1.86904 A21 1.95459 -0.00000 0.00000 -0.00001 -0.00001 1.95458 A22 1.88915 0.00000 0.00001 0.00000 0.00001 1.88916 A23 1.87309 0.00000 -0.00000 0.00001 0.00000 1.87309 A24 1.89726 0.00000 -0.00000 -0.00001 -0.00001 1.89725 A25 1.94223 0.00000 -0.00000 0.00001 0.00001 1.94225 A26 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14556 0.00001 -0.00001 0.00002 0.00001 2.14557 A28 2.10996 -0.00000 0.00001 -0.00001 -0.00001 2.10995 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92867 0.00000 0.00000 0.00001 0.00001 1.92868 A31 1.93232 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00001 1.91788 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10638 0.00000 0.00001 0.00000 0.00001 2.10639 A38 2.19750 -0.00000 -0.00001 -0.00000 -0.00001 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13340 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09026 -0.00000 -0.00000 -0.00001 -0.00001 2.09025 A45 1.99848 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20738 -0.00000 -0.00000 -0.00000 -0.00001 2.20737 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11151 0.00000 0.00000 0.00000 0.00001 2.11152 A50 2.12532 -0.00000 -0.00001 -0.00001 -0.00001 2.12531 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92918 A55 2.14362 -0.00000 -0.00000 -0.00000 -0.00001 2.14361 A56 2.21038 0.00000 0.00000 0.00000 0.00001 2.21038 A57 1.92706 0.00000 -0.00000 0.00000 -0.00000 1.92706 A58 2.10400 -0.00000 -0.00000 -0.00001 -0.00001 2.10399 A59 2.25212 0.00000 0.00000 0.00001 0.00001 2.25213 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00001 2.08419 A62 2.13033 -0.00000 -0.00000 -0.00001 -0.00001 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00001 0.00001 2.00296 A67 2.12316 -0.00000 -0.00000 -0.00001 -0.00001 2.12315 A68 2.15707 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 -0.00000 -0.00000 -0.00000 2.07091 A72 2.11158 0.00000 -0.00000 0.00000 0.00000 2.11158 A73 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09269 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A81 2.08917 0.00000 0.00000 0.00000 0.00001 2.08918 A82 2.09636 -0.00000 -0.00000 -0.00000 -0.00001 2.09636 A83 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A84 3.14146 -0.00000 -0.00000 -0.00001 -0.00001 3.14145 A85 3.14130 -0.00000 0.00001 -0.00001 -0.00000 3.14129 D1 0.00670 0.00000 0.00000 -0.00002 -0.00002 0.00668 D2 3.11230 -0.00000 0.00003 -0.00006 -0.00003 3.11226 D3 -0.00336 0.00000 -0.00002 0.00006 0.00004 -0.00332 D4 3.13670 0.00000 -0.00001 0.00004 0.00003 3.13673 D5 -2.79914 -0.00000 -0.00004 -0.00005 -0.00010 -2.79924 D6 -0.72161 -0.00000 -0.00005 -0.00003 -0.00009 -0.72170 D7 1.40265 0.00000 -0.00004 -0.00004 -0.00008 1.40257 D8 3.12275 0.00000 0.00002 0.00006 0.00008 3.12282 D9 -0.00225 0.00000 -0.00001 0.00006 0.00005 -0.00220 D10 -0.98758 0.00000 0.00002 0.00004 0.00005 -0.98753 D11 1.10363 -0.00000 0.00002 0.00002 0.00004 1.10367 D12 -3.12402 -0.00000 0.00002 0.00003 0.00004 -3.12397 D13 2.13345 0.00000 0.00004 0.00005 0.00009 2.13354 D14 -2.05853 -0.00000 0.00004 0.00003 0.00007 -2.05845 D15 -0.00298 -0.00000 0.00004 0.00003 0.00008 -0.00291 D16 -0.00254 -0.00000 -0.00001 -0.00002 -0.00003 -0.00257 D17 -3.13810 -0.00000 0.00000 -0.00003 -0.00003 -3.13813 D18 -3.12535 -0.00000 -0.00003 -0.00003 -0.00006 -3.12541 D19 0.02227 -0.00000 -0.00002 -0.00004 -0.00006 0.02221 D20 -0.00806 -0.00000 0.00001 -0.00002 -0.00000 -0.00806 D21 -3.11143 -0.00000 -0.00002 0.00002 0.00001 -3.11143 D22 0.00549 0.00000 -0.00003 0.00006 0.00003 0.00552 D23 -3.13485 0.00000 -0.00000 0.00000 -0.00000 -3.13485 D24 0.00643 -0.00000 0.00002 -0.00007 -0.00005 0.00638 D25 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D26 0.00601 -0.00000 0.00002 -0.00002 -0.00000 0.00601 D27 3.14129 -0.00000 0.00001 -0.00001 -0.00001 3.14128 D28 -0.00793 0.00000 -0.00003 0.00006 0.00004 -0.00789 D29 3.13815 -0.00000 -0.00000 -0.00001 -0.00002 3.13814 D30 -0.92752 0.00000 -0.00000 -0.00011 -0.00011 -0.92763 D31 1.24904 -0.00000 -0.00000 -0.00011 -0.00011 1.24892 D32 -2.98718 0.00000 -0.00000 -0.00010 -0.00010 -2.98728 D33 -2.99520 0.00000 0.00000 -0.00011 -0.00010 -2.99530 D34 -0.81864 -0.00000 0.00000 -0.00011 -0.00011 -0.81874 D35 1.22834 0.00000 0.00000 -0.00010 -0.00010 1.22824 D36 1.16677 -0.00000 0.00001 -0.00013 -0.00012 1.16665 D37 -2.93985 -0.00000 0.00001 -0.00013 -0.00012 -2.93998 D38 -0.89288 -0.00000 0.00001 -0.00012 -0.00011 -0.89299 D39 1.14738 -0.00000 0.00002 0.00001 0.00003 1.14740 D40 -0.93908 -0.00000 0.00001 0.00002 0.00003 -0.93905 D41 -3.03927 -0.00000 0.00001 0.00002 0.00003 -3.03923 D42 -3.08890 0.00000 0.00001 0.00002 0.00003 -3.08887 D43 1.10784 0.00000 0.00000 0.00003 0.00003 1.10787 D44 -0.99235 0.00000 0.00001 0.00003 0.00003 -0.99232 D45 -0.97832 -0.00000 -0.00000 0.00003 0.00003 -0.97829 D46 -3.06477 0.00000 -0.00001 0.00004 0.00003 -3.06474 D47 1.11822 0.00000 -0.00000 0.00004 0.00004 1.11826 D48 -3.10262 0.00000 0.00000 0.00002 0.00002 -3.10261 D49 0.04331 0.00000 0.00001 0.00002 0.00003 0.04334 D50 1.12336 0.00000 0.00000 0.00002 0.00002 1.12338 D51 -2.01389 0.00000 0.00001 0.00003 0.00004 -2.01385 D52 -0.99257 -0.00000 0.00001 -0.00000 0.00001 -0.99256 D53 2.15337 -0.00000 0.00002 0.00000 0.00002 2.15339 D54 1.12848 0.00000 0.00000 0.00001 0.00001 1.12849 D55 -0.97681 0.00000 0.00000 0.00000 0.00000 -0.97681 D56 -3.06314 0.00000 0.00000 0.00001 0.00001 -3.06313 D57 -1.08206 0.00000 0.00001 0.00001 0.00001 -1.08205 D58 3.09583 -0.00000 0.00000 0.00000 0.00001 3.09584 D59 1.00951 0.00000 0.00001 0.00001 0.00001 1.00952 D60 -3.12114 -0.00000 -0.00000 -0.00000 -0.00000 -3.12114 D61 1.05676 -0.00000 -0.00000 -0.00001 -0.00001 1.05675 D62 -1.02957 -0.00000 0.00000 -0.00000 -0.00000 -1.02957 D63 1.96128 0.00000 -0.00005 0.00000 -0.00005 1.96123 D64 -1.22111 -0.00000 -0.00002 -0.00004 -0.00006 -1.22117 D65 -2.13074 0.00000 -0.00005 -0.00000 -0.00005 -2.13079 D66 0.97006 -0.00000 -0.00002 -0.00004 -0.00007 0.96999 D67 -0.07559 0.00000 -0.00005 0.00000 -0.00005 -0.07563 D68 3.02521 -0.00000 -0.00002 -0.00004 -0.00006 3.02515 D69 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D70 3.14103 0.00000 0.00000 0.00000 0.00001 3.14103 D71 3.13588 -0.00000 -0.00001 -0.00000 -0.00001 3.13587 D72 -0.00472 -0.00000 -0.00000 -0.00000 -0.00001 -0.00473 D73 -3.14138 -0.00000 -0.00000 -0.00000 -0.00001 -3.14138 D74 0.00766 -0.00000 -0.00000 -0.00001 -0.00001 0.00765 D75 0.00428 0.00000 0.00000 0.00000 0.00001 0.00429 D76 -3.12987 0.00000 0.00000 -0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 0.00000 0.00001 -3.13877 D78 0.00296 0.00000 0.00000 0.00000 0.00001 0.00297 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00030 -0.00000 0.00003 -0.00008 -0.00005 -0.00035 D86 -3.14020 -0.00000 0.00002 -0.00006 -0.00004 -3.14024 D87 3.13993 -0.00000 0.00000 -0.00001 -0.00001 3.13992 D88 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00003 D89 -3.09211 0.00000 -0.00001 -0.00002 -0.00003 -3.09214 D90 0.05002 0.00000 -0.00001 -0.00003 -0.00004 0.04998 D91 0.05091 -0.00000 0.00001 -0.00009 -0.00007 0.05083 D92 -3.09015 -0.00000 0.00002 -0.00009 -0.00008 -3.09023 D93 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D96 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13920 -0.00000 0.00000 -0.00001 -0.00000 -3.13920 D102 0.00604 -0.00000 0.00000 -0.00001 -0.00001 0.00602 D103 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D104 -3.13609 0.00000 -0.00000 -0.00001 -0.00001 -3.13609 D105 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13970 D106 -0.00031 0.00000 -0.00000 0.00001 0.00000 -0.00031 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D112 -0.00291 0.00000 0.00000 0.00001 0.00001 -0.00290 D113 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000781 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-1.470452D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764222 -1.779858 2.571978 2 9 0 -3.577726 -1.139136 1.743138 3 9 0 -7.049513 -1.127838 -1.420478 4 8 0 -0.882433 0.274079 -1.279907 5 7 0 -2.122095 2.064593 0.712087 6 7 0 1.551482 -1.020736 0.240429 7 7 0 -1.799208 2.770836 -0.407858 8 7 0 -3.447370 3.818554 0.734280 9 7 0 8.667779 0.997938 -1.656635 10 6 0 -1.573635 -0.217592 -0.146169 11 6 0 -0.893219 -1.575638 0.259589 12 6 0 -1.443051 0.809679 1.014494 13 6 0 -3.058486 -0.466941 -0.481490 14 6 0 -0.817734 -2.546763 -0.933099 15 6 0 0.479821 -1.401687 0.870083 16 6 0 -3.987542 -0.910827 0.464971 17 6 0 -3.547675 -0.259496 -1.777344 18 6 0 2.665978 -0.992395 1.062413 19 6 0 -5.327045 -1.140504 0.184227 20 6 0 -4.884629 -0.475883 -2.111466 21 6 0 -3.104965 2.705836 1.373337 22 6 0 2.426246 -1.373386 2.361561 23 6 0 -5.752025 -0.912982 -1.119054 24 6 0 3.961015 -0.571656 0.497278 25 6 0 -2.625211 3.807655 -0.347844 26 6 0 5.140705 -0.577810 1.264651 27 6 0 4.032557 -0.150168 -0.842905 28 6 0 6.350641 -0.175780 0.717172 29 6 0 5.237762 0.253832 -1.401858 30 6 0 6.408351 0.244382 -0.624110 31 6 0 7.654231 0.659779 -1.193589 32 1 0 -1.532794 -2.017331 1.028065 33 1 0 -0.384587 1.023910 1.175019 34 1 0 -1.874226 0.421642 1.936191 35 1 0 -0.168693 -2.145198 -1.712278 36 1 0 -1.810765 -2.718032 -1.355448 37 1 0 -0.414671 -3.508455 -0.604676 38 1 0 -1.072554 1.231458 -1.347350 39 1 0 -2.850892 0.073739 -2.536603 40 1 0 -6.007304 -1.482785 0.954278 41 1 0 -5.250558 -0.311790 -3.118360 42 1 0 -3.526783 2.336859 2.297386 43 1 0 3.115768 -1.435965 3.190233 44 1 0 -2.626688 4.576538 -1.107975 45 1 0 5.120229 -0.901954 2.299219 46 1 0 3.127830 -0.143130 -1.438363 47 1 0 7.252112 -0.186097 1.319735 48 1 0 5.278946 0.577315 -2.436177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466544 0.000000 3 F 8.798823 4.697009 0.000000 4 O 4.665527 4.289589 6.325978 0.000000 5 N 5.154592 3.666852 6.246511 2.951397 0.000000 6 N 2.575299 5.346113 8.760547 3.148318 4.820465 7 N 6.013269 4.803935 6.617458 2.799061 1.362833 8 N 7.242710 5.060976 6.487311 4.816550 2.198460 9 N 9.384217 12.887123 15.862155 9.585012 11.098197 10 C 3.910828 2.904325 5.695406 1.415931 2.499156 11 C 2.852360 3.098068 6.397116 2.406578 3.868613 12 C 3.742127 2.980879 6.412135 2.421866 1.458547 13 C 5.065621 2.381265 4.152924 2.433472 2.951291 14 C 3.921262 4.094046 6.409832 2.842817 5.066814 15 C 1.766449 4.158708 7.874804 3.047357 4.337053 16 C 5.270100 1.361537 3.602454 3.753705 3.520523 17 C 6.310353 3.628837 3.625498 2.763270 3.692010 18 C 2.552559 6.282416 10.028651 4.436399 5.691532 19 C 6.573710 2.343143 2.354173 4.888691 4.563222 20 C 7.452820 4.123818 2.364155 4.155900 4.696602 21 C 6.043906 3.891537 6.169434 4.229988 1.347026 22 C 1.723896 6.040282 10.205592 5.188620 5.935306 23 C 7.539010 3.601508 1.349256 5.014770 5.039388 24 C 3.997952 7.662038 11.190123 5.228063 6.633263 25 C 7.157788 5.454377 6.714468 4.048726 2.101154 26 C 4.723095 8.749576 12.494553 6.593837 7.748282 27 C 4.999933 8.098276 11.140094 4.952583 6.723310 28 C 6.100939 10.027619 13.602944 7.517185 8.763935 29 C 6.319797 9.462779 12.364727 6.121444 7.868615 30 C 6.794756 10.355661 13.551062 7.320279 8.824233 31 C 8.222138 11.748077 14.813748 8.545809 10.058909 32 H 2.777830 2.337585 6.100881 3.316665 4.136330 33 H 3.336521 3.898419 7.469127 2.614720 2.077561 34 H 3.494601 2.318450 6.360165 3.368785 2.063772 35 H 4.399847 4.957173 6.961742 2.559155 5.235998 36 H 4.789092 3.900807 5.475164 3.133725 5.219687 37 H 3.803810 4.596827 7.096055 3.870698 5.975620 38 H 5.272846 4.631060 6.426170 0.978401 2.457017 39 H 6.527058 4.507276 4.507542 2.343983 3.879257 40 H 6.968412 2.577449 2.617566 5.860243 5.266631 41 H 8.409087 5.207401 2.604798 4.775319 5.486967 42 H 5.952771 3.520273 6.183547 4.903536 2.135521 43 H 2.455661 6.854565 11.166312 6.236346 6.769809 44 H 8.089752 6.457727 7.224883 4.645766 3.142787 45 H 4.451956 8.718940 12.727521 7.086971 7.985652 46 H 4.934405 7.488555 10.224885 4.035019 6.087707 47 H 6.797124 10.879933 14.592193 8.552235 9.659740 48 H 7.142871 9.942510 12.487196 6.276265 8.179178 6 7 8 9 10 6 N 0.000000 7 N 5.101315 0.000000 8 N 6.975036 2.262439 0.000000 9 N 7.636464 10.689267 12.666853 0.000000 10 C 3.249746 3.008332 4.536138 10.423319 0.000000 11 C 2.506959 4.489781 5.987180 10.085033 1.572226 12 C 3.593998 2.448688 3.626175 10.459410 1.555467 13 C 4.698900 3.474824 4.471554 11.875695 1.542530 14 C 3.052721 5.432865 7.086071 10.152013 2.572097 15 C 1.300017 4.923115 6.533926 8.898604 2.579057 16 C 5.544663 4.370958 4.767741 12.973116 2.584766 17 C 5.536451 3.757065 4.790491 12.280596 2.561117 18 C 1.385122 6.021751 7.786265 6.883042 4.476081 19 C 6.879798 5.300451 5.331791 14.276442 3.879306 20 C 6.873994 4.792002 5.348474 13.639897 3.858988 21 C 6.070693 2.209499 1.328073 12.275795 3.633222 22 C 2.321374 6.534425 8.006475 7.792676 4.860413 23 C 7.429738 5.449870 5.579760 14.555802 4.346150 24 C 2.464447 6.720989 8.614771 5.408936 5.583165 25 C 6.411255 1.326981 1.359064 11.710640 4.165225 26 C 3.758688 7.884992 9.662522 4.843258 6.870409 27 C 2.843806 6.536896 8.613220 4.844129 5.649723 28 C 4.896241 8.738894 10.580927 3.518764 7.971277 29 C 4.232056 7.539382 9.628179 3.519037 6.942199 30 C 5.092851 8.590329 10.571431 2.595953 8.009616 31 C 6.490307 9.718098 11.702139 1.164492 9.328471 32 H 3.335615 5.005936 6.148941 10.970467 2.149316 33 H 2.966884 2.749255 4.169523 9.484949 2.168110 34 H 4.085528 3.319473 3.931715 11.152326 2.198908 35 H 2.834868 5.341112 7.231992 9.379000 2.853459 36 H 4.090518 5.570074 7.054955 11.122006 2.787613 37 H 3.281571 6.433131 8.042085 10.193385 3.518978 38 H 3.805126 1.944313 4.082401 9.748040 1.947732 39 H 5.318898 3.593317 5.007804 11.589145 2.725883 40 H 7.606465 6.136512 5.891168 15.110556 4.740160 41 H 7.619174 5.362949 5.929086 14.056036 4.728907 42 H 6.425985 3.239012 2.155233 12.889311 4.038684 43 H 3.364633 7.402731 8.758793 7.761497 5.882730 44 H 7.113703 2.106050 2.154521 11.860539 5.001767 45 H 4.121734 8.288321 9.906361 5.643002 7.159336 46 H 2.464428 5.816256 7.978005 5.660452 4.876379 47 H 5.861630 9.677521 11.439357 3.502118 8.946712 48 H 4.859215 7.682829 9.833921 3.502685 7.268691 11 12 13 14 15 11 C 0.000000 12 C 2.561627 0.000000 13 C 2.542988 2.545065 0.000000 14 C 1.539899 3.930629 3.090402 0.000000 15 C 1.512680 2.934013 3.901298 2.499263 0.000000 16 C 3.171591 3.120344 1.398560 3.831263 4.512471 17 C 3.595478 3.656082 1.400563 3.660180 4.953201 18 C 3.694940 4.487080 5.952246 4.305157 2.232440 19 C 4.455764 4.424700 2.458297 4.853850 5.853060 20 C 4.771029 4.823770 2.447795 4.713463 6.206777 21 C 4.946036 2.546790 3.675467 6.175830 5.475008 22 C 3.934214 4.642394 6.243947 4.770220 2.452320 23 C 5.093895 5.107529 2.803675 5.201062 6.559833 24 C 4.962667 5.601743 7.088184 5.365023 3.598145 25 C 5.687584 3.498761 4.298576 6.632355 6.185615 26 C 6.197907 6.733019 8.383796 6.649051 4.749557 27 C 5.245067 5.861188 7.107310 5.410834 4.137941 28 C 7.392057 7.861372 9.489639 7.728555 5.999397 29 C 6.610318 7.126078 8.378205 6.688206 5.526343 30 C 7.576696 8.040466 9.494595 7.752565 6.331636 31 C 8.953643 9.362619 10.795318 9.062227 7.744710 32 H 1.093025 2.828467 2.647680 2.153549 2.110591 33 H 2.802565 1.091792 3.480862 4.169111 2.593012 34 H 2.786125 1.089040 2.835001 4.261506 3.162698 35 H 2.176603 4.217888 3.561221 1.090701 2.764411 36 H 2.180665 4.265745 2.718092 1.092621 3.454350 37 H 2.170656 4.724993 4.031841 1.093240 2.722775 38 H 3.239475 2.427648 2.752853 3.809395 3.776286 39 H 3.790992 3.890234 2.135163 3.684018 4.987590 40 H 5.161887 5.107976 3.433496 5.623689 6.488178 41 H 5.656346 5.730208 3.432540 5.424058 7.066315 42 H 5.137694 2.884446 3.975266 6.451724 5.662756 43 H 4.967913 5.528073 7.248584 5.805874 3.511764 44 H 6.536391 4.482756 5.100550 7.351484 7.021559 45 H 6.385570 6.903394 8.649449 6.957922 4.881142 46 H 4.593904 5.274211 6.268250 4.647603 3.731600 47 H 8.330735 8.757317 10.470516 8.704620 6.895198 48 H 7.070925 7.559521 8.626937 7.013459 6.154624 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680787 6.871015 0.000000 19 C 1.387745 2.791073 8.042484 0.000000 20 C 2.762603 1.394958 8.206824 2.430568 0.000000 21 C 3.832012 4.349250 6.861295 4.598473 5.043252 22 C 6.704304 7.352484 1.374921 8.056583 8.617562 23 C 2.371190 2.391558 8.696429 1.389574 1.388638 24 C 7.955856 7.851865 1.474287 9.310727 9.222805 25 C 4.978020 4.408642 7.281895 5.662798 5.154031 26 C 9.169257 9.211026 2.517351 10.538393 10.579030 27 C 8.161564 7.638393 2.491410 9.467730 9.012854 28 C 10.367350 10.208148 3.789829 11.729581 11.589761 29 C 9.484077 8.808428 3.773565 10.773810 10.173437 30 C 10.516425 10.035253 4.287113 11.844443 11.413256 31 C 11.863747 11.254712 5.718557 13.177743 12.623598 32 H 2.750858 3.875571 4.322193 3.984624 4.844329 33 H 4.150743 4.513170 3.658430 5.485823 5.770680 34 H 2.899321 4.129736 4.834919 4.175121 5.123632 35 H 4.565928 3.870094 4.130766 5.587015 5.018568 36 H 3.364265 3.039614 5.372625 4.150110 3.879103 37 H 4.545022 4.663325 4.312788 5.510079 5.607801 38 H 4.046115 2.921312 4.972836 5.106136 4.246269 39 H 3.357200 1.083064 6.672737 3.874098 2.149165 40 H 2.155457 3.874011 8.687807 1.082999 3.416583 41 H 3.846338 2.168149 8.978509 3.405832 1.083819 42 H 3.757326 4.831657 7.138584 4.449544 5.403077 43 H 7.626260 8.394187 2.219613 8.966853 9.645524 44 H 5.868326 4.968248 7.983477 6.453393 5.624255 45 H 9.290643 9.600192 2.749767 10.661878 10.942252 46 H 7.405441 6.685119 2.681126 8.666744 8.047564 47 H 11.295383 11.235332 4.663578 12.666311 12.615768 48 H 9.823392 8.890644 4.640229 11.059134 10.223156 21 22 23 24 25 21 C 0.000000 22 C 6.943409 0.000000 23 C 5.129794 8.900043 0.000000 24 C 7.838208 2.544373 9.852522 0.000000 25 C 2.099198 7.726660 5.714556 7.954306 0.000000 26 C 8.876104 3.033881 11.155535 1.407326 9.063217 27 C 8.000794 3.787492 9.818156 1.406720 7.761142 28 C 9.906703 4.420311 12.263349 2.432156 9.877649 29 C 9.127712 4.971497 11.055173 2.432742 8.692926 30 C 10.027549 5.233408 12.225351 2.812984 9.714859 31 C 11.248811 6.641135 13.498401 4.244444 10.783846 32 H 4.989914 4.226922 4.861237 5.705581 6.084158 33 H 3.204476 3.880166 6.150099 4.678613 3.884424 34 H 2.655007 4.679437 5.114007 6.091564 4.152815 35 H 6.455637 4.891377 5.748380 4.940917 6.582753 36 H 6.208024 5.794522 4.341385 6.430627 6.653058 37 H 7.054618 4.629028 5.957215 5.383839 7.647086 38 H 3.702246 5.725629 5.152494 5.656031 3.169630 39 H 4.720183 7.344002 3.376335 7.484855 4.334020 40 H 5.113093 8.550858 2.165305 10.020299 6.412708 41 H 5.821081 9.491567 2.147120 9.899164 5.615874 42 H 1.080713 7.014883 5.213946 8.232069 3.158055 43 H 7.691108 1.079840 9.873258 2.951860 8.542388 44 H 3.144071 8.542330 6.316857 8.513434 1.081195 45 H 9.029243 2.735632 11.396957 2.167917 9.443475 46 H 7.407428 4.055264 8.918882 2.150474 7.063669 47 H 10.753380 5.077798 13.250797 3.414148 10.783895 48 H 9.451612 5.912818 11.208841 3.415001 8.790446 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387555 2.794282 0.000000 29 C 2.794874 1.388584 2.431739 0.000000 30 C 2.418749 2.418251 1.406734 1.405440 0.000000 31 C 3.727249 3.727669 2.459372 2.459165 1.431460 32 H 6.831089 6.161165 8.101637 7.543417 8.420618 33 H 5.753467 4.996162 6.856543 6.232505 7.070257 34 H 7.117523 6.552894 8.336148 7.858187 8.671081 35 H 6.285580 4.731433 7.230668 5.922961 7.081787 36 H 7.731002 6.403205 8.795871 7.649566 8.767247 37 H 6.553264 5.577874 7.656596 6.836689 7.787028 38 H 6.978580 5.312769 7.832394 6.385829 7.580326 39 H 8.873538 7.092293 9.763070 8.169848 9.456233 40 H 11.188986 10.286133 12.429131 11.619756 12.634196 41 H 11.280953 9.559291 12.219560 10.642893 11.935694 42 H 9.202564 8.555136 10.313774 9.738617 10.565060 43 H 2.923126 4.331279 4.262453 5.333439 5.311674 44 H 9.619202 8.170529 10.320277 8.978960 10.031632 45 H 1.084352 3.408982 2.131693 3.879127 3.393993 46 H 3.398072 1.083121 3.877359 2.147260 3.402204 47 H 2.148142 3.878638 1.084360 3.414412 2.162354 48 H 3.879375 2.149705 3.414570 1.084506 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388413 3.254094 0.000000 34 H 10.032135 2.624854 1.777958 0.000000 35 H 8.326769 3.063757 4.292592 4.775860 0.000000 36 H 10.050968 2.499877 4.737022 4.549337 1.775349 37 H 9.100999 2.477800 4.869349 4.902242 1.773628 38 H 8.746841 4.050809 2.622731 3.475646 3.514533 39 H 10.606825 4.337836 4.556493 4.591383 3.577344 40 H 13.994336 4.506931 6.160130 4.655462 6.452805 41 H 13.083665 5.824387 6.625321 6.122583 5.582455 42 H 11.832775 4.954406 3.585657 2.555281 6.887889 43 H 6.648886 5.159659 4.729118 5.470226 5.943510 44 H 11.002073 7.017007 4.781239 5.205411 7.182525 45 H 4.589104 6.864591 5.939341 7.127840 6.753552 46 H 4.603573 5.596187 4.530873 6.060292 3.866571 47 H 2.682164 8.978477 7.733319 9.167301 8.252243 48 H 2.681941 8.070499 6.731700 8.385088 6.132934 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017896 4.842639 0.000000 39 H 3.204837 4.743378 2.432514 0.000000 40 H 4.946878 6.149083 6.084107 4.957010 0.000000 41 H 4.553025 6.318471 4.793100 2.499094 4.304680 42 H 6.468372 7.230138 4.530921 5.380148 4.748326 43 H 6.824781 5.582164 6.726577 8.406955 9.393196 44 H 7.344230 8.397228 3.696240 4.729317 7.238566 45 H 8.043221 6.772118 7.496631 9.374217 11.223557 46 H 5.570162 4.956789 4.420520 6.082621 9.537823 47 H 9.782792 8.574438 8.855668 10.817095 13.327680 48 H 7.892483 7.243286 6.477268 8.146038 11.963220 41 42 43 44 45 41 H 0.000000 42 H 6.270330 0.000000 43 H 10.538384 7.691220 0.000000 44 H 5.901025 4.174064 9.359518 0.000000 45 H 11.715447 9.233674 2.257640 10.081546 0.000000 46 H 8.546825 8.024340 4.805774 7.449758 4.302904 47 H 13.267601 11.113311 4.708532 11.232415 2.452909 48 H 10.588973 10.151033 6.355244 8.958624 4.963608 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478301 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690309 0.0620756 0.0589366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2359086664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000003 0.000002 -0.000020 Rot= 1.000000 0.000001 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3403 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 5 cycles NFock= 5 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 0.000002350 -0.000005954 -0.000001462 2 9 0.000000998 -0.000003105 -0.000000465 3 9 0.000000762 0.000000880 -0.000000121 4 8 -0.000001638 0.000001855 0.000001225 5 7 0.000000217 -0.000003662 0.000000419 6 7 0.000001196 -0.000002416 -0.000003883 7 7 0.000000412 0.000001753 0.000009429 8 7 -0.000002695 0.000000180 0.000006132 9 7 0.000001017 0.000003973 -0.000000839 10 6 0.000000289 0.000000751 -0.000001926 11 6 0.000001023 -0.000002366 -0.000001575 12 6 -0.000001748 -0.000002422 0.000001936 13 6 0.000001004 -0.000000124 0.000003787 14 6 -0.000000018 0.000002306 -0.000001496 15 6 -0.000002322 0.000002681 -0.000001889 16 6 0.000000664 -0.000000379 -0.000002724 17 6 -0.000000256 0.000001637 0.000000074 18 6 0.000001153 -0.000000944 -0.000001168 19 6 0.000000381 -0.000001192 -0.000000681 20 6 0.000000956 0.000002596 -0.000000328 21 6 0.000001361 -0.000000534 0.000004914 22 6 0.000000019 -0.000000922 -0.000002781 23 6 -0.000002004 0.000000113 0.000000834 24 6 -0.000000785 -0.000000112 -0.000001275 25 6 -0.000000999 -0.000001345 0.000002604 26 6 -0.000000968 -0.000001553 -0.000000858 27 6 0.000000318 0.000001108 0.000001030 28 6 0.000002344 0.000000679 -0.000002036 29 6 -0.000000519 0.000003157 -0.000002183 30 6 -0.000000315 0.000001550 0.000000113 31 6 -0.000001865 0.000002089 0.000000945 32 1 -0.000000279 -0.000001610 -0.000002698 33 1 0.000000040 -0.000001909 0.000001247 34 1 0.000000893 -0.000002408 0.000001469 35 1 0.000000302 0.000001922 -0.000003459 36 1 0.000000403 0.000001380 -0.000003171 37 1 0.000000782 0.000000625 -0.000004615 38 1 -0.000000744 0.000000805 0.000001377 39 1 -0.000000962 0.000003087 -0.000000006 40 1 0.000000320 -0.000002076 -0.000000991 41 1 -0.000000177 0.000003363 0.000000568 42 1 0.000000605 -0.000003886 0.000003622 43 1 0.000000056 -0.000003951 -0.000001855 44 1 -0.000000992 0.000001133 0.000006871 45 1 0.000000525 -0.000002153 -0.000002292 46 1 -0.000000441 0.000002342 -0.000000883 47 1 -0.000000216 -0.000000767 -0.000001488 48 1 -0.000000447 0.000003828 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009429 RMS 0.000002163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002360 RMS 0.000000608 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 19 20 DE= -1.33D-09 DEPred=-1.47D-09 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.94D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00242 0.00311 0.00447 0.00501 Eigenvalues --- 0.00725 0.00959 0.01295 0.01405 0.01464 Eigenvalues --- 0.01649 0.01740 0.01851 0.02001 0.02017 Eigenvalues --- 0.02081 0.02086 0.02105 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02243 0.02399 Eigenvalues --- 0.02440 0.02466 0.02745 0.02897 0.03757 Eigenvalues --- 0.04793 0.04901 0.05173 0.05297 0.05508 Eigenvalues --- 0.05621 0.05678 0.05812 0.06098 0.06865 Eigenvalues --- 0.07886 0.08155 0.08178 0.09403 0.12626 Eigenvalues --- 0.14851 0.15360 0.15778 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16018 0.16061 0.16122 0.16219 0.17185 Eigenvalues --- 0.17831 0.18837 0.19730 0.20593 0.21977 Eigenvalues --- 0.22374 0.22707 0.22923 0.23622 0.23909 Eigenvalues --- 0.24001 0.24337 0.24835 0.24948 0.25002 Eigenvalues --- 0.25060 0.25439 0.25668 0.25728 0.26069 Eigenvalues --- 0.26834 0.27304 0.28084 0.28596 0.30469 Eigenvalues --- 0.31102 0.31887 0.33051 0.34116 0.34436 Eigenvalues --- 0.34535 0.34636 0.34675 0.34833 0.35107 Eigenvalues --- 0.35318 0.35436 0.35463 0.35512 0.35535 Eigenvalues --- 0.35628 0.35647 0.35799 0.35905 0.36114 Eigenvalues --- 0.36278 0.40605 0.41069 0.41128 0.41399 Eigenvalues --- 0.41940 0.42456 0.43925 0.44598 0.45244 Eigenvalues --- 0.45720 0.46132 0.46384 0.46899 0.47068 Eigenvalues --- 0.47285 0.47978 0.48437 0.49452 0.50779 Eigenvalues --- 0.51214 0.52987 0.53591 0.54547 0.59502 Eigenvalues --- 0.62821 0.63133 1.25470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.81714105D-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= 5.33941437D-04 Quartic linear search produced a step of -0.12889. Iteration 1 RMS(Cart)= 0.00015641 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54973 -0.00000 0.00000 -0.00001 -0.00001 2.54972 R5 2.67572 -0.00000 0.00000 -0.00001 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00001 -0.00001 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00001 0.00001 2.54551 R10 2.45668 0.00000 -0.00000 0.00001 0.00001 2.45668 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50969 0.00000 0.00000 -0.00000 -0.00000 2.50969 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00001 0.00001 2.97109 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91496 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62245 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65832 -0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55794 -0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00001 -0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00001 -0.00001 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00001 -0.00000 1.91034 A14 1.92813 0.00000 -0.00000 0.00001 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00001 0.00001 1.94557 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85175 -0.00000 0.00000 -0.00001 -0.00001 1.85174 A18 1.91836 -0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86904 0.00000 -0.00000 0.00001 0.00001 1.86905 A21 1.95458 0.00000 0.00000 -0.00000 0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 0.00000 0.00000 1.88916 A23 1.87309 -0.00000 -0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00001 -0.00001 1.89724 A25 1.94225 0.00000 -0.00000 0.00001 0.00001 1.94226 A26 1.90637 -0.00000 0.00000 -0.00001 -0.00000 1.90637 A27 2.14557 0.00000 -0.00000 0.00001 0.00001 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92868 0.00000 -0.00000 0.00001 0.00001 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 -0.00000 0.00001 0.00000 2.10640 A38 2.19749 0.00000 0.00000 -0.00001 -0.00001 2.19748 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05950 0.00000 -0.00000 0.00001 0.00001 2.05951 A44 2.09025 -0.00000 0.00000 -0.00001 -0.00001 2.09025 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 -0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00001 -0.00001 2.20736 A48 2.04637 0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00001 0.00001 2.11152 A50 2.12531 -0.00000 0.00000 -0.00001 -0.00001 2.12530 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A55 2.14361 -0.00000 0.00000 -0.00001 -0.00001 2.14360 A56 2.21038 0.00000 -0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A59 2.25213 0.00000 -0.00000 0.00001 0.00001 2.25214 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 -0.00000 0.00000 0.00000 2.08420 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12315 0.00000 0.00000 -0.00000 -0.00000 2.12315 A68 2.15706 -0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 -0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11158 0.00000 -0.00000 0.00000 0.00000 2.11158 A73 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 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D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00001 0.00001 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001018 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-5.946046D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764208 -1.779831 2.571931 2 9 0 -3.577707 -1.139182 1.743117 3 9 0 -7.049517 -1.127878 -1.420471 4 8 0 -0.882475 0.274158 -1.279922 5 7 0 -2.122135 2.064596 0.712151 6 7 0 1.551501 -1.020746 0.240379 7 7 0 -1.799290 2.770883 -0.407774 8 7 0 -3.447438 3.818541 0.734444 9 7 0 8.667866 0.997768 -1.656614 10 6 0 -1.573648 -0.217554 -0.146188 11 6 0 -0.893207 -1.575607 0.259522 12 6 0 -1.443061 0.809687 1.014505 13 6 0 -3.058498 -0.466920 -0.481496 14 6 0 -0.817687 -2.546686 -0.933199 15 6 0 0.479822 -1.401649 0.870037 16 6 0 -3.987539 -0.910847 0.464960 17 6 0 -3.547701 -0.259456 -1.777342 18 6 0 2.665980 -0.992372 1.062386 19 6 0 -5.327037 -1.140545 0.184220 20 6 0 -4.884652 -0.475861 -2.111461 21 6 0 -3.104978 2.705820 1.373467 22 6 0 2.426224 -1.373318 2.361542 23 6 0 -5.752035 -0.913001 -1.119054 24 6 0 3.961034 -0.571662 0.497265 25 6 0 -2.625323 3.807676 -0.347714 26 6 0 5.140664 -0.577578 1.264732 27 6 0 4.032652 -0.150450 -0.843001 28 6 0 6.350619 -0.175590 0.717259 29 6 0 5.237873 0.253509 -1.401949 30 6 0 6.408403 0.244292 -0.624107 31 6 0 7.654300 0.659646 -1.193575 32 1 0 -1.532785 -2.017339 1.027972 33 1 0 -0.384596 1.023932 1.175006 34 1 0 -1.874199 0.421621 1.936205 35 1 0 -0.168662 -2.145077 -1.712369 36 1 0 -1.810712 -2.717978 -1.355550 37 1 0 -0.414589 -3.508374 -0.604808 38 1 0 -1.072664 1.231522 -1.347368 39 1 0 -2.850935 0.073811 -2.536603 40 1 0 -6.007288 -1.482857 0.954264 41 1 0 -5.250589 -0.311753 -3.118349 42 1 0 -3.526748 2.336809 2.297522 43 1 0 3.115729 -1.435896 3.190229 44 1 0 -2.626840 4.576575 -1.107828 45 1 0 5.120129 -0.901485 2.299371 46 1 0 3.127969 -0.143594 -1.438528 47 1 0 7.252043 -0.185720 1.319894 48 1 0 5.279116 0.576776 -2.436332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798785 4.697008 0.000000 4 O 4.665534 4.289588 6.325967 0.000000 5 N 5.154550 3.666848 6.246524 2.951403 0.000000 6 N 2.575301 5.346122 8.760559 3.148385 4.820530 7 N 6.013249 4.803926 6.617460 2.799076 1.362829 8 N 7.242658 5.060969 6.487348 4.816571 2.198465 9 N 9.384213 12.887155 15.862227 9.585120 11.098346 10 C 3.910812 2.904328 5.695404 1.415928 2.499159 11 C 2.852361 3.098074 6.397108 2.406581 3.868620 12 C 3.742087 2.980886 6.412146 2.421868 1.458546 13 C 5.065593 2.381264 4.152923 2.433465 2.951295 14 C 3.921275 4.094074 6.409848 2.842811 5.066822 15 C 1.766449 4.158689 7.874790 3.047376 4.337045 16 C 5.270063 1.361538 3.602452 3.753700 3.520525 17 C 6.310331 3.628836 3.625497 2.763259 3.692023 18 C 2.552558 6.282402 10.028650 4.436444 5.691552 19 C 6.573669 2.343143 2.354173 4.888683 4.563227 20 C 7.452793 4.123818 2.364156 4.155888 4.696617 21 C 6.043838 3.891549 6.169498 4.230008 1.347028 22 C 1.723895 6.040237 10.205564 5.188634 5.935261 23 C 7.538978 3.601511 1.349253 5.014762 5.039402 24 C 3.997950 7.662039 11.190143 5.228134 6.633323 25 C 7.157757 5.454358 6.714462 4.048739 2.101152 26 C 4.723087 8.749528 12.494545 6.593855 7.748205 27 C 4.999937 8.098343 11.140166 4.952743 6.723565 28 C 6.100933 10.027590 13.602955 7.517225 8.763905 29 C 6.319800 9.462847 12.364810 6.121600 7.868874 30 C 6.794753 10.355682 13.551113 7.320375 8.824351 31 C 8.222132 11.748104 14.813810 8.545911 10.059044 32 H 2.777840 2.337584 6.100848 3.316660 4.136336 33 H 3.336501 3.898432 7.469134 2.614712 2.077561 34 H 3.494529 2.318475 6.360199 3.368788 2.063771 35 H 4.399873 4.957197 6.961757 2.559148 5.236001 36 H 4.789096 3.900846 5.475190 3.133723 5.219711 37 H 3.803826 4.596861 7.096079 3.870690 5.975625 38 H 5.272878 4.631045 6.426110 0.978401 2.457035 39 H 6.527049 4.507278 4.507538 2.343975 3.879275 40 H 6.968372 2.577453 2.617559 5.860238 5.266637 41 H 8.409062 5.207401 2.604801 4.775304 5.486984 42 H 5.952674 3.520295 6.183642 4.903551 2.135519 43 H 2.455653 6.854506 11.166273 6.236358 6.769752 44 H 8.089730 6.457702 7.224859 4.645774 3.142783 45 H 4.451946 8.718846 12.727480 7.086941 7.985443 46 H 4.934412 7.488669 10.224987 4.035262 6.088113 47 H 6.797116 10.879875 14.592185 8.552246 9.659632 48 H 7.142877 9.942616 12.487314 6.276470 8.179552 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975112 2.262442 0.000000 9 N 7.636467 10.689475 12.667064 0.000000 10 C 3.249786 3.008338 4.536151 10.423387 0.000000 11 C 2.506956 4.489793 5.987193 10.085036 1.572231 12 C 3.594045 2.448687 3.626177 10.459498 1.555470 13 C 4.698927 3.474825 4.471572 11.875766 1.542528 14 C 3.052676 5.432877 7.086095 10.151956 2.572104 15 C 1.300020 4.923126 6.533922 8.898608 2.579056 16 C 5.544680 4.370953 4.767750 12.973170 2.584768 17 C 5.536481 3.757075 4.790530 12.280686 2.561114 18 C 1.385123 6.021801 7.786290 6.883041 4.476097 19 C 6.879810 5.300446 5.331808 14.276497 3.879305 20 C 6.874017 4.792009 5.348519 13.639986 3.858985 21 C 6.070748 2.209496 1.328073 12.275939 3.633240 22 C 2.321375 6.534408 8.006420 7.792670 4.860399 23 C 7.429757 5.449873 5.579795 14.555876 4.346151 24 C 2.464450 6.721088 8.614847 5.408935 5.583201 25 C 6.411347 1.326981 1.359065 11.710888 4.165227 26 C 3.758695 7.884949 9.662431 4.843256 6.870393 27 C 2.843807 6.537213 8.613534 4.844128 5.649837 28 C 4.896248 8.738903 10.580894 3.518760 7.971281 29 C 4.232057 7.539709 9.628513 3.519038 6.942310 30 C 5.092854 8.590499 10.571591 2.595952 8.009672 31 C 6.490309 9.718290 11.702328 1.164494 9.328534 32 H 3.335613 5.005942 6.148947 10.970467 2.149313 33 H 2.966936 2.749252 4.169525 9.485031 2.168107 34 H 4.085544 3.319470 3.931714 11.152373 2.198917 35 H 2.834837 5.341121 7.232013 9.378955 2.853464 36 H 4.090484 5.570098 7.055000 11.121960 2.787629 37 H 3.281485 6.433139 8.042105 10.193263 3.518984 38 H 3.805245 1.944338 4.082421 9.748240 1.947727 39 H 5.318940 3.593336 5.007851 11.589256 2.725884 40 H 7.606475 6.136506 5.891178 15.110603 4.740163 41 H 7.619196 5.362959 5.929140 14.056134 4.728902 42 H 6.426012 3.239006 2.155234 12.889408 4.038699 43 H 3.364636 7.402704 8.758718 7.761497 5.882711 44 H 7.113803 2.106048 2.154522 11.860834 5.001763 45 H 4.121745 8.288140 9.906101 5.642997 7.159272 46 H 2.464422 5.816744 7.978490 5.660452 4.876559 47 H 5.861638 9.677446 11.439220 3.502113 8.946688 48 H 4.859215 7.683292 9.834410 3.502687 7.268845 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542987 2.545070 0.000000 14 C 1.539897 3.930634 3.090420 0.000000 15 C 1.512679 2.934000 3.901290 2.499260 0.000000 16 C 3.171593 3.120353 1.398559 3.831289 4.512459 17 C 3.595471 3.656089 1.400564 3.660188 4.953197 18 C 3.694937 4.487085 5.952253 4.305135 2.232441 19 C 4.455760 4.424709 2.458296 4.853874 5.853045 20 C 4.771021 4.823780 2.447796 4.713472 6.206770 21 C 4.946051 2.546790 3.675503 6.175858 5.474991 22 C 3.934213 4.642348 6.243925 4.770228 2.452320 23 C 5.093891 5.107542 2.803678 5.201082 6.559824 24 C 4.962668 5.601777 7.088213 5.364990 3.598148 25 C 5.687592 3.498760 4.298571 6.632365 6.185621 26 C 6.197911 6.732946 8.383783 6.649078 4.749561 27 C 5.245066 5.861367 7.107408 5.410718 4.137946 28 C 7.392062 7.861335 9.489646 7.728566 5.999402 29 C 6.610317 7.126252 8.378307 6.688096 5.526348 30 C 7.576697 8.040536 9.494650 7.752514 6.331640 31 C 8.953643 9.362698 10.795381 9.062171 7.744713 32 H 1.093025 2.828482 2.647658 2.153547 2.110593 33 H 2.802570 1.091792 3.480861 4.169102 2.593003 34 H 2.786132 1.089039 2.835021 4.261519 3.162664 35 H 2.176607 4.217887 3.561238 1.090702 2.764424 36 H 2.180662 4.265765 2.718124 1.092621 3.454346 37 H 2.170652 4.724996 4.031861 1.093239 2.722762 38 H 3.239487 2.427670 2.752813 3.809384 3.776332 39 H 3.790989 3.890243 2.135167 3.684021 4.987597 40 H 5.161889 5.107990 3.433496 5.623718 6.488165 41 H 5.656335 5.730217 3.432541 5.424060 7.066308 42 H 5.137702 2.884438 3.975311 6.451751 5.662719 43 H 4.967909 5.528018 7.248555 5.805882 3.511761 44 H 6.536396 4.482753 5.100535 7.351488 7.021570 45 H 6.385580 6.903220 8.649393 6.958007 4.881148 46 H 4.593897 5.274508 6.268399 4.647410 3.731603 47 H 8.330742 8.757222 10.470498 8.704662 6.895203 48 H 7.070923 7.559775 8.627079 7.013304 6.154630 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680784 6.871030 0.000000 19 C 1.387743 2.791071 8.042478 0.000000 20 C 2.762602 1.394957 8.206835 2.430568 0.000000 21 C 3.832046 4.349306 6.861294 4.598519 5.043318 22 C 6.704272 7.352471 1.374921 8.056549 8.617546 23 C 2.371191 2.391558 8.696433 1.389576 1.388638 24 C 7.955872 7.851905 1.474287 9.310740 9.222840 25 C 4.978005 4.408649 7.281946 5.662783 5.154034 26 C 9.169231 9.211032 2.517352 10.538368 10.579035 27 C 8.161644 7.638496 2.491411 9.467801 9.012946 28 C 10.367342 10.208174 3.789831 11.729575 11.589786 29 C 9.484160 8.808539 3.773566 10.773887 10.173539 30 C 10.516464 10.035324 4.287112 11.844481 11.413323 31 C 11.863794 11.254793 5.718555 13.177789 12.623677 32 H 2.750841 3.875542 4.322194 3.984600 4.844297 33 H 4.150751 4.513167 3.658439 5.485831 5.770681 34 H 2.899351 4.129759 4.834890 4.175153 5.123661 35 H 4.565951 3.870103 4.130761 5.587036 5.018577 36 H 3.364305 3.039633 5.372607 4.150147 3.879123 37 H 4.545054 4.663335 4.312738 5.510111 5.607816 38 H 4.046081 2.921250 4.972934 5.106090 4.246204 39 H 3.357201 1.083064 6.672767 3.874096 2.149161 40 H 2.155459 3.874009 8.687799 1.082999 3.416581 41 H 3.846338 2.168148 8.978522 3.405834 1.083820 42 H 3.757377 4.831723 7.138549 4.449615 5.403161 43 H 7.626216 8.394169 2.219617 8.966806 9.645500 44 H 5.868301 4.968242 7.983542 6.453364 5.624242 45 H 9.290574 9.600160 2.749771 10.661815 10.942223 46 H 7.405566 6.685267 2.681125 8.666854 8.047692 47 H 11.295349 11.235336 4.663579 12.666282 12.615773 48 H 9.823513 8.890796 4.640230 11.059248 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943332 0.000000 23 C 5.129857 8.900020 0.000000 24 C 7.838248 2.544370 9.852548 0.000000 25 C 2.099195 7.726636 5.714551 7.954413 0.000000 26 C 8.875987 3.033872 11.155529 1.407327 9.063167 27 C 8.001048 3.787494 9.818237 1.406720 7.761488 28 C 9.906637 4.420305 12.263362 2.432158 9.877657 29 C 9.127975 4.971499 11.055263 2.432744 8.693294 30 C 10.027654 5.233403 12.225406 2.812983 9.715056 31 C 11.248938 6.641128 13.498466 4.244441 10.784073 32 H 4.989929 4.226928 4.861209 5.705583 6.084156 33 H 3.204467 3.880127 6.150108 4.678648 3.884426 34 H 2.655006 4.679355 5.114043 6.091560 4.152812 35 H 6.455659 4.891400 5.748399 4.940901 6.582761 36 H 6.208078 5.794524 4.341416 6.430602 6.653081 37 H 7.054642 4.629030 5.957242 5.383765 7.647093 38 H 3.702269 5.725681 5.152438 5.656169 3.169642 39 H 4.720239 7.344006 3.376333 7.484912 4.334038 40 H 5.113135 8.550822 2.165303 10.020308 6.412689 41 H 5.821151 9.491554 2.147121 9.899203 5.615883 42 H 1.080712 7.014772 5.214035 8.232072 3.158052 43 H 7.691010 1.079840 9.873224 2.951863 8.542351 44 H 3.144068 8.542319 6.316836 8.513562 1.081194 45 H 9.028972 2.735619 11.396916 2.167919 9.443266 46 H 7.407841 4.055268 8.918998 2.150473 7.064190 47 H 10.753221 5.077789 13.250790 3.414149 10.783806 48 H 9.452006 5.912821 11.208967 3.415003 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419229 0.000000 28 C 1.387556 2.794283 0.000000 29 C 2.794878 1.388583 2.431743 0.000000 30 C 2.418749 2.418249 1.406735 1.405441 0.000000 31 C 3.727247 3.727666 2.459368 2.459164 1.431459 32 H 6.831097 6.161161 8.101645 7.543413 8.420618 33 H 5.753380 4.996359 6.856494 6.232689 7.070324 34 H 7.117414 6.553026 8.336074 7.858315 8.671110 35 H 6.285628 4.731319 7.230699 5.922854 7.081750 36 H 7.731030 6.403109 8.795886 7.649473 8.767206 37 H 6.553288 5.577665 7.656590 6.836485 7.786919 38 H 6.978635 5.313048 7.832482 6.386107 7.580507 39 H 8.873562 7.092415 9.763115 8.169978 9.456323 40 H 11.188957 10.286198 12.429119 11.619826 12.634227 41 H 11.280967 9.559383 12.219594 10.642997 11.935767 42 H 9.202410 8.555342 10.313669 9.738830 10.565121 43 H 2.923117 4.331289 4.262449 5.333450 5.311675 44 H 9.619171 8.170907 10.320310 8.979372 10.031863 45 H 1.084350 3.408983 2.131692 3.879129 3.393992 46 H 3.398072 1.083120 3.877359 2.147259 3.402202 47 H 2.148142 3.878638 1.084359 3.414415 2.162355 48 H 3.879378 2.149706 3.414573 1.084505 2.161017 31 32 33 34 35 31 C 0.000000 32 H 9.823648 0.000000 33 H 8.388488 3.254119 0.000000 34 H 10.032173 2.624876 1.777954 0.000000 35 H 8.326726 3.063759 4.292573 4.775866 0.000000 36 H 10.050923 2.499863 4.737026 4.549370 1.775349 37 H 9.100881 2.477805 4.869337 4.902251 1.773627 38 H 8.747034 4.050808 2.622766 3.475666 3.514522 39 H 10.606927 4.337814 4.556490 4.591405 3.577348 40 H 13.994375 4.506915 6.160145 4.655499 6.452831 41 H 13.083751 5.824352 6.625319 6.122611 5.582459 42 H 11.832856 4.954417 3.585639 2.555272 6.887908 43 H 6.648885 5.159661 4.729075 5.470130 5.943536 44 H 11.002342 7.017001 4.781240 5.205406 7.182528 45 H 4.589099 6.864608 5.939143 7.127631 6.753658 46 H 4.603571 5.596175 4.531202 6.060527 3.866355 47 H 2.682160 8.978488 7.733208 9.167170 8.252306 48 H 2.681942 8.070491 6.731964 8.385289 6.132772 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017877 4.842631 0.000000 39 H 3.204846 4.743381 2.432452 0.000000 40 H 4.946919 6.149122 6.084068 4.957009 0.000000 41 H 4.553035 6.318479 4.793030 2.499086 4.304678 42 H 6.468430 7.230160 4.530939 5.380209 4.748397 43 H 6.824783 5.582169 6.726629 8.406955 9.393145 44 H 7.344244 8.397230 3.696244 4.729323 7.238534 45 H 8.043299 6.772240 7.496606 9.374204 11.223489 46 H 5.570001 4.956467 4.420924 6.082790 9.537925 47 H 9.782835 8.574483 8.855710 10.817120 13.327644 48 H 7.892348 7.243012 6.477626 8.146211 11.963325 41 42 43 44 45 41 H 0.000000 42 H 6.270420 0.000000 43 H 10.538365 7.691081 0.000000 44 H 5.901017 4.174062 9.359497 0.000000 45 H 11.715429 9.233365 2.257619 10.081352 0.000000 46 H 8.546948 8.024695 4.805786 7.450314 4.302904 47 H 13.267618 11.113111 4.708523 11.232346 2.452907 48 H 10.589114 10.151371 6.355256 8.959210 4.963609 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478301 4.310809 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690326 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2318030138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000002 -0.000010 0.000006 Rot= 1.000000 -0.000003 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2259 2209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 5 cycles NFock= 5 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 0.000000233 -0.000000625 -0.000000574 2 9 0.000000914 -0.000002842 -0.000000776 3 9 -0.000001189 0.000000669 -0.000000676 4 8 -0.000000469 0.000002195 0.000001140 5 7 0.000000909 -0.000000091 0.000005705 6 7 -0.000001359 0.000002539 -0.000000359 7 7 -0.000003075 0.000000011 0.000004276 8 7 -0.000000101 -0.000000984 0.000005732 9 7 -0.000001298 0.000003237 0.000000203 10 6 -0.000001025 -0.000001159 -0.000000380 11 6 0.000000589 0.000000084 -0.000001821 12 6 0.000000020 -0.000002587 0.000000816 13 6 0.000000243 0.000000082 0.000001669 14 6 -0.000000182 0.000002066 -0.000002178 15 6 0.000001833 -0.000004287 -0.000004834 16 6 0.000002079 -0.000000549 -0.000001027 17 6 -0.000000188 0.000001920 0.000000272 18 6 0.000002188 -0.000000864 -0.000001342 19 6 -0.000002284 -0.000001164 -0.000002546 20 6 -0.000000326 0.000002234 -0.000000171 21 6 -0.000000548 -0.000004848 0.000003034 22 6 0.000000007 -0.000004790 -0.000003133 23 6 0.000001579 0.000000399 0.000002241 24 6 -0.000000804 -0.000000005 -0.000001795 25 6 0.000001052 0.000000953 0.000003609 26 6 -0.000000086 -0.000000812 -0.000002035 27 6 -0.000000112 0.000001279 0.000001145 28 6 -0.000000007 0.000000443 -0.000002598 29 6 -0.000000028 0.000002612 -0.000000442 30 6 -0.000000347 0.000001437 0.000000255 31 6 0.000001352 0.000003155 -0.000000713 32 1 0.000000116 -0.000001859 -0.000001889 33 1 0.000000231 -0.000001622 0.000001305 34 1 0.000000060 -0.000003146 0.000001521 35 1 0.000000010 0.000002069 -0.000002806 36 1 -0.000000106 0.000001442 -0.000003510 37 1 0.000000644 0.000000514 -0.000004593 38 1 0.000000417 0.000001677 0.000001934 39 1 -0.000000767 0.000002792 0.000000389 40 1 0.000000831 -0.000002123 -0.000000616 41 1 -0.000000228 0.000003354 0.000000712 42 1 0.000000052 -0.000003653 0.000004074 43 1 0.000000747 -0.000003753 -0.000002252 44 1 -0.000001165 0.000001515 0.000006730 45 1 0.000000338 -0.000002520 -0.000001617 46 1 -0.000000542 0.000002391 -0.000000987 47 1 0.000000227 -0.000000717 -0.000001281 48 1 -0.000000435 0.000003928 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001679 RMS 0.000000500 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 19 20 21 DE= -1.57D-10 DEPred=-5.95D-10 R= 2.65D-01 Trust test= 2.65D-01 RLast= 4.91D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00053 0.00241 0.00283 0.00403 0.00521 Eigenvalues --- 0.00724 0.00959 0.01378 0.01412 0.01468 Eigenvalues --- 0.01665 0.01740 0.01852 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02399 Eigenvalues --- 0.02443 0.02486 0.02901 0.03667 0.03793 Eigenvalues --- 0.04768 0.04884 0.05289 0.05500 0.05509 Eigenvalues --- 0.05621 0.05675 0.05804 0.06106 0.06925 Eigenvalues --- 0.07935 0.08185 0.08275 0.09404 0.12545 Eigenvalues --- 0.14793 0.15336 0.15627 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16056 0.16126 0.16194 0.17216 Eigenvalues --- 0.17839 0.18944 0.19642 0.20522 0.21964 Eigenvalues --- 0.22336 0.22686 0.22825 0.23657 0.23960 Eigenvalues --- 0.24102 0.24330 0.24806 0.24972 0.25003 Eigenvalues --- 0.25079 0.25474 0.25630 0.25737 0.26039 Eigenvalues --- 0.26827 0.27346 0.28461 0.28795 0.30296 Eigenvalues --- 0.31136 0.31718 0.33289 0.34158 0.34438 Eigenvalues --- 0.34537 0.34655 0.34674 0.34818 0.35104 Eigenvalues --- 0.35352 0.35437 0.35453 0.35528 0.35544 Eigenvalues --- 0.35634 0.35656 0.35773 0.35902 0.36094 Eigenvalues --- 0.36476 0.40643 0.41071 0.41132 0.41288 Eigenvalues --- 0.41943 0.42510 0.43958 0.44564 0.45245 Eigenvalues --- 0.45675 0.46149 0.46413 0.46982 0.47102 Eigenvalues --- 0.47549 0.48008 0.48437 0.49945 0.50391 Eigenvalues --- 0.51217 0.52880 0.53686 0.54660 0.59878 Eigenvalues --- 0.62924 0.63400 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.74739701D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58281 0.41719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00001 0.00001 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.930169D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764206 -1.779854 2.571936 2 9 0 -3.577691 -1.139168 1.743134 3 9 0 -7.049529 -1.127852 -1.420426 4 8 0 -0.882470 0.274120 -1.279932 5 7 0 -2.122095 2.064595 0.712120 6 7 0 1.551490 -1.020742 0.240388 7 7 0 -1.799209 2.770873 -0.407799 8 7 0 -3.447418 3.818525 0.734334 9 7 0 8.667833 0.997857 -1.656597 10 6 0 -1.573643 -0.217573 -0.146190 11 6 0 -0.893214 -1.575625 0.259534 12 6 0 -1.443041 0.809678 1.014492 13 6 0 -3.058496 -0.466925 -0.481486 14 6 0 -0.817712 -2.546719 -0.933175 15 6 0 0.479819 -1.401673 0.870039 16 6 0 -3.987532 -0.910837 0.464979 17 6 0 -3.547708 -0.259463 -1.777330 18 6 0 2.665975 -0.992385 1.062391 19 6 0 -5.327037 -1.140525 0.184252 20 6 0 -4.884663 -0.475857 -2.111435 21 6 0 -3.104982 2.705808 1.373377 22 6 0 2.426225 -1.373359 2.361539 23 6 0 -5.752042 -0.912985 -1.119017 24 6 0 3.961022 -0.571658 0.497272 25 6 0 -2.625250 3.807662 -0.347785 26 6 0 5.140671 -0.577664 1.264708 27 6 0 4.032617 -0.150337 -0.842960 28 6 0 6.350622 -0.175653 0.717240 29 6 0 5.237833 0.253644 -1.401904 30 6 0 6.408382 0.244340 -0.624092 31 6 0 7.654275 0.659717 -1.193557 32 1 0 -1.532792 -2.017343 1.027994 33 1 0 -0.384573 1.023912 1.174989 34 1 0 -1.874185 0.421627 1.936197 35 1 0 -0.168690 -2.145124 -1.712356 36 1 0 -1.810742 -2.718008 -1.355518 37 1 0 -0.414618 -3.508407 -0.604778 38 1 0 -1.072603 1.231497 -1.347363 39 1 0 -2.850945 0.073792 -2.536600 40 1 0 -6.007280 -1.482827 0.954307 41 1 0 -5.250607 -0.311752 -3.118321 42 1 0 -3.526793 2.336800 2.297416 43 1 0 3.115733 -1.435942 3.190222 44 1 0 -2.626738 4.576558 -1.107902 45 1 0 5.120155 -0.901664 2.299319 46 1 0 3.127921 -0.143413 -1.438467 47 1 0 7.252059 -0.185854 1.319852 48 1 0 5.279058 0.576996 -2.436261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466482 0.000000 3 F 8.798780 4.697010 0.000000 4 O 4.665538 4.289584 6.325969 0.000000 5 N 5.154555 3.666858 6.246525 2.951397 0.000000 6 N 2.575303 5.346099 8.760554 3.148365 4.820484 7 N 6.013238 4.803950 6.617502 2.799071 1.362830 8 N 7.242680 5.060965 6.487283 4.816537 2.198465 9 N 9.384215 12.887122 15.862216 9.585090 11.098256 10 C 3.910815 2.904323 5.695403 1.415929 2.499157 11 C 2.852359 3.098061 6.397107 2.406581 3.868615 12 C 3.742092 2.980881 6.412141 2.421868 1.458546 13 C 5.065591 2.381262 4.152924 2.433465 2.951294 14 C 3.921270 4.094059 6.409847 2.842810 5.066816 15 C 1.766452 4.158677 7.874788 3.047374 4.337038 16 C 5.270055 1.361538 3.602454 3.753698 3.520530 17 C 6.310333 3.628835 3.625498 2.763260 3.692016 18 C 2.552559 6.282382 10.028646 4.436437 5.691522 19 C 6.573661 2.343144 2.354173 4.888684 4.563233 20 C 7.452792 4.123817 2.364156 4.155889 4.696610 21 C 6.043866 3.891531 6.169419 4.229978 1.347027 22 C 1.723894 6.040222 10.205559 5.188638 5.935260 23 C 7.538971 3.601509 1.349255 5.014762 5.039401 24 C 3.997950 7.662013 11.190136 5.228117 6.633272 25 C 7.157760 5.454376 6.714470 4.048716 2.101154 26 C 4.723088 8.749516 12.494544 6.593858 7.748203 27 C 4.999936 8.098300 11.140151 4.952695 6.723442 28 C 6.100934 10.027573 13.602953 7.517220 8.763884 29 C 6.319800 9.462805 12.364795 6.121553 7.868747 30 C 6.794754 10.355652 13.551105 7.320351 8.824275 31 C 8.222134 11.748072 14.813802 8.545885 10.058960 32 H 2.777833 2.337569 6.100848 3.316661 4.136335 33 H 3.336503 3.898424 7.469130 2.614714 2.077559 34 H 3.494537 2.318467 6.360188 3.368789 2.063774 35 H 4.399872 4.957182 6.961754 2.559143 5.235991 36 H 4.789091 3.900833 5.475190 3.133725 5.219709 37 H 3.803819 4.596849 7.096081 3.870688 5.975621 38 H 5.272856 4.631058 6.426159 0.978400 2.457022 39 H 6.527056 4.507278 4.507538 2.343979 3.879265 40 H 6.968355 2.577451 2.617565 5.860236 5.266642 41 H 8.409063 5.207400 2.604801 4.775306 5.486975 42 H 5.952721 3.520252 6.183513 4.903521 2.135518 43 H 2.455653 6.854492 11.166268 6.236363 6.769755 44 H 8.089727 6.457728 7.224891 4.645755 3.142787 45 H 4.451946 8.718846 12.727485 7.086960 7.985491 46 H 4.934412 7.488615 10.224967 4.035183 6.087938 47 H 6.797116 10.879865 14.592187 8.552252 9.659638 48 H 7.142875 9.942563 12.487293 6.276404 8.179383 6 7 8 9 10 6 N 0.000000 7 N 5.101341 0.000000 8 N 6.975068 2.262440 0.000000 9 N 7.636467 10.689342 12.666966 0.000000 10 C 3.249766 3.008343 4.536126 10.423359 0.000000 11 C 2.506959 4.489789 5.987174 10.085038 1.572228 12 C 3.594008 2.448684 3.626179 10.459441 1.555469 13 C 4.698913 3.474848 4.471528 11.875742 1.542526 14 C 3.052700 5.432876 7.086062 10.151991 2.572100 15 C 1.300018 4.923106 6.533917 8.898607 2.579054 16 C 5.544663 4.370983 4.767719 12.973144 2.584764 17 C 5.536475 3.757100 4.790459 12.280670 2.561114 18 C 1.385124 6.021747 7.786274 6.883041 4.476088 19 C 6.879799 5.300484 5.331767 14.276476 3.879304 20 C 6.874012 4.792042 5.348439 13.639973 3.858984 21 C 6.070715 2.209495 1.328074 12.275871 3.633213 22 C 2.321375 6.534384 8.006444 7.792673 4.860400 23 C 7.429749 5.449911 5.579730 14.555861 4.346149 24 C 2.464449 6.721006 8.614806 5.408937 5.583183 25 C 6.411287 1.326981 1.359066 11.710752 4.165217 26 C 3.758693 7.884917 9.662456 4.843259 6.870394 27 C 2.843807 6.537050 8.613399 4.844128 5.649793 28 C 4.896246 8.738848 10.580895 3.518763 7.971276 29 C 4.232057 7.539539 9.628369 3.519036 6.942267 30 C 5.092854 8.590384 10.571515 2.595953 8.009649 31 C 6.490310 9.718165 11.702240 1.164493 9.328509 32 H 3.335616 5.005945 6.148934 10.970469 2.149313 33 H 2.966889 2.749234 4.169540 9.484968 2.168106 34 H 4.085517 3.319472 3.931724 11.152325 2.198917 35 H 2.834865 5.341113 7.231975 9.378996 2.853458 36 H 4.090505 5.570110 7.054960 11.121997 2.787628 37 H 3.281518 6.433137 8.042079 10.193314 3.518982 38 H 3.805180 1.944329 4.082392 9.748143 1.947732 39 H 5.318938 3.593353 5.007775 11.589243 2.725886 40 H 7.606459 6.136544 5.891148 15.110578 4.740159 41 H 7.619195 5.362990 5.929050 14.056126 4.728901 42 H 6.425996 3.239006 2.155234 12.889372 4.038667 43 H 3.364635 7.402682 8.758753 7.761498 5.882713 44 H 7.113737 2.106050 2.154521 11.860670 5.001759 45 H 4.121740 8.288160 9.906193 5.643002 7.159289 46 H 2.464426 5.816523 7.978289 5.660450 4.876493 47 H 5.861635 9.677420 11.439261 3.502119 8.946692 48 H 4.859216 7.683073 9.834204 3.502684 7.268787 11 12 13 14 15 11 C 0.000000 12 C 2.561629 0.000000 13 C 2.542985 2.545066 0.000000 14 C 1.539896 3.930629 3.090417 0.000000 15 C 1.512678 2.933996 3.901287 2.499260 0.000000 16 C 3.171586 3.120348 1.398557 3.831280 4.512452 17 C 3.595474 3.656084 1.400564 3.660193 4.953198 18 C 3.694939 4.487064 5.952245 4.305149 2.232441 19 C 4.455756 4.424705 2.458297 4.853868 5.853040 20 C 4.771022 4.823773 2.447796 4.713476 6.206770 21 C 4.946032 2.546793 3.675447 6.175826 5.474993 22 C 3.934210 4.642349 6.243923 4.770225 2.452319 23 C 5.093889 5.107535 2.803677 5.201080 6.559821 24 C 4.962668 5.601741 7.088199 5.365011 3.598146 25 C 5.687580 3.498760 4.298567 6.632348 6.185606 26 C 6.197909 6.732948 8.383782 6.649075 4.749558 27 C 5.245070 5.861279 7.107375 5.410775 4.137944 28 C 7.392061 7.861324 9.489640 7.728572 5.999399 29 C 6.610321 7.126165 8.378274 6.688152 5.526346 30 C 7.576700 8.040486 9.494631 7.752547 6.331638 31 C 8.953647 9.362645 10.795361 9.062207 7.744712 32 H 1.093025 2.828477 2.647659 2.153547 2.110593 33 H 2.802564 1.091792 3.480857 4.169097 2.592996 34 H 2.786130 1.089040 2.835014 4.261515 3.162665 35 H 2.176606 4.217882 3.561232 1.090702 2.764425 36 H 2.180663 4.265762 2.718124 1.092621 3.454347 37 H 2.170653 4.724992 4.031861 1.093240 2.722762 38 H 3.239480 2.427656 2.752844 3.809388 3.776303 39 H 3.790996 3.890241 2.135169 3.684031 4.987602 40 H 5.161879 5.107982 3.433495 5.623706 6.488154 41 H 5.656338 5.730210 3.432540 5.424067 7.066309 42 H 5.137682 2.884445 3.975233 6.451713 5.662732 43 H 4.967907 5.528022 7.248554 5.805879 3.511761 44 H 6.536387 4.482754 5.100543 7.351475 7.021552 45 H 6.385573 6.903261 8.649404 6.957980 4.881144 46 H 4.593906 5.274380 6.268351 4.647496 3.731603 47 H 8.330739 8.757231 10.470499 8.704655 6.895200 48 H 7.070929 7.559659 8.627034 7.013377 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680771 6.871029 0.000000 19 C 1.387745 2.791072 8.042469 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349229 6.861289 4.598459 5.043231 22 C 6.704263 7.352473 1.374921 8.056541 8.617546 23 C 2.371190 2.391559 8.696427 1.389574 1.388639 24 C 7.955853 7.851898 1.474286 9.310726 9.222835 25 C 4.978015 4.408632 7.281903 5.662798 5.154023 26 C 9.169224 9.211035 2.517350 10.538364 10.579038 27 C 8.161609 7.638474 2.491409 9.467775 9.012929 28 C 10.367331 10.208174 3.789829 11.729568 11.589787 29 C 9.484126 8.808516 3.773565 10.773861 10.173522 30 C 10.516442 10.035313 4.287112 11.844464 11.413315 31 C 11.863770 11.254781 5.718556 13.177772 12.623668 32 H 2.750835 3.875547 4.322194 3.984596 4.844299 33 H 4.150745 4.513165 3.658411 5.485827 5.770677 34 H 2.899341 4.129751 4.834875 4.175143 5.123650 35 H 4.565940 3.870103 4.130781 5.587028 5.018578 36 H 3.364297 3.039641 5.372620 4.150142 3.879130 37 H 4.545048 4.663342 4.312756 5.510108 5.607823 38 H 4.046108 2.921297 4.972879 5.106128 4.246254 39 H 3.357201 1.083064 6.672771 3.874097 2.149160 40 H 2.155457 3.874010 8.687783 1.082999 3.416582 41 H 3.846336 2.168146 8.978524 3.405833 1.083819 42 H 3.757294 4.831622 7.138567 4.449509 5.403038 43 H 7.626209 8.394171 2.219615 8.966799 9.645500 44 H 5.868324 4.968242 7.983490 6.453396 5.624252 45 H 9.290578 9.600173 2.749767 10.661818 10.942232 46 H 7.405520 6.685231 2.681126 8.666820 8.047665 47 H 11.295345 11.235342 4.663577 12.666279 12.615778 48 H 9.823468 8.890762 4.640229 11.059214 10.223269 21 22 23 24 25 21 C 0.000000 22 C 6.943365 0.000000 23 C 5.129777 8.900015 0.000000 24 C 7.838224 2.544370 9.852538 0.000000 25 C 2.099197 7.726630 5.714555 7.954341 0.000000 26 C 8.876024 3.033874 11.155527 1.407326 9.063153 27 C 8.000940 3.787492 9.818217 1.406719 7.761324 28 C 9.906653 4.420307 12.263358 2.432158 9.877618 29 C 9.127862 4.971497 11.055243 2.432743 8.693118 30 C 10.027602 5.233404 12.225394 2.812984 9.714943 31 C 11.248878 6.641130 13.498454 4.244444 10.783947 32 H 4.989912 4.226922 4.861207 5.705581 6.084153 33 H 3.204490 3.880127 6.150102 4.678604 3.884423 34 H 2.655016 4.679360 5.114029 6.091532 4.152819 35 H 6.455625 4.891403 5.748394 4.940928 6.582735 36 H 6.208036 5.794521 4.341416 6.430622 6.653069 37 H 7.054617 4.629023 5.957244 5.383794 7.647078 38 H 3.702241 5.725646 5.152484 5.656096 3.169621 39 H 4.720165 7.344013 3.376334 7.484910 4.334009 40 H 5.113083 8.550807 2.165304 10.020287 6.412710 41 H 5.821059 9.491555 2.147122 9.899201 5.615865 42 H 1.080712 7.014829 5.213909 8.232073 3.158054 43 H 7.691054 1.079840 9.873219 2.951861 8.542351 44 H 3.144069 8.542305 6.316861 8.513477 1.081194 45 H 9.029070 2.735622 11.396921 2.167917 9.443315 46 H 7.407672 4.055267 8.918970 2.150473 7.063962 47 H 10.753273 5.077790 13.250790 3.414148 10.783803 48 H 9.451842 5.912819 11.208940 3.415002 8.790735 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431741 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831092 6.161165 8.101641 7.543418 8.420620 33 H 5.753383 4.996253 6.856481 6.232587 7.070266 34 H 7.117421 6.552951 8.336069 7.858240 8.671068 35 H 6.285631 4.731385 7.230710 5.922918 7.081789 36 H 7.731029 6.403163 8.795894 7.649528 8.767240 37 H 6.553280 5.577748 7.656595 6.836567 7.786964 38 H 6.978592 5.312923 7.832427 6.385983 7.580418 39 H 8.873571 7.092396 9.763121 8.169959 9.456316 40 H 11.188945 10.286167 12.429105 11.619796 12.634205 41 H 11.280972 9.559371 12.219597 10.642986 11.935764 42 H 9.202474 8.555262 10.313714 9.738747 10.565099 43 H 2.923119 4.331284 4.262450 5.333445 5.311674 44 H 9.619144 8.170724 10.320254 8.979171 10.031729 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398072 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878637 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388428 3.254111 0.000000 34 H 10.032128 2.624873 1.777956 0.000000 35 H 8.326768 3.063759 4.292570 4.775862 0.000000 36 H 10.050960 2.499864 4.737023 4.549365 1.775349 37 H 9.100931 2.477808 4.869331 4.902250 1.773626 38 H 8.746941 4.050809 2.622735 3.475656 3.514519 39 H 10.606918 4.337822 4.556491 4.591400 3.577354 40 H 13.994352 4.506904 6.160136 4.655484 6.452819 41 H 13.083747 5.824356 6.625315 6.122599 5.582461 42 H 11.832827 4.954396 3.585676 2.555285 6.887872 43 H 6.648885 5.159655 4.729078 5.470139 5.943538 44 H 11.002191 7.017001 4.781234 5.205413 7.182505 45 H 4.589102 6.864598 5.939190 7.127674 6.753636 46 H 4.603572 5.596185 4.531050 6.060420 3.866459 47 H 2.682162 8.978482 7.733218 9.167183 8.252305 48 H 2.681942 8.070499 6.731833 8.385190 6.132856 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017898 4.842630 0.000000 39 H 3.204860 4.743393 2.432502 0.000000 40 H 4.946908 6.149113 6.084101 4.957009 0.000000 41 H 4.553045 6.318488 4.793081 2.499084 4.304680 42 H 6.468373 7.230133 4.530912 5.380119 4.748296 43 H 6.824779 5.582161 6.726594 8.406963 9.393130 44 H 7.344240 8.397218 3.696230 4.729308 7.238572 45 H 8.043274 6.772193 7.496593 9.374223 11.223485 46 H 5.570082 4.956592 4.420755 6.082756 9.537888 47 H 9.782830 8.574468 8.855671 10.817131 13.327635 48 H 7.892421 7.243120 6.477473 8.146179 11.963288 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538367 7.691153 0.000000 44 H 5.901022 4.174064 9.359487 0.000000 45 H 11.715439 9.233492 2.257625 10.081390 0.000000 46 H 8.546928 8.024556 4.805782 7.450067 4.302904 47 H 13.267626 11.113194 4.708524 11.232327 2.452908 48 H 10.589094 10.151238 6.355251 8.958942 4.963608 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478300 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620751 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2354152839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000001 0.000004 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000786 -0.000003174 -0.000002329 2 9 0.000000554 -0.000002877 -0.000000603 3 9 -0.000000161 0.000000864 -0.000000243 4 8 -0.000000111 0.000001575 0.000000987 5 7 -0.000000052 -0.000000745 0.000003214 6 7 0.000000126 -0.000000080 -0.000001476 7 7 -0.000001086 0.000000347 0.000004274 8 7 -0.000000371 -0.000001799 0.000005877 9 7 -0.000000609 0.000003488 0.000000094 10 6 -0.000000533 -0.000000007 -0.000000151 11 6 0.000000639 -0.000000790 -0.000002109 12 6 0.000000009 -0.000001793 0.000001405 13 6 0.000000282 0.000000243 0.000000338 14 6 0.000000071 0.000001497 -0.000002808 15 6 0.000000182 -0.000001199 -0.000001897 16 6 0.000000465 -0.000001152 -0.000000758 17 6 -0.000000228 0.000001888 0.000000394 18 6 0.000000529 -0.000001027 -0.000001659 19 6 -0.000000293 -0.000001055 -0.000000856 20 6 -0.000000256 0.000002063 0.000000242 21 6 -0.000000382 -0.000002585 0.000004429 22 6 0.000000545 -0.000002807 -0.000002149 23 6 0.000000063 0.000000460 0.000000241 24 6 -0.000000028 -0.000000158 -0.000001436 25 6 0.000000017 0.000000155 0.000004944 26 6 0.000000263 -0.000000870 -0.000001539 27 6 -0.000000157 0.000001539 -0.000000278 28 6 0.000000162 0.000000114 -0.000001460 29 6 -0.000000294 0.000002648 -0.000000493 30 6 -0.000000220 0.000001706 -0.000000304 31 6 0.000000117 0.000002663 -0.000000491 32 1 0.000000371 -0.000001729 -0.000002251 33 1 0.000000066 -0.000001623 0.000001504 34 1 0.000000212 -0.000002828 0.000001078 35 1 0.000000005 0.000002150 -0.000002711 36 1 0.000000137 0.000001490 -0.000003244 37 1 0.000000482 0.000000653 -0.000004524 38 1 -0.000000508 0.000001591 0.000001903 39 1 -0.000000571 0.000002925 0.000000610 40 1 0.000000445 -0.000002163 -0.000000813 41 1 -0.000000408 0.000003351 0.000000618 42 1 0.000000059 -0.000003650 0.000003915 43 1 0.000000640 -0.000003783 -0.000002242 44 1 -0.000000937 0.000001156 0.000006642 45 1 0.000000509 -0.000002308 -0.000001928 46 1 -0.000000298 0.000002347 -0.000000679 47 1 0.000000226 -0.000000678 -0.000001332 48 1 -0.000000462 0.000003969 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001819 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 0.000000104 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 19 20 21 22 DE= -3.22D-10 DEPred=-2.93D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.59D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00051 0.00240 0.00327 0.00428 0.00524 Eigenvalues --- 0.00724 0.00963 0.01365 0.01403 0.01462 Eigenvalues --- 0.01698 0.01740 0.01854 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02109 0.02117 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02247 0.02399 Eigenvalues --- 0.02443 0.02500 0.02898 0.03740 0.03954 Eigenvalues --- 0.04775 0.04888 0.05307 0.05507 0.05572 Eigenvalues --- 0.05622 0.05694 0.05810 0.06117 0.06929 Eigenvalues --- 0.07943 0.08209 0.08285 0.09411 0.12635 Eigenvalues --- 0.14544 0.15466 0.15560 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16018 0.16070 0.16120 0.16178 0.17218 Eigenvalues --- 0.17817 0.19001 0.19590 0.20453 0.21978 Eigenvalues --- 0.22389 0.22719 0.23019 0.23782 0.23994 Eigenvalues --- 0.24129 0.24319 0.24797 0.24988 0.25009 Eigenvalues --- 0.25087 0.25526 0.25737 0.25826 0.26288 Eigenvalues --- 0.26814 0.27389 0.28519 0.28734 0.30233 Eigenvalues --- 0.30988 0.31743 0.33405 0.34177 0.34439 Eigenvalues --- 0.34538 0.34653 0.34678 0.34823 0.35106 Eigenvalues --- 0.35310 0.35435 0.35455 0.35531 0.35557 Eigenvalues --- 0.35629 0.35651 0.35725 0.35910 0.36078 Eigenvalues --- 0.36448 0.40751 0.41054 0.41165 0.41232 Eigenvalues --- 0.41959 0.42504 0.43972 0.44287 0.45186 Eigenvalues --- 0.45645 0.46149 0.46468 0.46948 0.47092 Eigenvalues --- 0.47476 0.48025 0.48413 0.49311 0.50505 Eigenvalues --- 0.51240 0.52903 0.53713 0.54619 0.60026 Eigenvalues --- 0.62997 0.63395 1.25762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.20918127D-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= 5.13447749D-04 Quartic linear search produced a step of -0.04635. Iteration 1 RMS(Cart)= 0.00014055 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 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87562 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90410 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91034 -0.00000 -0.00000 0.00000 0.00000 1.91034 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91836 0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 -0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 A44 2.09025 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 0.00000 -0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 -0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 -0.00000 -0.00001 -0.00001 2.10398 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13032 -0.00000 -0.00000 -0.00000 -0.00000 2.13032 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 -0.00000 -0.00000 0.00000 0.00000 2.08907 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12315 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 -0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A73 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 0.00000 -0.00000 0.00000 0.00000 2.09268 A76 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A77 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09862 A80 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A81 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 0.00000 -0.00000 0.00000 -0.00000 2.09636 A83 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14146 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00001 -0.00001 0.00671 D2 3.11227 0.00000 0.00000 0.00001 0.00001 3.11228 D3 -0.00335 -0.00000 -0.00000 0.00001 0.00001 -0.00334 D4 3.13674 -0.00000 -0.00000 0.00002 0.00002 3.13676 D5 -2.79925 -0.00000 -0.00000 0.00001 0.00000 -2.79925 D6 -0.72171 -0.00000 -0.00000 0.00000 0.00000 -0.72171 D7 1.40256 -0.00000 -0.00000 0.00000 0.00000 1.40256 D8 3.12279 0.00000 0.00000 -0.00001 -0.00001 3.12278 D9 -0.00223 0.00000 -0.00000 0.00001 0.00001 -0.00222 D10 -0.98756 0.00000 0.00000 -0.00001 -0.00000 -0.98756 D11 1.10363 0.00000 0.00000 -0.00001 -0.00001 1.10362 D12 -3.12402 0.00000 0.00000 -0.00001 -0.00001 -3.12403 D13 2.13350 0.00000 0.00000 -0.00003 -0.00003 2.13348 D14 -2.05850 -0.00000 0.00000 -0.00004 -0.00003 -2.05853 D15 -0.00296 -0.00000 0.00000 -0.00004 -0.00003 -0.00299 D16 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00255 D17 -3.13812 -0.00000 0.00000 0.00000 0.00000 -3.13812 D18 -3.12538 -0.00000 -0.00000 0.00002 0.00002 -3.12537 D19 0.02223 0.00000 -0.00000 0.00002 0.00002 0.02225 D20 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00809 D21 -3.11143 -0.00000 -0.00000 -0.00001 -0.00001 -3.11145 D22 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13484 -0.00000 0.00000 -0.00001 -0.00001 -3.13485 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D26 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00600 D27 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 0.00000 -0.00001 -0.00001 -0.92762 D31 1.24895 -0.00000 0.00000 -0.00001 -0.00001 1.24895 D32 -2.98725 -0.00000 0.00000 -0.00001 -0.00001 -2.98726 D33 -2.99528 0.00000 0.00000 -0.00001 -0.00001 -2.99528 D34 -0.81872 0.00000 0.00000 -0.00001 -0.00001 -0.81872 D35 1.22827 0.00000 0.00000 -0.00001 -0.00001 1.22826 D36 1.16668 -0.00000 -0.00000 -0.00001 -0.00001 1.16667 D37 -2.93995 0.00000 -0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89297 -0.00000 -0.00000 -0.00001 -0.00001 -0.89297 D39 1.14740 0.00000 0.00000 0.00000 0.00000 1.14740 D40 -0.93904 0.00000 0.00000 0.00001 0.00001 -0.93904 D41 -3.03923 0.00000 0.00000 0.00001 0.00001 -3.03922 D42 -3.08887 -0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 -0.00000 0.00000 -0.00000 0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 -0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10261 0.00000 0.00000 -0.00000 -0.00000 -3.10262 D49 0.04335 0.00000 0.00000 -0.00000 -0.00000 0.04334 D50 1.12338 -0.00000 0.00000 -0.00001 -0.00001 1.12337 D51 -2.01385 -0.00000 0.00000 -0.00000 -0.00000 -2.01385 D52 -0.99256 -0.00000 0.00000 -0.00001 -0.00001 -0.99257 D53 2.15340 -0.00000 0.00000 -0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 0.00000 -0.00001 -0.00001 1.12846 D55 -0.97683 -0.00000 0.00000 -0.00001 -0.00001 -0.97684 D56 -3.06315 -0.00000 0.00000 -0.00001 -0.00001 -3.06316 D57 -1.08207 0.00000 0.00000 -0.00001 -0.00001 -1.08208 D58 3.09582 0.00000 0.00000 -0.00001 -0.00001 3.09581 D59 1.00950 0.00000 0.00000 -0.00001 -0.00001 1.00949 D60 -3.12117 -0.00000 0.00000 -0.00001 -0.00001 -3.12118 D61 1.05672 -0.00000 0.00000 -0.00001 -0.00001 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00001 -0.00001 -1.02961 D63 1.96121 -0.00000 -0.00000 -0.00004 -0.00005 1.96116 D64 -1.22123 -0.00000 -0.00000 -0.00002 -0.00003 -1.22125 D65 -2.13081 -0.00000 -0.00000 -0.00004 -0.00004 -2.13086 D66 0.96994 -0.00000 -0.00000 -0.00002 -0.00003 0.96992 D67 -0.07565 -0.00000 -0.00000 -0.00004 -0.00004 -0.07569 D68 3.02510 -0.00000 -0.00000 -0.00002 -0.00002 3.02508 D69 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D70 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D71 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 0.00000 -0.00000 0.00000 0.00000 -0.00473 D73 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00764 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 -0.00000 -0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00184 D80 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D86 -3.14026 0.00000 -0.00000 -0.00002 -0.00002 -3.14028 D87 3.13994 0.00000 0.00000 0.00001 0.00001 3.13994 D88 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 D89 -3.09226 -0.00000 -0.00000 -0.00020 -0.00020 -3.09247 D90 0.04986 -0.00000 -0.00000 -0.00020 -0.00021 0.04965 D91 0.05070 -0.00000 -0.00000 -0.00021 -0.00022 0.05049 D92 -3.09036 -0.00000 -0.00000 -0.00022 -0.00022 -3.09058 D93 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 -0.00000 -0.00001 -0.00001 -3.13922 D102 0.00601 -0.00000 -0.00000 -0.00003 -0.00003 0.00598 D103 0.00186 -0.00000 -0.00000 -0.00001 -0.00001 0.00185 D104 -3.13611 -0.00000 -0.00000 -0.00002 -0.00003 -3.13613 D105 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D106 -0.00031 -0.00000 0.00000 0.00001 0.00001 -0.00030 D107 -0.00138 0.00000 0.00000 0.00001 0.00001 -0.00137 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 -0.00000 0.00000 0.00002 0.00002 3.13695 D112 -0.00289 0.00000 0.00000 0.00001 0.00001 -0.00288 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00001 -0.00001 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00001 0.00001 3.13967 D120 -0.00152 0.00000 0.00000 0.00001 0.00001 -0.00151 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000937 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-7.991425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.779827 2.571916 2 9 0 -3.577689 -1.139228 1.743105 3 9 0 -7.049519 -1.127838 -1.420465 4 8 0 -0.882471 0.274178 -1.279904 5 7 0 -2.122115 2.064584 0.712194 6 7 0 1.551498 -1.020741 0.240363 7 7 0 -1.799226 2.770898 -0.407701 8 7 0 -3.447474 3.818488 0.734433 9 7 0 8.667870 0.997751 -1.656629 10 6 0 -1.573646 -0.217554 -0.146181 11 6 0 -0.893209 -1.575614 0.259505 12 6 0 -1.443054 0.809664 1.014532 13 6 0 -3.058494 -0.466906 -0.481489 14 6 0 -0.817706 -2.546676 -0.933229 15 6 0 0.479824 -1.401668 0.870011 16 6 0 -3.987529 -0.910858 0.464956 17 6 0 -3.547704 -0.259405 -1.777328 18 6 0 2.665977 -0.992372 1.062374 19 6 0 -5.327031 -1.140550 0.184218 20 6 0 -4.884657 -0.475800 -2.111445 21 6 0 -3.105029 2.705758 1.373450 22 6 0 2.426219 -1.373336 2.361523 23 6 0 -5.752035 -0.912969 -1.119045 24 6 0 3.961030 -0.571658 0.497257 25 6 0 -2.625286 3.807672 -0.347672 26 6 0 5.140630 -0.577422 1.264771 27 6 0 4.032682 -0.150597 -0.843053 28 6 0 6.350588 -0.175439 0.717298 29 6 0 5.237906 0.253355 -1.402002 30 6 0 6.408406 0.244286 -0.624114 31 6 0 7.654307 0.659634 -1.193584 32 1 0 -1.532783 -2.017354 1.027954 33 1 0 -0.384587 1.023900 1.175033 34 1 0 -1.874193 0.421585 1.936227 35 1 0 -0.168694 -2.145057 -1.712406 36 1 0 -1.810737 -2.717964 -1.355569 37 1 0 -0.414600 -3.508369 -0.604860 38 1 0 -1.072607 1.231555 -1.347307 39 1 0 -2.850945 0.073882 -2.536587 40 1 0 -6.007273 -1.482884 0.954260 41 1 0 -5.250597 -0.311664 -3.118327 42 1 0 -3.526846 2.336716 2.297472 43 1 0 3.115721 -1.435929 3.190210 44 1 0 -2.626775 4.576591 -1.107766 45 1 0 5.120069 -0.901196 2.299451 46 1 0 3.128023 -0.143855 -1.438619 47 1 0 7.251986 -0.185450 1.319972 48 1 0 5.279173 0.576500 -2.436422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466463 0.000000 3 F 8.798772 4.697010 0.000000 4 O 4.665510 4.289581 6.325969 0.000000 5 N 5.154500 3.666863 6.246527 2.951394 0.000000 6 N 2.575304 5.346104 8.760554 3.148370 4.820507 7 N 6.013183 4.803955 6.617508 2.799070 1.362829 8 N 7.242629 5.060961 6.487253 4.816527 2.198466 9 N 9.384218 12.887148 15.862226 9.585119 11.098344 10 C 3.910789 2.904320 5.695402 1.415928 2.499156 11 C 2.852358 3.098053 6.397105 2.406580 3.868615 12 C 3.742042 2.980883 6.412142 2.421866 1.458546 13 C 5.065573 2.381260 4.152925 2.433464 2.951292 14 C 3.921291 4.094042 6.409835 2.842814 5.066815 15 C 1.766452 4.158675 7.874786 3.047366 4.337037 16 C 5.270039 1.361538 3.602454 3.753696 3.520532 17 C 6.310318 3.628834 3.625498 2.763260 3.692011 18 C 2.552560 6.282383 10.028644 4.436429 5.691524 19 C 6.573650 2.343145 2.354173 4.888683 4.563236 20 C 7.452780 4.123816 2.364156 4.155889 4.696607 21 C 6.043817 3.891526 6.169394 4.229969 1.347027 22 C 1.723893 6.040211 10.205553 5.188615 5.935227 23 C 7.538961 3.601510 1.349255 5.014762 5.039402 24 C 3.997950 7.662020 11.190137 5.228120 6.633296 25 C 7.157706 5.454378 6.714461 4.048708 2.101155 26 C 4.723087 8.749487 12.494526 6.593811 7.748097 27 C 4.999938 8.098354 11.140178 4.952777 6.723641 28 C 6.100935 10.027555 13.602939 7.517188 8.763814 29 C 6.319802 9.462859 12.364822 6.121630 7.868944 30 C 6.794756 10.355672 13.551112 7.320372 8.824341 31 C 8.222137 11.748096 14.813812 8.545911 10.059041 32 H 2.777835 2.337559 6.100849 3.316661 4.136331 33 H 3.336447 3.898426 7.469130 2.614707 2.077558 34 H 3.494486 2.318476 6.360196 3.368790 2.063775 35 H 4.399897 4.957166 6.961732 2.559147 5.235992 36 H 4.789106 3.900808 5.475175 3.133738 5.219709 37 H 3.803857 4.596836 7.096075 3.870691 5.975620 38 H 5.272816 4.631058 6.426162 0.978400 2.457020 39 H 6.527044 4.507279 4.507536 2.343984 3.879261 40 H 6.968345 2.577452 2.617566 5.860235 5.266647 41 H 8.409051 5.207399 2.604802 4.775305 5.486970 42 H 5.952674 3.520241 6.183479 4.903510 2.135517 43 H 2.455649 6.854479 11.166259 6.236340 6.769718 44 H 8.089673 6.457731 7.224884 4.645749 3.142788 45 H 4.451947 8.718783 12.727451 7.086874 7.985266 46 H 4.934416 7.488706 10.225014 4.035345 6.088280 47 H 6.797115 10.879825 14.592160 8.552193 9.659494 48 H 7.142878 9.942644 12.487337 6.276527 8.179685 6 7 8 9 10 6 N 0.000000 7 N 5.101359 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636468 10.689433 12.667095 0.000000 10 C 3.249777 3.008343 4.536116 10.423391 0.000000 11 C 2.506959 4.489789 5.987167 10.085039 1.572229 12 C 3.594031 2.448683 3.626180 10.459506 1.555469 13 C 4.698918 3.474849 4.471507 11.875765 1.542524 14 C 3.052691 5.432878 7.086049 10.151966 2.572100 15 C 1.300019 4.923101 6.533918 8.898608 2.579052 16 C 5.544668 4.370987 4.767703 12.973166 2.584762 17 C 5.536477 3.757099 4.790428 12.280687 2.561113 18 C 1.385125 6.021742 7.786284 6.883043 4.476087 19 C 6.879802 5.300491 5.331747 14.276495 3.879302 20 C 6.874013 4.792042 5.348404 13.639985 3.858982 21 C 6.070743 2.209494 1.328074 12.275985 3.633203 22 C 2.321374 6.534345 8.006418 7.792677 4.860384 23 C 7.429751 5.449916 5.579701 14.555875 4.346148 24 C 2.464450 6.721025 8.614845 5.408939 5.583192 25 C 6.411309 1.326980 1.359066 11.710867 4.165212 26 C 3.758698 7.884797 9.662340 4.843260 6.870356 27 C 2.843802 6.537264 8.613642 4.844129 5.649869 28 C 4.896250 8.738764 10.580821 3.518764 7.971252 29 C 4.232054 7.539754 9.628621 3.519037 6.942339 30 C 5.092855 8.590450 10.571610 2.595953 8.009674 31 C 6.490311 9.718247 11.702356 1.164493 9.328538 32 H 3.335616 5.005943 6.148923 10.970469 2.149313 33 H 2.966916 2.749228 4.169548 9.485040 2.168104 34 H 4.085538 3.319472 3.931726 11.152385 2.198921 35 H 2.834864 5.341115 7.231963 9.378977 2.853457 36 H 4.090500 5.570116 7.054943 11.121978 2.787630 37 H 3.281499 6.433137 8.042068 10.193262 3.518982 38 H 3.805189 1.944328 4.082383 9.748192 1.947732 39 H 5.318943 3.593350 5.007744 11.589261 2.725889 40 H 7.606461 6.136551 5.891133 15.110597 4.740156 41 H 7.619192 5.362988 5.929010 14.056133 4.728898 42 H 6.426025 3.239004 2.155235 12.889486 4.038655 43 H 3.364636 7.402639 8.758725 7.761507 5.882696 44 H 7.113757 2.106051 2.154522 11.860791 5.001755 45 H 4.121751 8.287919 9.905932 5.643001 7.159211 46 H 2.464415 5.816904 7.978690 5.660450 4.876630 47 H 5.861640 9.677257 11.439092 3.502120 8.946643 48 H 4.859209 7.683413 9.834591 3.502685 7.268896 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542984 2.545065 0.000000 14 C 1.539895 3.930629 3.090411 0.000000 15 C 1.512677 2.933996 3.901285 2.499260 0.000000 16 C 3.171582 3.120350 1.398556 3.831266 4.512450 17 C 3.595475 3.656083 1.400565 3.660191 4.953196 18 C 3.694939 4.487066 5.952243 4.305153 2.232441 19 C 4.455753 4.424707 2.458297 4.853853 5.853038 20 C 4.771022 4.823772 2.447796 4.713471 6.206767 21 C 4.946026 2.546793 3.675427 6.175814 5.474994 22 C 3.934208 4.642321 6.243910 4.770237 2.452318 23 C 5.093887 5.107536 2.803678 5.201070 6.559819 24 C 4.962669 5.601762 7.088203 5.365007 3.598146 25 C 5.687577 3.498761 4.298557 6.632342 6.185603 26 C 6.197916 6.732869 8.383750 6.649130 4.749561 27 C 5.245065 5.861433 7.107429 5.410692 4.137942 28 C 7.392067 7.861274 9.489619 7.728612 5.999403 29 C 6.610317 7.126313 8.378327 6.688075 5.526345 30 C 7.576701 8.040537 9.494647 7.752530 6.331640 31 C 8.953649 9.362706 10.795382 9.062185 7.744714 32 H 1.093025 2.828473 2.647660 2.153546 2.110593 33 H 2.802564 1.091792 3.480854 4.169098 2.592995 34 H 2.786132 1.089040 2.835020 4.261516 3.162667 35 H 2.176608 4.217885 3.561220 1.090702 2.764431 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724992 4.031859 1.093240 2.722761 38 H 3.239480 2.427654 2.752845 3.809392 3.776295 39 H 3.791003 3.890241 2.135171 3.684039 4.987602 40 H 5.161874 5.107984 3.433495 5.623689 6.488152 41 H 5.656338 5.730208 3.432540 5.424063 7.066305 42 H 5.137673 2.884444 3.975208 6.451697 5.662735 43 H 4.967903 5.527992 7.248539 5.805890 3.511759 44 H 6.536384 4.482754 5.100535 7.351471 7.021548 45 H 6.385588 6.903090 8.649343 6.958089 4.881152 46 H 4.593895 5.274647 6.268449 4.647338 3.731599 47 H 8.330747 8.757127 10.470457 8.704725 6.895204 48 H 7.070920 7.559880 8.627117 7.013255 6.154624 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680771 6.871025 0.000000 19 C 1.387746 2.791072 8.042469 0.000000 20 C 2.762599 1.394956 8.206829 2.430567 0.000000 21 C 3.831981 4.349202 6.861301 4.598440 5.043201 22 C 6.704254 7.352461 1.374921 8.056533 8.617535 23 C 2.371190 2.391560 8.696426 1.389573 1.388640 24 C 7.955859 7.851899 1.474285 9.310731 9.222835 25 C 4.978011 4.408615 7.281904 5.662794 5.154006 26 C 9.169197 9.211007 2.517351 10.538342 10.579014 27 C 8.161658 7.638518 2.491408 9.467815 9.012963 28 C 10.367313 10.208153 3.789830 11.729553 11.589768 29 C 9.484175 8.808560 3.773566 10.773901 10.173556 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863791 11.254796 5.718557 13.177789 12.623679 32 H 2.750832 3.875552 4.322195 3.984595 4.844303 33 H 4.150746 4.513160 3.658414 5.485828 5.770673 34 H 2.899350 4.129755 4.834878 4.175152 5.123655 35 H 4.565923 3.870092 4.130792 5.587008 5.018561 36 H 3.364278 3.039646 5.372624 4.150121 3.879128 37 H 4.545040 4.663345 4.312755 5.510099 5.607823 38 H 4.046110 2.921299 4.972870 5.106131 4.246256 39 H 3.357201 1.083064 6.672769 3.874097 2.149158 40 H 2.155458 3.874010 8.687783 1.082999 3.416582 41 H 3.846335 2.168145 8.978518 3.405832 1.083819 42 H 3.757271 4.831592 7.138583 4.449482 5.403003 43 H 7.626197 8.394158 2.219617 8.966789 9.645488 44 H 5.868322 4.968227 7.983488 6.453395 5.624238 45 H 9.290523 9.600121 2.749771 10.661773 10.942189 46 H 7.405605 6.685313 2.681126 8.666888 8.047728 47 H 11.295308 11.235303 4.663577 12.666248 12.615745 48 H 9.823543 8.890832 4.640228 11.059276 10.223325 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129752 8.900006 0.000000 24 C 7.838262 2.544370 9.852540 0.000000 25 C 2.099197 7.726596 5.714545 7.954369 0.000000 26 C 8.875921 3.033871 11.155506 1.407326 9.063028 27 C 8.001160 3.787495 9.818251 1.406719 7.761561 28 C 9.906590 4.420307 12.263343 2.432159 9.877533 29 C 9.128087 4.971502 11.055277 2.432744 8.693363 30 C 10.027689 5.233407 12.225404 2.812986 9.715026 31 C 11.248981 6.641134 13.498467 4.244446 10.784050 32 H 4.989901 4.226921 4.861209 5.705581 6.084147 33 H 3.204499 3.880094 6.150101 4.678629 3.884424 34 H 2.655018 4.679333 5.114037 6.091551 4.152821 35 H 6.455616 4.891423 5.748375 4.940932 6.582729 36 H 6.208019 5.794531 4.341403 6.430621 6.653065 37 H 7.054607 4.629043 5.957239 5.383778 7.647073 38 H 3.702233 5.725615 5.152488 5.656102 3.169615 39 H 4.720140 7.344003 3.376333 7.484913 4.333989 40 H 5.113068 8.550800 2.165304 10.020292 6.412710 41 H 5.821027 9.491544 2.147123 9.899198 5.615845 42 H 1.080712 7.014811 5.213876 8.232114 3.158055 43 H 7.691028 1.079840 9.873209 2.951865 8.542314 44 H 3.144070 8.542268 6.316854 8.513503 1.081194 45 H 9.028833 2.735617 11.396881 2.167919 9.443052 46 H 7.408034 4.055273 8.919030 2.150473 7.064368 47 H 10.753125 5.077788 13.250760 3.414149 10.783625 48 H 9.452180 5.912824 11.208994 3.415002 8.791121 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459369 2.459166 1.431460 32 H 6.831101 6.161157 8.101648 7.543410 8.420620 33 H 5.753287 4.996436 6.856422 6.232758 7.070325 34 H 7.117346 6.553088 8.336022 7.858373 8.671115 35 H 6.285697 4.731300 7.230760 5.922841 7.081778 36 H 7.731081 6.403092 8.795933 7.649461 8.767227 37 H 6.553361 5.577605 7.656650 6.836433 7.786925 38 H 6.978515 5.313059 7.832372 6.386113 7.580453 39 H 8.873544 7.092444 9.763101 8.170006 9.456330 40 H 11.188925 10.286205 12.429091 11.619834 12.634219 41 H 11.280948 9.559398 12.219578 10.643012 11.935767 42 H 9.202381 8.555471 10.313660 9.738962 10.565187 43 H 2.923116 4.331293 4.262451 5.333456 5.311682 44 H 9.619010 8.170969 10.320159 8.979429 10.031813 45 H 1.084351 3.408980 2.131692 3.879128 3.393991 46 H 3.398071 1.083121 3.877357 2.147258 3.402203 47 H 2.148142 3.878635 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388495 3.254107 0.000000 34 H 10.032183 2.624870 1.777956 0.000000 35 H 8.326752 3.063760 4.292575 4.775867 0.000000 36 H 10.050943 2.499859 4.737024 4.549365 1.775348 37 H 9.100884 2.477810 4.869330 4.902252 1.773625 38 H 8.746985 4.050808 2.622726 3.475657 3.514522 39 H 10.606935 4.337831 4.556488 4.591406 3.577350 40 H 13.994370 4.506900 6.160138 4.655493 6.452797 41 H 13.083753 5.824360 6.625309 6.122603 5.582445 42 H 11.832931 4.954381 3.585687 2.555286 6.887859 43 H 6.648894 5.159651 4.729044 5.470108 5.943559 44 H 11.002297 7.016996 4.781233 5.205415 7.182499 45 H 4.589101 6.864617 5.938986 7.127509 6.753754 46 H 4.603572 5.596169 4.531365 6.060650 3.866279 47 H 2.682162 8.978492 7.733097 9.167083 8.252385 48 H 2.681943 8.070485 6.732084 8.385386 6.132725 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017911 4.842632 0.000000 39 H 3.204878 4.743402 2.432505 0.000000 40 H 4.946883 6.149101 6.084104 4.957009 0.000000 41 H 4.553047 6.318490 4.793082 2.499080 4.304681 42 H 6.468349 7.230120 4.530903 5.380092 4.748272 43 H 6.824787 5.582180 6.726561 8.406952 9.393121 44 H 7.344239 8.397214 3.696225 4.729288 7.238574 45 H 8.043376 6.772365 7.496447 9.374172 11.223442 46 H 5.569945 4.956338 4.421017 6.082845 9.537951 47 H 9.782898 8.574573 8.855571 10.817094 13.327604 48 H 7.892310 7.242915 6.477683 8.146255 11.963346 41 42 43 44 45 41 H 0.000000 42 H 6.270256 0.000000 43 H 10.538354 7.691134 0.000000 44 H 5.901002 4.174065 9.359447 0.000000 45 H 11.715400 9.233267 2.257609 10.081115 0.000000 46 H 8.546980 8.024893 4.805795 7.450488 4.302904 47 H 13.267593 11.113058 4.708521 11.232136 2.452905 48 H 10.589140 10.151556 6.355264 8.959356 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690351 0.0620746 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2355169501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 -0.000003 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3601 805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 5 cycles NFock= 5 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 0.000000667 -0.000003754 -0.000002808 2 9 0.000000267 -0.000002818 -0.000000754 3 9 -0.000000256 0.000000844 -0.000000234 4 8 0.000000133 0.000001205 0.000000559 5 7 -0.000001088 -0.000000894 0.000003064 6 7 -0.000000028 -0.000000740 -0.000001055 7 7 0.000000029 0.000000696 0.000003565 8 7 0.000000064 -0.000002142 0.000005787 9 7 -0.000000757 0.000003384 0.000000218 10 6 -0.000000143 -0.000000063 0.000000394 11 6 0.000000253 -0.000000493 -0.000002042 12 6 0.000000475 -0.000001563 0.000001339 13 6 -0.000000219 0.000000268 -0.000000624 14 6 0.000000203 0.000000941 -0.000003381 15 6 0.000000399 -0.000000313 -0.000001620 16 6 0.000000200 -0.000001382 -0.000000157 17 6 -0.000000300 0.000001883 0.000000420 18 6 0.000000199 -0.000001087 -0.000001608 19 6 0.000000060 -0.000000992 -0.000000517 20 6 -0.000000504 0.000001933 0.000000424 21 6 -0.000000137 -0.000002131 0.000004724 22 6 0.000000685 -0.000002461 -0.000001747 23 6 0.000000334 0.000000641 -0.000000214 24 6 0.000000424 -0.000000271 -0.000001302 25 6 -0.000000861 -0.000000117 0.000005783 26 6 0.000000613 -0.000000762 -0.000001639 27 6 -0.000000221 0.000001814 -0.000001204 28 6 -0.000000351 -0.000000220 -0.000001119 29 6 -0.000000153 0.000002568 0.000000055 30 6 -0.000000080 0.000001820 -0.000000747 31 6 -0.000000114 0.000002749 -0.000000553 32 1 0.000000652 -0.000001762 -0.000002253 33 1 -0.000000006 -0.000001486 0.000001702 34 1 0.000000045 -0.000002859 0.000000831 35 1 -0.000000022 0.000002275 -0.000002547 36 1 0.000000225 0.000001500 -0.000003164 37 1 0.000000358 0.000000716 -0.000004498 38 1 -0.000000605 0.000001831 0.000001921 39 1 -0.000000323 0.000002928 0.000000854 40 1 0.000000409 -0.000002194 -0.000000783 41 1 -0.000000559 0.000003344 0.000000571 42 1 -0.000000106 -0.000003531 0.000003843 43 1 0.000000950 -0.000003686 -0.000002380 44 1 -0.000000859 0.000001015 0.000006600 45 1 0.000000423 -0.000002382 -0.000001799 46 1 -0.000000156 0.000002387 -0.000000535 47 1 0.000000312 -0.000000687 -0.000001265 48 1 -0.000000532 0.000004047 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006600 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000147 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 19 20 21 23 DE= 1.65D-10 DEPred=-7.99D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 4.44D-04 DXMaxT set to 1.87D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00045 0.00240 0.00315 0.00368 0.00516 Eigenvalues --- 0.00725 0.00961 0.01368 0.01414 0.01465 Eigenvalues --- 0.01728 0.01741 0.01857 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02129 Eigenvalues --- 0.02131 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02248 0.02398 Eigenvalues --- 0.02443 0.02507 0.02914 0.03757 0.03953 Eigenvalues --- 0.04796 0.04896 0.05301 0.05506 0.05547 Eigenvalues --- 0.05623 0.05691 0.05850 0.06126 0.06956 Eigenvalues --- 0.07947 0.08221 0.08263 0.09413 0.12642 Eigenvalues --- 0.14500 0.15507 0.15611 0.15987 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16018 0.16089 0.16120 0.16184 0.17168 Eigenvalues --- 0.17844 0.19035 0.19749 0.20435 0.21996 Eigenvalues --- 0.22391 0.22732 0.23009 0.23816 0.23972 Eigenvalues --- 0.24154 0.24305 0.24765 0.24985 0.25007 Eigenvalues --- 0.25090 0.25524 0.25741 0.25846 0.26381 Eigenvalues --- 0.26851 0.27419 0.28537 0.28801 0.30436 Eigenvalues --- 0.31084 0.31784 0.33460 0.34208 0.34439 Eigenvalues --- 0.34540 0.34670 0.34680 0.34827 0.35094 Eigenvalues --- 0.35327 0.35435 0.35453 0.35532 0.35578 Eigenvalues --- 0.35626 0.35650 0.35723 0.35916 0.36097 Eigenvalues --- 0.36450 0.40661 0.41012 0.41166 0.41272 Eigenvalues --- 0.41973 0.42501 0.44060 0.44247 0.45140 Eigenvalues --- 0.45632 0.46151 0.46499 0.46933 0.47092 Eigenvalues --- 0.47464 0.48032 0.48402 0.49244 0.50588 Eigenvalues --- 0.51253 0.53018 0.53716 0.54631 0.60006 Eigenvalues --- 0.63266 0.63595 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.09902909D-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: 0.55096 0.44904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87562 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 -0.00000 0.00000 0.00000 1.91034 A14 1.92813 -0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 -0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 0.00000 1.88948 A36 1.97867 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.182559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779811 2.571931 2 9 0 -3.577693 -1.139210 1.743112 3 9 0 -7.049518 -1.127858 -1.420463 4 8 0 -0.882470 0.274165 -1.279909 5 7 0 -2.122122 2.064590 0.712170 6 7 0 1.551499 -1.020739 0.240374 7 7 0 -1.799243 2.770891 -0.407738 8 7 0 -3.447466 3.818504 0.734409 9 7 0 8.667866 0.997763 -1.656625 10 6 0 -1.573646 -0.217556 -0.146182 11 6 0 -0.893208 -1.575611 0.259519 12 6 0 -1.443058 0.809674 1.014520 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817700 -2.546683 -0.933208 15 6 0 0.479824 -1.401658 0.870026 16 6 0 -3.987531 -0.910855 0.464960 17 6 0 -3.547703 -0.259428 -1.777332 18 6 0 2.665979 -0.992369 1.062382 19 6 0 -5.327032 -1.140550 0.184222 20 6 0 -4.884655 -0.475828 -2.111448 21 6 0 -3.105019 2.705780 1.373435 22 6 0 2.426222 -1.373321 2.361536 23 6 0 -5.752034 -0.912986 -1.119044 24 6 0 3.961031 -0.571659 0.497262 25 6 0 -2.625295 3.807670 -0.347708 26 6 0 5.140653 -0.577527 1.264742 27 6 0 4.032661 -0.150495 -0.843017 28 6 0 6.350609 -0.175541 0.717269 29 6 0 5.237883 0.253460 -1.401967 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654303 0.659642 -1.193581 32 1 0 -1.532782 -2.017347 1.027970 33 1 0 -0.384592 1.023914 1.175024 34 1 0 -1.874201 0.421604 1.936217 35 1 0 -0.168684 -2.145070 -1.712384 36 1 0 -1.810729 -2.717974 -1.355551 37 1 0 -0.414596 -3.508373 -0.604829 38 1 0 -1.072617 1.231539 -1.347327 39 1 0 -2.850941 0.073850 -2.536593 40 1 0 -6.007276 -1.482875 0.954267 41 1 0 -5.250595 -0.311704 -3.118332 42 1 0 -3.526827 2.336752 2.297467 43 1 0 3.115725 -1.435900 3.190223 44 1 0 -2.626790 4.576580 -1.107811 45 1 0 5.120109 -0.901393 2.299395 46 1 0 3.127986 -0.143674 -1.438558 47 1 0 7.252024 -0.185634 1.319917 48 1 0 5.279134 0.576688 -2.436361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666860 6.246525 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148371 4.820513 7 N 6.013199 4.803949 6.617495 2.799071 1.362829 8 N 7.242635 5.060965 6.487276 4.816537 2.198464 9 N 9.384216 12.887148 15.862225 9.585115 11.098340 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852359 3.098057 6.397107 2.406580 3.868616 12 C 3.742053 2.980882 6.412142 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433465 2.951293 14 C 3.921288 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158678 7.874788 3.047367 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763262 3.692013 18 C 2.552559 6.282388 10.028647 4.436432 5.691535 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155891 4.696608 21 C 6.043822 3.891533 6.169417 4.229978 1.347027 22 C 1.723894 6.040219 10.205557 5.188619 5.935240 23 C 7.538966 3.601510 1.349255 5.014764 5.039401 24 C 3.997950 7.662025 11.190139 5.228122 6.633306 25 C 7.157718 5.454375 6.714461 4.048716 2.101155 26 C 4.723087 8.749508 12.494537 6.593833 7.748163 27 C 4.999937 8.098340 11.140169 4.952748 6.723582 28 C 6.100935 10.027572 13.602948 7.517206 8.763869 29 C 6.319801 9.462845 12.364813 6.121605 7.868891 30 C 6.794755 10.355673 13.551112 7.320370 8.824343 31 C 8.222136 11.748097 14.813811 8.545908 10.059039 32 H 2.777836 2.337565 6.100851 3.316661 4.136334 33 H 3.336458 3.898425 7.469130 2.614709 2.077559 34 H 3.494500 2.318472 6.360191 3.368789 2.063774 35 H 4.399891 4.957172 6.961739 2.559144 5.235993 36 H 4.789106 3.900817 5.475179 3.133733 5.219708 37 H 3.803853 4.596841 7.096076 3.870689 5.975622 38 H 5.272828 4.631055 6.426153 0.978400 2.457023 39 H 6.527046 4.507278 4.507537 2.343984 3.879263 40 H 6.968351 2.577451 2.617565 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775307 5.486972 42 H 5.952676 3.520257 6.183516 4.903520 2.135518 43 H 2.455651 6.854488 11.166265 6.236342 6.769729 44 H 8.089687 6.457726 7.224879 4.645756 3.142787 45 H 4.451946 8.718817 12.727468 7.086911 7.985378 46 H 4.934414 7.488675 10.224996 4.035284 6.088161 47 H 6.797116 10.879852 14.592175 8.552222 9.659580 48 H 7.142877 9.942619 12.487320 6.276484 8.179590 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636468 10.689437 12.667079 0.000000 10 C 3.249779 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594035 2.448684 3.626179 10.459502 1.555469 13 C 4.698920 3.474843 4.471523 11.875763 1.542525 14 C 3.052688 5.432875 7.086059 10.151965 2.572100 15 C 1.300019 4.923107 6.533919 8.898608 2.579053 16 C 5.544670 4.370979 4.767716 12.973165 2.584762 17 C 5.536478 3.757091 4.790451 12.280685 2.561113 18 C 1.385124 6.021759 7.786288 6.883042 4.476091 19 C 6.879804 5.300480 5.331763 14.276494 3.879303 20 C 6.874014 4.792033 5.348430 13.639984 3.858983 21 C 6.070744 2.209495 1.328074 12.275969 3.633212 22 C 2.321375 6.534364 8.006422 7.792675 4.860389 23 C 7.429752 5.449904 5.579724 14.555874 4.346148 24 C 2.464449 6.721043 8.614848 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710864 4.165216 26 C 3.758696 7.884874 9.662408 4.843259 6.870379 27 C 2.843805 6.537206 8.613566 4.844129 5.649846 28 C 4.896248 8.738832 10.580878 3.518763 7.971270 29 C 4.232056 7.539701 9.628548 3.519037 6.942319 30 C 5.092854 8.590460 10.571602 2.595953 8.009673 31 C 6.490310 9.718254 11.702344 1.164493 9.328536 32 H 3.335615 5.005944 6.148931 10.970468 2.149314 33 H 2.966922 2.749236 4.169541 9.485037 2.168106 34 H 4.085543 3.319472 3.931722 11.152383 2.198919 35 H 2.834857 5.341113 7.231972 9.378972 2.853457 36 H 4.090496 5.570109 7.054955 11.121974 2.787628 37 H 3.281497 6.433137 8.042076 10.193265 3.518982 38 H 3.805199 1.944329 4.082392 9.748196 1.947732 39 H 5.318943 3.593344 5.007767 11.589257 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619194 5.362979 5.929039 14.056132 4.728900 42 H 6.426023 3.239006 2.155235 12.889464 4.038666 43 H 3.364635 7.402656 8.758725 7.761503 5.882700 44 H 7.113767 2.106051 2.154522 11.860792 5.001758 45 H 4.121746 8.288043 9.906056 5.643001 7.159249 46 H 2.464420 5.816775 7.978548 5.660450 4.876581 47 H 5.861638 9.677358 11.439189 3.502119 8.946671 48 H 4.859212 7.683310 9.834465 3.502685 7.268861 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512452 17 C 3.595475 3.656083 1.400564 3.660190 4.953197 18 C 3.694939 4.487075 5.952247 4.305147 2.232441 19 C 4.455755 4.424706 2.458297 4.853858 5.853040 20 C 4.771023 4.823772 2.447796 4.713471 6.206769 21 C 4.946032 2.546792 3.675445 6.175823 5.474995 22 C 3.934210 4.642332 6.243915 4.770235 2.452319 23 C 5.093888 5.107536 2.803678 5.201072 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687580 3.498761 4.298561 6.632346 6.185607 26 C 6.197913 6.732919 8.383769 6.649100 4.749560 27 C 5.245066 5.861388 7.107412 5.410716 4.137943 28 C 7.392064 7.861314 9.489634 7.728586 5.999401 29 C 6.610319 7.126273 8.378311 6.688096 5.526346 30 C 7.576700 8.040537 9.494647 7.752526 6.331640 31 C 8.953647 9.362703 10.795380 9.062183 7.744714 32 H 1.093025 2.828476 2.647661 2.153546 2.110593 33 H 2.802565 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835017 4.261516 3.162670 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724993 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161876 5.107983 3.433495 5.623695 6.488155 41 H 5.656338 5.730209 3.432540 5.424063 7.066307 42 H 5.137682 2.884443 3.975233 6.451710 5.662733 43 H 4.967906 5.528001 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351474 7.021554 45 H 6.385581 6.903175 8.649373 6.958037 4.881148 46 H 4.593899 5.274554 6.268413 4.647394 3.731601 47 H 8.330743 8.757189 10.470481 8.704687 6.895202 48 H 7.070923 7.559810 8.627089 7.013294 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871028 0.000000 19 C 1.387745 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349225 6.861303 4.598459 5.043227 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955862 7.851901 1.474286 9.310733 9.222837 25 C 4.978011 4.408622 7.281917 5.662793 5.154012 26 C 9.169215 9.211022 2.517350 10.538356 10.579026 27 C 8.161644 7.638502 2.491409 9.467802 9.012950 28 C 10.367328 10.208166 3.789830 11.729565 11.589779 29 C 9.484161 8.808546 3.773566 10.773890 10.173544 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863791 11.254794 5.718557 13.177789 12.623678 32 H 2.750835 3.875552 4.322194 3.984597 4.844304 33 H 4.150746 4.513163 3.658425 5.485828 5.770675 34 H 2.899346 4.129753 4.834888 4.175147 5.123652 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039642 5.372619 4.150127 3.879126 37 H 4.545043 4.663343 4.312750 5.510101 5.607821 38 H 4.046105 2.921291 4.972883 5.106124 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155458 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757297 4.831622 7.138581 4.449514 5.403039 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968230 7.983504 6.453389 5.624239 45 H 9.290552 9.600145 2.749769 10.661797 10.942209 46 H 7.405575 6.685282 2.681126 8.666863 8.047703 47 H 11.295331 11.235323 4.663577 12.666267 12.615762 48 H 9.823519 8.890807 4.640229 11.059255 10.223304 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129776 8.900011 0.000000 24 C 7.838262 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714547 7.954382 0.000000 26 C 8.875980 3.033872 11.155518 1.407326 9.063106 27 C 8.001090 3.787494 9.818240 1.406719 7.761493 28 C 9.906638 4.420306 12.263353 2.432158 9.877601 29 C 9.128020 4.971500 11.055266 2.432744 8.693298 30 C 10.027679 5.233406 12.225404 2.812985 9.715030 31 C 11.248968 6.641132 13.498466 4.244445 10.784049 32 H 4.989910 4.226923 4.861210 5.705581 6.084151 33 H 3.204491 3.880106 6.150102 4.678639 3.884425 34 H 2.655014 4.679347 5.114033 6.091560 4.152819 35 H 6.455624 4.891416 5.748380 4.940922 6.582734 36 H 6.208031 5.794530 4.341405 6.430615 6.653067 37 H 7.054616 4.629040 5.957239 5.383773 7.647077 38 H 3.702241 5.725629 5.152479 5.656116 3.169621 39 H 4.720162 7.344005 3.376333 7.484914 4.333998 40 H 5.113084 8.550806 2.165304 10.020295 6.412706 41 H 5.821054 9.491548 2.147122 9.899200 5.615852 42 H 1.080712 7.014808 5.213913 8.232109 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542324 44 H 3.144070 8.542284 6.316850 8.513519 1.081194 45 H 9.028944 2.735618 11.396901 2.167918 9.443183 46 H 7.407905 4.055270 8.919007 2.150473 7.064228 47 H 10.753208 5.077789 13.250777 3.414148 10.783732 48 H 9.452068 5.912821 11.208974 3.415002 8.791001 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727248 3.727669 2.459369 2.459165 1.431460 32 H 6.831097 6.161160 8.101645 7.543413 8.420619 33 H 5.753347 4.996384 6.856470 6.232713 7.070326 34 H 7.117396 6.553050 8.336062 7.858339 8.671118 35 H 6.285661 4.731324 7.230729 5.922861 7.081771 36 H 7.731052 6.403112 8.795908 7.649478 8.767222 37 H 6.553316 5.577649 7.656612 6.836472 7.786924 38 H 6.978563 5.313022 7.832414 6.386081 7.580461 39 H 8.873557 7.092426 9.763112 8.169989 9.456327 40 H 11.188939 10.286194 12.429103 11.619824 12.634219 41 H 11.280959 9.559387 12.219587 10.643002 11.935767 42 H 9.202432 8.555401 10.313699 9.738894 10.565171 43 H 2.923117 4.331289 4.262450 5.333451 5.311678 44 H 9.619096 8.170902 10.320236 8.979364 10.031821 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388494 3.254110 0.000000 34 H 10.032183 2.624873 1.777956 0.000000 35 H 8.326746 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499861 4.737025 4.549364 1.775348 37 H 9.100886 2.477809 4.869333 4.902253 1.773625 38 H 8.746990 4.050809 2.622735 3.475658 3.514520 39 H 10.606932 4.337829 4.556490 4.591403 3.577350 40 H 13.994369 4.506904 6.160138 4.655488 6.452804 41 H 13.083752 5.824360 6.625312 6.122601 5.582449 42 H 11.832912 4.954393 3.585674 2.555282 6.887870 43 H 6.648890 5.159655 4.729052 5.470120 5.943553 44 H 11.002302 7.016999 4.781236 5.205413 7.182504 45 H 4.589101 6.864608 5.939087 7.127594 6.753698 46 H 4.603572 5.596175 4.531256 6.060572 3.866342 47 H 2.682162 8.978487 7.733170 9.167145 8.252342 48 H 2.681942 8.070490 6.732006 8.385326 6.132767 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149105 6.084097 4.957009 0.000000 41 H 4.553044 6.318487 4.793074 2.499082 4.304680 42 H 6.468368 7.230131 4.530912 5.380119 4.748301 43 H 6.824788 5.582180 6.726574 8.406954 9.393128 44 H 7.344239 8.397217 3.696230 4.729295 7.238566 45 H 8.043327 6.772284 7.496521 9.374195 11.223466 46 H 5.569993 4.956429 4.420928 6.082810 9.537929 47 H 9.782861 8.574515 8.855632 10.817112 13.327624 48 H 7.892345 7.242982 6.477620 8.146227 11.963327 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538358 7.691126 0.000000 44 H 5.901005 4.174065 9.359460 0.000000 45 H 11.715417 9.233368 2.257616 10.081254 0.000000 46 H 8.546958 8.024770 4.805790 7.450345 4.302904 47 H 13.267608 11.113131 4.708522 11.232253 2.452906 48 H 10.589122 10.151448 6.355258 8.959230 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347838673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000001 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2144 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2302 1047. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000696 -0.000003328 -0.000002214 2 9 0.000000398 -0.000002850 -0.000000845 3 9 -0.000000150 0.000000816 -0.000000253 4 8 -0.000000241 0.000001548 0.000000651 5 7 -0.000000165 -0.000001366 0.000003154 6 7 -0.000000013 -0.000000227 -0.000001303 7 7 -0.000000538 0.000000352 0.000004214 8 7 -0.000000363 -0.000001413 0.000005627 9 7 -0.000000483 0.000003427 0.000000020 10 6 -0.000000063 -0.000000058 0.000000123 11 6 0.000000287 -0.000000549 -0.000001821 12 6 0.000000103 -0.000001604 0.000001394 13 6 -0.000000036 0.000000147 0.000000185 14 6 0.000000188 0.000001147 -0.000003116 15 6 0.000000416 -0.000000983 -0.000002130 16 6 0.000000356 -0.000001196 -0.000000338 17 6 -0.000000367 0.000001836 0.000000237 18 6 0.000000532 -0.000000977 -0.000001519 19 6 -0.000000016 -0.000001040 -0.000000720 20 6 -0.000000321 0.000002064 0.000000275 21 6 -0.000000127 -0.000002319 0.000004201 22 6 0.000000501 -0.000002826 -0.000002166 23 6 0.000000102 0.000000601 0.000000109 24 6 0.000000091 -0.000000116 -0.000001309 25 6 -0.000000702 0.000000023 0.000005593 26 6 0.000000344 -0.000000885 -0.000001568 27 6 -0.000000127 0.000001701 -0.000000763 28 6 0.000000032 -0.000000021 -0.000001264 29 6 -0.000000198 0.000002582 -0.000000314 30 6 -0.000000105 0.000001760 -0.000000617 31 6 -0.000000344 0.000002730 -0.000000276 32 1 0.000000509 -0.000001666 -0.000002268 33 1 0.000000026 -0.000001600 0.000001569 34 1 0.000000195 -0.000002877 0.000000984 35 1 0.000000017 0.000002217 -0.000002682 36 1 0.000000165 0.000001495 -0.000003195 37 1 0.000000415 0.000000697 -0.000004485 38 1 -0.000000402 0.000001654 0.000001899 39 1 -0.000000404 0.000002938 0.000000683 40 1 0.000000431 -0.000002175 -0.000000799 41 1 -0.000000482 0.000003346 0.000000586 42 1 -0.000000034 -0.000003606 0.000003885 43 1 0.000000777 -0.000003767 -0.000002317 44 1 -0.000000897 0.000001049 0.000006672 45 1 0.000000493 -0.000002327 -0.000001864 46 1 -0.000000212 0.000002353 -0.000000606 47 1 0.000000229 -0.000000696 -0.000001301 48 1 -0.000000514 0.000003991 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006672 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000040 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 19 20 21 24 DE= -1.46D-10 DEPred=-5.18D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 2.07D-04 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00036 0.00239 0.00312 0.00367 0.00524 Eigenvalues --- 0.00719 0.00962 0.01385 0.01404 0.01467 Eigenvalues --- 0.01714 0.01742 0.01858 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02400 Eigenvalues --- 0.02443 0.02514 0.02902 0.03746 0.04036 Eigenvalues --- 0.04804 0.04935 0.05295 0.05508 0.05600 Eigenvalues --- 0.05624 0.05705 0.05850 0.06144 0.06965 Eigenvalues --- 0.07924 0.08238 0.08280 0.09414 0.12715 Eigenvalues --- 0.14518 0.15478 0.15727 0.15976 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16016 0.16080 0.16126 0.16206 0.17136 Eigenvalues --- 0.17852 0.19039 0.19693 0.20549 0.21998 Eigenvalues --- 0.22403 0.22755 0.23069 0.23860 0.23988 Eigenvalues --- 0.24124 0.24298 0.24820 0.24986 0.25005 Eigenvalues --- 0.25092 0.25534 0.25752 0.25902 0.26443 Eigenvalues --- 0.26811 0.27420 0.28515 0.28828 0.30503 Eigenvalues --- 0.30990 0.31837 0.32909 0.34242 0.34433 Eigenvalues --- 0.34538 0.34649 0.34679 0.34839 0.35097 Eigenvalues --- 0.35293 0.35436 0.35453 0.35533 0.35558 Eigenvalues --- 0.35626 0.35654 0.35700 0.35937 0.36099 Eigenvalues --- 0.36212 0.40687 0.41052 0.41137 0.41327 Eigenvalues --- 0.41961 0.42482 0.44024 0.44267 0.45067 Eigenvalues --- 0.45634 0.46151 0.46473 0.46871 0.47091 Eigenvalues --- 0.47329 0.48026 0.48410 0.49200 0.50594 Eigenvalues --- 0.51235 0.53076 0.53687 0.54657 0.59586 Eigenvalues --- 0.63066 0.63640 1.25740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.62888075D-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: 0.72498 0.27502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 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2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.247509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779807 2.571928 2 9 0 -3.577693 -1.139219 1.743108 3 9 0 -7.049517 -1.127855 -1.420467 4 8 0 -0.882470 0.274172 -1.279906 5 7 0 -2.122126 2.064589 0.712178 6 7 0 1.551501 -1.020739 0.240371 7 7 0 -1.799245 2.770894 -0.407725 8 7 0 -3.447475 3.818500 0.734420 9 7 0 8.667872 0.997748 -1.656629 10 6 0 -1.573647 -0.217554 -0.146181 11 6 0 -0.893206 -1.575610 0.259515 12 6 0 -1.443062 0.809673 1.014525 13 6 0 -3.058494 -0.466912 -0.481491 14 6 0 -0.817698 -2.546677 -0.933215 15 6 0 0.479825 -1.401656 0.870022 16 6 0 -3.987531 -0.910859 0.464957 17 6 0 -3.547703 -0.259420 -1.777331 18 6 0 2.665980 -0.992367 1.062380 19 6 0 -5.327032 -1.140554 0.184218 20 6 0 -4.884655 -0.475820 -2.111449 21 6 0 -3.105027 2.705773 1.373443 22 6 0 2.426222 -1.373318 2.361534 23 6 0 -5.752033 -0.912983 -1.119046 24 6 0 3.961033 -0.571659 0.497260 25 6 0 -2.625300 3.807671 -0.347695 26 6 0 5.140648 -0.577497 1.264750 27 6 0 4.032670 -0.150528 -0.843029 28 6 0 6.350606 -0.175515 0.717276 29 6 0 5.237894 0.253423 -1.401979 30 6 0 6.408409 0.244283 -0.624114 31 6 0 7.654308 0.659631 -1.193585 32 1 0 -1.532780 -2.017349 1.027965 33 1 0 -0.384596 1.023913 1.175032 34 1 0 -1.874205 0.421598 1.936220 35 1 0 -0.168683 -2.145059 -1.712390 36 1 0 -1.810727 -2.717968 -1.355558 37 1 0 -0.414592 -3.508368 -0.604841 38 1 0 -1.072618 1.231547 -1.347320 39 1 0 -2.850942 0.073863 -2.536591 40 1 0 -6.007275 -1.482884 0.954262 41 1 0 -5.250595 -0.311691 -3.118332 42 1 0 -3.526837 2.336741 2.297472 43 1 0 3.115725 -1.435899 3.190221 44 1 0 -2.626795 4.576584 -1.107795 45 1 0 5.120099 -0.901334 2.299411 46 1 0 3.128000 -0.143730 -1.438578 47 1 0 7.252016 -0.185584 1.319932 48 1 0 5.279149 0.576625 -2.436381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154507 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148373 4.820517 7 N 6.013192 4.803951 6.617496 2.799071 1.362829 8 N 7.242630 5.060967 6.487270 4.816535 2.198464 9 N 9.384216 12.887152 15.862228 9.585119 11.098354 10 C 3.910791 2.904321 5.695402 1.415928 2.499157 11 C 2.852359 3.098057 6.397108 2.406580 3.868617 12 C 3.742048 2.980883 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433465 2.951292 14 C 3.921291 4.094047 6.409839 2.842812 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763262 3.692011 18 C 2.552559 6.282389 10.028648 4.436432 5.691537 19 C 6.573654 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043818 3.891533 6.169412 4.229976 1.347027 22 C 1.723894 6.040218 10.205558 5.188617 5.935238 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190141 5.228123 6.633312 25 C 7.157712 5.454377 6.714459 4.048715 2.101155 26 C 4.723087 8.749505 12.494536 6.593828 7.748152 27 C 4.999937 8.098348 11.140174 4.952760 6.723610 28 C 6.100934 10.027570 13.602948 7.517203 8.763862 29 C 6.319801 9.462853 12.364818 6.121616 7.868918 30 C 6.794755 10.355677 13.551115 7.320374 8.824354 31 C 8.222136 11.748101 14.813813 8.545912 10.059052 32 H 2.777836 2.337565 6.100853 3.316661 4.136335 33 H 3.336451 3.898425 7.469129 2.614710 2.077559 34 H 3.494496 2.318472 6.360189 3.368789 2.063774 35 H 4.399894 4.957170 6.961739 2.559144 5.235992 36 H 4.789108 3.900814 5.475180 3.133734 5.219708 37 H 3.803858 4.596840 7.096078 3.870689 5.975622 38 H 5.272824 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879260 40 H 6.968350 2.577451 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952673 3.520256 6.183508 4.903519 2.135518 43 H 2.455651 6.854487 11.166265 6.236340 6.769727 44 H 8.089681 6.457729 7.224878 4.645755 3.142787 45 H 4.451946 8.718810 12.727465 7.086901 7.985351 46 H 4.934415 7.488688 10.225003 4.035306 6.088206 47 H 6.797115 10.879847 14.592173 8.552216 9.659564 48 H 7.142877 9.942631 12.487328 6.276501 8.179630 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636468 10.689450 12.667098 0.000000 10 C 3.249781 3.008342 4.536123 10.423393 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594040 2.448684 3.626179 10.459513 1.555469 13 C 4.698922 3.474844 4.471521 11.875767 1.542525 14 C 3.052686 5.432876 7.086057 10.151961 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370981 4.767715 12.973169 2.584762 17 C 5.536480 3.757091 4.790446 12.280689 2.561113 18 C 1.385124 6.021760 7.786291 6.883042 4.476092 19 C 6.879805 5.300482 5.331761 14.276498 3.879303 20 C 6.874016 4.792033 5.348424 13.639987 3.858983 21 C 6.070749 2.209495 1.328074 12.275986 3.633211 22 C 2.321374 6.534360 8.006421 7.792675 4.860388 23 C 7.429754 5.449905 5.579719 14.555877 4.346148 24 C 2.464449 6.721047 8.614855 5.408938 5.583197 25 C 6.411321 1.326980 1.359066 11.710880 4.165215 26 C 3.758696 7.884861 9.662396 4.843259 6.870375 27 C 2.843804 6.537234 8.613599 4.844128 5.649857 28 C 4.896249 8.738823 10.580871 3.518763 7.971268 29 C 4.232056 7.539730 9.628582 3.519036 6.942329 30 C 5.092855 8.590470 10.571617 2.595953 8.009677 31 C 6.490311 9.718266 11.702361 1.164493 9.328541 32 H 3.335615 5.005945 6.148931 10.970468 2.149314 33 H 2.966928 2.749235 4.169542 9.485049 2.168106 34 H 4.085548 3.319472 3.931722 11.152395 2.198919 35 H 2.834856 5.341113 7.231970 9.378968 2.853457 36 H 4.090495 5.570110 7.054953 11.121970 2.787629 37 H 3.281494 6.433137 8.042076 10.193257 3.518982 38 H 3.805201 1.944329 4.082390 9.748204 1.947732 39 H 5.318945 3.593343 5.007761 11.589261 2.725888 40 H 7.606464 6.136542 5.891143 15.110599 4.740157 41 H 7.619196 5.362978 5.929032 14.056135 4.728900 42 H 6.426029 3.239005 2.155235 12.889482 4.038665 43 H 3.364635 7.402652 8.758724 7.761503 5.882699 44 H 7.113770 2.106051 2.154522 11.860809 5.001758 45 H 4.121747 8.288014 9.906026 5.643001 7.159240 46 H 2.464420 5.816824 7.978600 5.660450 4.876600 47 H 5.861638 9.677339 11.439170 3.502120 8.946666 48 H 4.859212 7.683354 9.834516 3.502684 7.268876 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512452 17 C 3.595476 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853857 5.853041 20 C 4.771024 4.823771 2.447796 4.713473 6.206769 21 C 4.946032 2.546792 3.675442 6.175822 5.474996 22 C 3.934210 4.642330 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962669 5.601775 7.088208 5.365000 3.598146 25 C 5.687580 3.498761 4.298560 6.632345 6.185607 26 C 6.197913 6.732911 8.383766 6.649106 4.749560 27 C 5.245066 5.861410 7.107420 5.410705 4.137943 28 C 7.392065 7.861310 9.489632 7.728590 5.999402 29 C 6.610318 7.126294 8.378319 6.688085 5.526346 30 C 7.576700 8.040547 9.494651 7.752523 6.331640 31 C 8.953648 9.362713 10.795384 9.062179 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791002 3.890240 2.135170 3.684036 4.987603 40 H 5.161876 5.107983 3.433495 5.623694 6.488155 41 H 5.656340 5.730207 3.432540 5.424065 7.066308 42 H 5.137682 2.884443 3.975229 6.451709 5.662735 43 H 4.967906 5.527999 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385583 6.903155 8.649366 6.958050 4.881149 46 H 4.593898 5.274590 6.268427 4.647373 3.731601 47 H 8.330744 8.757179 10.470477 8.704694 6.895202 48 H 7.070923 7.559840 8.627101 7.013278 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387745 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831995 4.349220 6.861307 4.598456 5.043221 22 C 6.704259 7.352465 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851903 1.474286 9.310735 9.222838 25 C 4.978012 4.408619 7.281918 5.662793 5.154009 26 C 9.169212 9.211020 2.517350 10.538354 10.579025 27 C 8.161651 7.638510 2.491409 9.467809 9.012956 28 C 10.367327 10.208165 3.789830 11.729564 11.589778 29 C 9.484169 8.808553 3.773566 10.773896 10.173551 30 C 10.516462 10.035327 4.287113 11.844481 11.413325 31 C 11.863794 11.254798 5.718557 13.177792 12.623681 32 H 2.750836 3.875554 4.322194 3.984598 4.844306 33 H 4.150745 4.513162 3.658428 5.485827 5.770674 34 H 2.899345 4.129751 4.834892 4.175146 5.123650 35 H 4.565927 3.870094 4.130783 5.587013 5.018566 36 H 3.364282 3.039644 5.372619 4.150126 3.879128 37 H 4.545043 4.663344 4.312749 5.510102 5.607823 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757294 4.831616 7.138586 4.449508 5.403032 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868320 4.968228 7.983505 6.453390 5.624236 45 H 9.290545 9.600139 2.749769 10.661792 10.942205 46 H 7.405587 6.685294 2.681126 8.666873 8.047713 47 H 11.295327 11.235320 4.663577 12.666264 12.615759 48 H 9.823530 8.890818 4.640229 11.059264 10.223314 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129770 8.900011 0.000000 24 C 7.838270 2.544370 9.852543 0.000000 25 C 2.099198 7.726606 5.714545 7.954387 0.000000 26 C 8.875970 3.033872 11.155517 1.407326 9.063092 27 C 8.001120 3.787494 9.818245 1.406719 7.761525 28 C 9.906633 4.420306 12.263352 2.432158 9.877592 29 C 9.128051 4.971500 11.055272 2.432744 8.693332 30 C 10.027693 5.233406 12.225407 2.812986 9.715042 31 C 11.248984 6.641132 13.498469 4.244445 10.784064 32 H 4.989910 4.226923 4.861212 5.705581 6.084152 33 H 3.204492 3.880103 6.150101 4.678645 3.884425 34 H 2.655014 4.679347 5.114031 6.091566 4.152819 35 H 6.455623 4.891418 5.748380 4.940921 6.582733 36 H 6.208030 5.794531 4.341406 6.430614 6.653066 37 H 7.054615 4.629042 5.957240 5.383770 7.647077 38 H 3.702240 5.725626 5.152480 5.656118 3.169620 39 H 4.720156 7.344005 3.376333 7.484915 4.333994 40 H 5.113081 8.550806 2.165304 10.020296 6.412707 41 H 5.821047 9.491549 2.147123 9.899201 5.615848 42 H 1.080712 7.014809 5.213905 8.232117 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542280 6.316850 8.513524 1.081194 45 H 9.028917 2.735617 11.396896 2.167918 9.443152 46 H 7.407953 4.055271 8.919016 2.150473 7.064281 47 H 10.753193 5.077788 13.250774 3.414148 10.783712 48 H 9.452114 5.912822 11.208983 3.415002 8.791052 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753337 4.996411 6.856465 6.232738 7.070337 34 H 7.117390 6.553070 8.336060 7.858359 8.671127 35 H 6.285667 4.731312 7.230734 5.922849 7.081768 36 H 7.731058 6.403102 8.795912 7.649469 8.767219 37 H 6.553325 5.577630 7.656618 6.836453 7.786918 38 H 6.978555 5.313041 7.832409 6.386100 7.580467 39 H 8.873555 7.092434 9.763110 8.169997 9.456331 40 H 11.188937 10.286200 12.429102 11.619830 12.634222 41 H 11.280958 9.559393 12.219587 10.643008 11.935770 42 H 9.202424 8.555431 10.313696 9.738925 10.565186 43 H 2.923116 4.331290 4.262450 5.333452 5.311679 44 H 9.619080 8.170934 10.320226 8.979398 10.031834 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388506 3.254110 0.000000 34 H 10.032194 2.624873 1.777956 0.000000 35 H 8.326742 3.063759 4.292576 4.775866 0.000000 36 H 10.050935 2.499861 4.737025 4.549364 1.775348 37 H 9.100878 2.477809 4.869334 4.902254 1.773625 38 H 8.746998 4.050809 2.622736 3.475658 3.514520 39 H 10.606936 4.337831 4.556490 4.591402 3.577351 40 H 13.994372 4.506904 6.160137 4.655486 6.452803 41 H 13.083755 5.824363 6.625312 6.122599 5.582450 42 H 11.832928 4.954393 3.585676 2.555282 6.887869 43 H 6.648890 5.159654 4.729050 5.470121 5.943555 44 H 11.002317 7.017000 4.781237 5.205413 7.182502 45 H 4.589101 6.864609 5.939063 7.127577 6.753711 46 H 4.603572 5.596173 4.531300 6.060604 3.866318 47 H 2.682162 8.978488 7.733157 9.167137 8.252350 48 H 2.681942 8.070488 6.732042 8.385354 6.132749 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743399 2.432496 0.000000 40 H 4.946889 6.149105 6.084098 4.957009 0.000000 41 H 4.553047 6.318490 4.793074 2.499081 4.304680 42 H 6.468365 7.230130 4.530911 5.380113 4.748296 43 H 6.824789 5.582182 6.726572 8.406954 9.393127 44 H 7.344239 8.397217 3.696229 4.729291 7.238568 45 H 8.043339 6.772304 7.496504 9.374189 11.223461 46 H 5.569975 4.956396 4.420963 6.082823 9.537938 47 H 9.782869 8.574527 8.855621 10.817109 13.327621 48 H 7.892330 7.242955 6.477648 8.146239 11.963336 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538358 7.691128 0.000000 44 H 5.901001 4.174065 9.359457 0.000000 45 H 11.715414 9.233344 2.257613 10.081221 0.000000 46 H 8.546967 8.024816 4.805791 7.450400 4.302904 47 H 13.267606 11.113117 4.708521 11.232231 2.452906 48 H 10.589130 10.151491 6.355259 8.959284 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346269781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2430 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003364 -0.000002264 2 9 0.000000428 -0.000002875 -0.000000713 3 9 -0.000000131 0.000000816 -0.000000223 4 8 -0.000000253 0.000001507 0.000000640 5 7 -0.000000303 -0.000001206 0.000003231 6 7 0.000000021 -0.000000200 -0.000001365 7 7 -0.000000455 0.000000282 0.000003978 8 7 -0.000000412 -0.000001620 0.000005812 9 7 -0.000000494 0.000003442 0.000000041 10 6 -0.000000046 -0.000000043 0.000000126 11 6 0.000000273 -0.000000510 -0.000001814 12 6 0.000000097 -0.000001616 0.000001428 13 6 -0.000000050 0.000000189 -0.000000060 14 6 0.000000205 0.000001097 -0.000003159 15 6 0.000000486 -0.000000983 -0.000002020 16 6 0.000000297 -0.000001203 -0.000000458 17 6 -0.000000341 0.000001812 0.000000337 18 6 0.000000362 -0.000001051 -0.000001601 19 6 0.000000034 -0.000001060 -0.000000567 20 6 -0.000000207 0.000002073 0.000000325 21 6 -0.000000196 -0.000002256 0.000004275 22 6 0.000000525 -0.000002776 -0.000002100 23 6 0.000000028 0.000000625 -0.000000082 24 6 0.000000151 -0.000000098 -0.000001305 25 6 -0.000000613 0.000000035 0.000005638 26 6 0.000000367 -0.000000921 -0.000001502 27 6 -0.000000151 0.000001727 -0.000000818 28 6 0.000000047 -0.000000079 -0.000001102 29 6 -0.000000321 0.000002612 -0.000000382 30 6 -0.000000145 0.000001756 -0.000000610 31 6 -0.000000205 0.000002742 -0.000000357 32 1 0.000000492 -0.000001628 -0.000002294 33 1 0.000000023 -0.000001600 0.000001567 34 1 0.000000228 -0.000002875 0.000000988 35 1 0.000000016 0.000002225 -0.000002677 36 1 0.000000169 0.000001512 -0.000003175 37 1 0.000000401 0.000000724 -0.000004467 38 1 -0.000000409 0.000001637 0.000001943 39 1 -0.000000444 0.000002910 0.000000733 40 1 0.000000393 -0.000002179 -0.000000807 41 1 -0.000000497 0.000003337 0.000000593 42 1 0.000000025 -0.000003568 0.000003785 43 1 0.000000766 -0.000003766 -0.000002308 44 1 -0.000000877 0.000001073 0.000006622 45 1 0.000000501 -0.000002323 -0.000001923 46 1 -0.000000207 0.000002362 -0.000000581 47 1 0.000000250 -0.000000706 -0.000001317 48 1 -0.000000509 0.000004009 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001810 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 0.000000028 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 19 20 21 25 DE= 1.07D-10 DEPred=-6.25D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 5.64D-05 DXMaxT set to 9.35D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00236 0.00279 0.00354 0.00517 Eigenvalues --- 0.00713 0.00961 0.01381 0.01415 0.01466 Eigenvalues --- 0.01723 0.01741 0.01860 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02249 0.02397 Eigenvalues --- 0.02443 0.02517 0.02905 0.03754 0.03983 Eigenvalues --- 0.04803 0.04910 0.05302 0.05504 0.05551 Eigenvalues --- 0.05618 0.05703 0.05862 0.06152 0.06972 Eigenvalues --- 0.07960 0.08243 0.08284 0.09410 0.12669 Eigenvalues --- 0.14410 0.15381 0.15632 0.15967 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16017 0.16066 0.16125 0.16204 0.17118 Eigenvalues --- 0.17857 0.19045 0.19704 0.20245 0.21991 Eigenvalues --- 0.22402 0.22732 0.22972 0.23830 0.23981 Eigenvalues --- 0.24124 0.24289 0.24798 0.24969 0.24996 Eigenvalues --- 0.25091 0.25532 0.25752 0.25911 0.26440 Eigenvalues --- 0.26676 0.27435 0.28497 0.28798 0.30475 Eigenvalues --- 0.31237 0.31746 0.33148 0.34231 0.34430 Eigenvalues --- 0.34537 0.34673 0.34691 0.34831 0.35091 Eigenvalues --- 0.35326 0.35436 0.35459 0.35532 0.35536 Eigenvalues --- 0.35625 0.35652 0.35723 0.35918 0.36116 Eigenvalues --- 0.36237 0.40671 0.40956 0.41152 0.41255 Eigenvalues --- 0.41954 0.42496 0.44010 0.44281 0.45082 Eigenvalues --- 0.45637 0.46137 0.46356 0.46850 0.47095 Eigenvalues --- 0.47245 0.48027 0.48428 0.49216 0.50435 Eigenvalues --- 0.51253 0.53086 0.53661 0.54600 0.59364 Eigenvalues --- 0.63094 0.64059 1.25571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.35920684D-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: 0.45867 0.54133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 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0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D101 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D103 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D105 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D106 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D111 3.13694 0.00000 -0.00000 -0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.444956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779805 2.571931 2 9 0 -3.577694 -1.139217 1.743110 3 9 0 -7.049517 -1.127857 -1.420467 4 8 0 -0.882470 0.274170 -1.279906 5 7 0 -2.122126 2.064589 0.712175 6 7 0 1.551501 -1.020739 0.240373 7 7 0 -1.799245 2.770893 -0.407730 8 7 0 -3.447473 3.818502 0.734415 9 7 0 8.667870 0.997751 -1.656629 10 6 0 -1.573647 -0.217555 -0.146180 11 6 0 -0.893206 -1.575610 0.259517 12 6 0 -1.443062 0.809673 1.014524 13 6 0 -3.058494 -0.466913 -0.481490 14 6 0 -0.817698 -2.546679 -0.933212 15 6 0 0.479825 -1.401656 0.870024 16 6 0 -3.987531 -0.910858 0.464958 17 6 0 -3.547703 -0.259423 -1.777332 18 6 0 2.665980 -0.992367 1.062382 19 6 0 -5.327032 -1.140554 0.184219 20 6 0 -4.884654 -0.475823 -2.111449 21 6 0 -3.105026 2.705776 1.373439 22 6 0 2.426222 -1.373315 2.361536 23 6 0 -5.752033 -0.912985 -1.119046 24 6 0 3.961033 -0.571659 0.497261 25 6 0 -2.625299 3.807671 -0.347700 26 6 0 5.140651 -0.577512 1.264746 27 6 0 4.032666 -0.150513 -0.843024 28 6 0 6.350608 -0.175529 0.717272 29 6 0 5.237890 0.253440 -1.401974 30 6 0 6.408408 0.244284 -0.624114 31 6 0 7.654307 0.659633 -1.193585 32 1 0 -1.532780 -2.017348 1.027968 33 1 0 -0.384596 1.023914 1.175031 34 1 0 -1.874206 0.421600 1.936219 35 1 0 -0.168683 -2.145063 -1.712387 36 1 0 -1.810727 -2.717970 -1.355555 37 1 0 -0.414592 -3.508369 -0.604836 38 1 0 -1.072618 1.231545 -1.347322 39 1 0 -2.850941 0.073859 -2.536591 40 1 0 -6.007275 -1.482882 0.954262 41 1 0 -5.250594 -0.311695 -3.118332 42 1 0 -3.526835 2.336746 2.297470 43 1 0 3.115725 -1.435894 3.190223 44 1 0 -2.626794 4.576582 -1.107802 45 1 0 5.120105 -0.901363 2.299403 46 1 0 3.127994 -0.143703 -1.438569 47 1 0 7.252021 -0.185611 1.319924 48 1 0 5.279143 0.576653 -2.436372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154508 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013193 4.803951 6.617495 2.799070 1.362829 8 N 7.242631 5.060968 6.487272 4.816536 2.198464 9 N 9.384216 12.887152 15.862227 9.585118 11.098351 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742048 2.980883 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433465 2.951292 14 C 3.921292 4.094047 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763262 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043818 3.891534 6.169414 4.229977 1.347027 22 C 1.723894 6.040219 10.205558 5.188617 5.935238 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228123 6.633311 25 C 7.157712 5.454378 6.714459 4.048715 2.101155 26 C 4.723087 8.749508 12.494537 6.593831 7.748160 27 C 4.999937 8.098345 11.140172 4.952755 6.723599 28 C 6.100935 10.027573 13.602949 7.517205 8.763869 29 C 6.319801 9.462851 12.364816 6.121611 7.868908 30 C 6.794755 10.355677 13.551114 7.320372 8.824352 31 C 8.222136 11.748101 14.813812 8.545911 10.059049 32 H 2.777836 2.337566 6.100854 3.316661 4.136335 33 H 3.336451 3.898425 7.469129 2.614710 2.077559 34 H 3.494497 2.318472 6.360189 3.368789 2.063774 35 H 4.399894 4.957170 6.961738 2.559144 5.235992 36 H 4.789108 3.900815 5.475180 3.133734 5.219708 37 H 3.803858 4.596840 7.096078 3.870689 5.975622 38 H 5.272824 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343984 3.879260 40 H 6.968351 2.577451 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952673 3.520258 6.183511 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236340 6.769726 44 H 8.089681 6.457729 7.224878 4.645755 3.142787 45 H 4.451946 8.718815 12.727467 7.086905 7.985366 46 H 4.934415 7.488683 10.225000 4.035296 6.088187 47 H 6.797115 10.879851 14.592174 8.552219 9.659575 48 H 7.142877 9.942627 12.487324 6.276494 8.179614 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636468 10.689448 12.667094 0.000000 10 C 3.249781 3.008342 4.536124 10.423392 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459511 1.555469 13 C 4.698922 3.474843 4.471522 11.875766 1.542525 14 C 3.052686 5.432875 7.086058 10.151961 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370980 4.767716 12.973169 2.584762 17 C 5.536480 3.757090 4.790447 12.280687 2.561114 18 C 1.385124 6.021760 7.786291 6.883042 4.476092 19 C 6.879805 5.300481 5.331762 14.276497 3.879303 20 C 6.874016 4.792032 5.348426 13.639985 3.858983 21 C 6.070749 2.209495 1.328074 12.275982 3.633212 22 C 2.321374 6.534360 8.006420 7.792675 4.860388 23 C 7.429754 5.449904 5.579721 14.555876 4.346148 24 C 2.464449 6.721047 8.614854 5.408938 5.583197 25 C 6.411321 1.326980 1.359066 11.710876 4.165216 26 C 3.758696 7.884869 9.662405 4.843259 6.870377 27 C 2.843805 6.537223 8.613586 4.844128 5.649852 28 C 4.896248 8.738830 10.580878 3.518763 7.971270 29 C 4.232056 7.539719 9.628569 3.519036 6.942325 30 C 5.092855 8.590468 10.571613 2.595953 8.009676 31 C 6.490311 9.718263 11.702357 1.164493 9.328540 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966928 2.749236 4.169541 9.485048 2.168106 34 H 4.085549 3.319472 3.931722 11.152394 2.198919 35 H 2.834855 5.341112 7.231971 9.378969 2.853457 36 H 4.090495 5.570110 7.054954 11.121971 2.787629 37 H 3.281494 6.433137 8.042076 10.193258 3.518982 38 H 3.805201 1.944329 4.082391 9.748201 1.947732 39 H 5.318944 3.593342 5.007762 11.589259 2.725888 40 H 7.606465 6.136541 5.891145 15.110598 4.740157 41 H 7.619195 5.362977 5.929034 14.056133 4.728900 42 H 6.426029 3.239006 2.155235 12.889478 4.038666 43 H 3.364635 7.402652 8.758723 7.761503 5.882699 44 H 7.113770 2.106051 2.154522 11.860805 5.001758 45 H 4.121746 8.288030 9.906043 5.643001 7.159245 46 H 2.464420 5.816802 7.978577 5.660450 4.876592 47 H 5.861638 9.677351 11.439182 3.502120 8.946669 48 H 4.859212 7.683336 9.834495 3.502684 7.268870 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946032 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962669 5.601775 7.088208 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197913 6.732917 8.383768 6.649102 4.749560 27 C 5.245066 5.861402 7.107417 5.410710 4.137943 28 C 7.392065 7.861315 9.489634 7.728587 5.999402 29 C 6.610319 7.126287 8.378316 6.688089 5.526346 30 C 7.576700 8.040545 9.494650 7.752523 6.331640 31 C 8.953647 9.362712 10.795383 9.062180 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656340 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975231 6.451710 5.662736 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385582 6.903167 8.649370 6.958043 4.881149 46 H 4.593899 5.274575 6.268421 4.647382 3.731601 47 H 8.330743 8.757187 10.470480 8.704690 6.895202 48 H 7.070923 7.559829 8.627096 7.013285 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349221 6.861307 4.598457 5.043223 22 C 6.704260 7.352465 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851902 1.474286 9.310735 9.222838 25 C 4.978012 4.408619 7.281918 5.662793 5.154009 26 C 9.169215 9.211021 2.517350 10.538356 10.579026 27 C 8.161648 7.638506 2.491409 9.467806 9.012954 28 C 10.367328 10.208165 3.789830 11.729565 11.589778 29 C 9.484166 8.808550 3.773566 10.773894 10.173548 30 C 10.516462 10.035326 4.287113 11.844481 11.413324 31 C 11.863794 11.254796 5.718557 13.177791 12.623680 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565927 3.870094 4.130783 5.587013 5.018565 36 H 3.364282 3.039644 5.372619 4.150126 3.879128 37 H 4.545043 4.663344 4.312750 5.510102 5.607823 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831618 7.138585 4.449511 5.403034 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868320 4.968228 7.983505 6.453390 5.624236 45 H 9.290549 9.600142 2.749769 10.661796 10.942207 46 H 7.405582 6.685288 2.681126 8.666869 8.047708 47 H 11.295330 11.235322 4.663577 12.666267 12.615761 48 H 9.823525 8.890813 4.640229 11.059260 10.223309 21 22 23 24 25 21 C 0.000000 22 C 6.943343 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838269 2.544370 9.852543 0.000000 25 C 2.099198 7.726606 5.714545 7.954386 0.000000 26 C 8.875978 3.033872 11.155518 1.407326 9.063101 27 C 8.001109 3.787494 9.818243 1.406719 7.761512 28 C 9.906639 4.420306 12.263353 2.432158 9.877599 29 C 9.128040 4.971500 11.055270 2.432744 8.693319 30 C 10.027691 5.233406 12.225406 2.812986 9.715039 31 C 11.248980 6.641132 13.498468 4.244445 10.784061 32 H 4.989911 4.226923 4.861212 5.705581 6.084152 33 H 3.204491 3.880103 6.150101 4.678645 3.884425 34 H 2.655014 4.679348 5.114030 6.091566 4.152819 35 H 6.455623 4.891418 5.748380 4.940920 6.582733 36 H 6.208031 5.794531 4.341406 6.430614 6.653066 37 H 7.054616 4.629043 5.957240 5.383770 7.647077 38 H 3.702240 5.725626 5.152480 5.656117 3.169620 39 H 4.720157 7.344005 3.376333 7.484914 4.333995 40 H 5.113083 8.550806 2.165304 10.020296 6.412707 41 H 5.821049 9.491549 2.147123 9.899201 5.615848 42 H 1.080712 7.014809 5.213908 8.232116 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542280 6.316849 8.513523 1.081194 45 H 9.028933 2.735618 11.396899 2.167918 9.443169 46 H 7.407932 4.055271 8.919012 2.150473 7.064258 47 H 10.753204 5.077789 13.250776 3.414148 10.783725 48 H 9.452095 5.912822 11.208979 3.415002 8.791031 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753345 4.996402 6.856471 6.232730 7.070336 34 H 7.117396 6.553064 8.336065 7.858353 8.671127 35 H 6.285663 4.731317 7.230730 5.922854 7.081768 36 H 7.731054 6.403106 8.795909 7.649472 8.767219 37 H 6.553319 5.577638 7.656613 6.836460 7.786919 38 H 6.978560 5.313033 7.832413 6.386092 7.580465 39 H 8.873556 7.092430 9.763111 8.169993 9.456329 40 H 11.188939 10.286198 12.429104 11.619827 12.634222 41 H 11.280958 9.559390 12.219587 10.643005 11.935768 42 H 9.202432 8.555420 10.313702 9.738914 10.565183 43 H 2.923117 4.331289 4.262450 5.333451 5.311678 44 H 9.619089 8.170921 10.320233 8.979385 10.031831 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388505 3.254110 0.000000 34 H 10.032193 2.624874 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737025 4.549364 1.775348 37 H 9.100879 2.477809 4.869334 4.902254 1.773625 38 H 8.746996 4.050809 2.622736 3.475658 3.514519 39 H 10.606934 4.337831 4.556490 4.591402 3.577350 40 H 13.994372 4.506905 6.160136 4.655486 6.452803 41 H 13.083754 5.824363 6.625312 6.122598 5.582449 42 H 11.832925 4.954395 3.585675 2.555282 6.887870 43 H 6.648890 5.159655 4.729049 5.470121 5.943555 44 H 11.002313 7.017001 4.781237 5.205413 7.182502 45 H 4.589101 6.864608 5.939077 7.127589 6.753704 46 H 4.603572 5.596174 4.531283 6.060592 3.866328 47 H 2.682162 8.978487 7.733167 9.167145 8.252345 48 H 2.681942 8.070489 6.732029 8.385344 6.132756 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743399 2.432495 0.000000 40 H 4.946889 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304680 42 H 6.468367 7.230132 4.530912 5.380115 4.748299 43 H 6.824789 5.582183 6.726571 8.406953 9.393128 44 H 7.344239 8.397217 3.696229 4.729291 7.238568 45 H 8.043333 6.772293 7.496513 9.374192 11.223464 46 H 5.569983 4.956410 4.420947 6.082817 9.537934 47 H 9.782864 8.574519 8.855627 10.817110 13.327623 48 H 7.892336 7.242966 6.477636 8.146233 11.963332 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538358 7.691126 0.000000 44 H 5.901001 4.174065 9.359456 0.000000 45 H 11.715416 9.233359 2.257614 10.081238 0.000000 46 H 8.546963 8.024797 4.805790 7.450375 4.302904 47 H 13.267607 11.113128 4.708521 11.232244 2.452906 48 H 10.589126 10.151475 6.355258 8.959261 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346330669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 624. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000682 -0.000003341 -0.000002296 2 9 0.000000462 -0.000002892 -0.000000634 3 9 -0.000000143 0.000000812 -0.000000208 4 8 -0.000000258 0.000001516 0.000000645 5 7 -0.000000313 -0.000001162 0.000003231 6 7 0.000000014 -0.000000174 -0.000001415 7 7 -0.000000438 0.000000283 0.000003985 8 7 -0.000000471 -0.000001615 0.000005883 9 7 -0.000000442 0.000003459 0.000000013 10 6 -0.000000062 -0.000000056 0.000000117 11 6 0.000000288 -0.000000512 -0.000001797 12 6 0.000000091 -0.000001636 0.000001436 13 6 -0.000000053 0.000000207 -0.000000160 14 6 0.000000200 0.000001104 -0.000003145 15 6 0.000000464 -0.000001001 -0.000001978 16 6 0.000000329 -0.000001166 -0.000000572 17 6 -0.000000333 0.000001790 0.000000413 18 6 0.000000305 -0.000001045 -0.000001618 19 6 0.000000027 -0.000001086 -0.000000485 20 6 -0.000000130 0.000002085 0.000000353 21 6 -0.000000217 -0.000002272 0.000004278 22 6 0.000000551 -0.000002794 -0.000002070 23 6 0.000000009 0.000000645 -0.000000194 24 6 0.000000167 -0.000000093 -0.000001308 25 6 -0.000000560 -0.000000005 0.000005596 26 6 0.000000399 -0.000000916 -0.000001481 27 6 -0.000000127 0.000001729 -0.000000842 28 6 0.000000086 -0.000000036 -0.000001177 29 6 -0.000000256 0.000002610 -0.000000370 30 6 -0.000000123 0.000001758 -0.000000615 31 6 -0.000000362 0.000002688 -0.000000271 32 1 0.000000474 -0.000001621 -0.000002303 33 1 0.000000024 -0.000001613 0.000001561 34 1 0.000000242 -0.000002863 0.000000992 35 1 0.000000017 0.000002224 -0.000002685 36 1 0.000000173 0.000001514 -0.000003173 37 1 0.000000403 0.000000727 -0.000004462 38 1 -0.000000413 0.000001627 0.000001946 39 1 -0.000000479 0.000002901 0.000000753 40 1 0.000000370 -0.000002184 -0.000000807 41 1 -0.000000502 0.000003334 0.000000603 42 1 0.000000041 -0.000003563 0.000003763 43 1 0.000000759 -0.000003782 -0.000002296 44 1 -0.000000876 0.000001082 0.000006617 45 1 0.000000492 -0.000002304 -0.000001921 46 1 -0.000000221 0.000002343 -0.000000580 47 1 0.000000223 -0.000000690 -0.000001324 48 1 -0.000000511 0.000003984 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000031 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 19 20 21 26 DE= -1.32D-10 DEPred=-3.44D-12 R= 3.83D+01 Trust test= 3.83D+01 RLast= 3.05D-05 DXMaxT set to 9.35D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00238 0.00308 0.00346 0.00521 Eigenvalues --- 0.00710 0.00961 0.01386 0.01411 0.01466 Eigenvalues --- 0.01721 0.01741 0.01862 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02399 Eigenvalues --- 0.02443 0.02524 0.02903 0.03751 0.04069 Eigenvalues --- 0.04805 0.04928 0.05305 0.05506 0.05596 Eigenvalues --- 0.05617 0.05716 0.05862 0.06175 0.06989 Eigenvalues --- 0.07931 0.08255 0.08297 0.09413 0.12721 Eigenvalues --- 0.14472 0.15346 0.15742 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16063 0.16134 0.16244 0.17110 Eigenvalues --- 0.17862 0.18988 0.19690 0.20293 0.21988 Eigenvalues --- 0.22413 0.22740 0.23047 0.23871 0.23998 Eigenvalues --- 0.24152 0.24294 0.24807 0.24971 0.24994 Eigenvalues --- 0.25093 0.25533 0.25757 0.25938 0.26473 Eigenvalues --- 0.26637 0.27440 0.28486 0.28821 0.30517 Eigenvalues --- 0.31304 0.31806 0.32892 0.34259 0.34426 Eigenvalues --- 0.34537 0.34668 0.34685 0.34836 0.35101 Eigenvalues --- 0.35366 0.35437 0.35462 0.35533 0.35539 Eigenvalues --- 0.35622 0.35651 0.35756 0.35916 0.36131 Eigenvalues --- 0.36196 0.40676 0.40980 0.41159 0.41376 Eigenvalues --- 0.41962 0.42550 0.43982 0.44224 0.45067 Eigenvalues --- 0.45662 0.46139 0.46334 0.46841 0.47089 Eigenvalues --- 0.47223 0.48052 0.48456 0.49250 0.50597 Eigenvalues --- 0.51276 0.53184 0.53680 0.54604 0.59212 Eigenvalues --- 0.63205 0.64129 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.45163830D-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: 0.61004 0.38996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.472781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571932 2 9 0 -3.577695 -1.139219 1.743108 3 9 0 -7.049515 -1.127858 -1.420472 4 8 0 -0.882469 0.274173 -1.279904 5 7 0 -2.122129 2.064589 0.712179 6 7 0 1.551501 -1.020739 0.240372 7 7 0 -1.799250 2.770894 -0.407726 8 7 0 -3.447477 3.818500 0.734422 9 7 0 8.667873 0.997743 -1.656633 10 6 0 -1.573647 -0.217553 -0.146179 11 6 0 -0.893206 -1.575609 0.259517 12 6 0 -1.443064 0.809673 1.014527 13 6 0 -3.058494 -0.466912 -0.481491 14 6 0 -0.817697 -2.546676 -0.933213 15 6 0 0.479825 -1.401654 0.870024 16 6 0 -3.987531 -0.910859 0.464956 17 6 0 -3.547701 -0.259421 -1.777332 18 6 0 2.665981 -0.992365 1.062381 19 6 0 -5.327032 -1.140556 0.184216 20 6 0 -4.884652 -0.475822 -2.111451 21 6 0 -3.105029 2.705774 1.373444 22 6 0 2.426222 -1.373311 2.361536 23 6 0 -5.752032 -0.912985 -1.119050 24 6 0 3.961034 -0.571659 0.497260 25 6 0 -2.625304 3.807671 -0.347694 26 6 0 5.140651 -0.577505 1.264747 27 6 0 4.032669 -0.150522 -0.843027 28 6 0 6.350608 -0.175525 0.717272 29 6 0 5.237893 0.253428 -1.401978 30 6 0 6.408410 0.244280 -0.624116 31 6 0 7.654309 0.659627 -1.193587 32 1 0 -1.532779 -2.017348 1.027968 33 1 0 -0.384599 1.023915 1.175034 34 1 0 -1.874208 0.421599 1.936221 35 1 0 -0.168682 -2.145059 -1.712388 36 1 0 -1.810726 -2.717968 -1.355556 37 1 0 -0.414590 -3.508367 -0.604838 38 1 0 -1.072618 1.231548 -1.347319 39 1 0 -2.850940 0.073862 -2.536591 40 1 0 -6.007275 -1.482885 0.954258 41 1 0 -5.250592 -0.311693 -3.118335 42 1 0 -3.526838 2.336743 2.297475 43 1 0 3.115725 -1.435888 3.190224 44 1 0 -2.626800 4.576583 -1.107795 45 1 0 5.120103 -0.901348 2.299407 46 1 0 3.127998 -0.143718 -1.438574 47 1 0 7.252020 -0.185600 1.319926 48 1 0 5.279147 0.576635 -2.436379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154504 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346111 8.760557 3.148372 4.820520 7 N 6.013190 4.803950 6.617493 2.799070 1.362829 8 N 7.242627 5.060967 6.487273 4.816536 2.198464 9 N 9.384216 12.887155 15.862227 9.585119 11.098359 10 C 3.910790 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742045 2.980883 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433465 2.951292 14 C 3.921293 4.094046 6.409838 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310321 3.628835 3.625498 2.763262 3.692011 18 C 2.552560 6.282391 10.028648 4.436431 5.691539 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155891 4.696606 21 C 6.043814 3.891534 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188615 5.935237 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190140 5.228123 6.633315 25 C 7.157709 5.454377 6.714458 4.048715 2.101155 26 C 4.723087 8.749509 12.494537 6.593829 7.748159 27 C 4.999937 8.098349 11.140172 4.952758 6.723609 28 C 6.100935 10.027574 13.602948 7.517204 8.763870 29 C 6.319801 9.462854 12.364817 6.121615 7.868919 30 C 6.794755 10.355679 13.551114 7.320373 8.824359 31 C 8.222136 11.748104 14.813812 8.545912 10.059056 32 H 2.777836 2.337566 6.100855 3.316661 4.136335 33 H 3.336447 3.898425 7.469129 2.614710 2.077559 34 H 3.494494 2.318472 6.360189 3.368789 2.063774 35 H 4.399896 4.957170 6.961737 2.559144 5.235992 36 H 4.789109 3.900813 5.475178 3.133735 5.219708 37 H 3.803861 4.596840 7.096077 3.870689 5.975622 38 H 5.272821 4.631056 6.426153 0.978400 2.457023 39 H 6.527044 4.507278 4.507537 2.343984 3.879261 40 H 6.968352 2.577451 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775307 5.486969 42 H 5.952669 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236338 6.769724 44 H 8.089678 6.457728 7.224876 4.645755 3.142787 45 H 4.451946 8.718815 12.727467 7.086902 7.985362 46 H 4.934415 7.488687 10.225001 4.035301 6.088201 47 H 6.797115 10.879852 14.592174 8.552217 9.659574 48 H 7.142877 9.942631 12.487325 6.276499 8.179628 6 7 8 9 10 6 N 0.000000 7 N 5.101376 0.000000 8 N 6.975106 2.262440 0.000000 9 N 7.636468 10.689457 12.667103 0.000000 10 C 3.249782 3.008342 4.536124 10.423394 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594043 2.448685 3.626179 10.459517 1.555469 13 C 4.698922 3.474842 4.471522 11.875767 1.542525 14 C 3.052685 5.432875 7.086058 10.151959 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767716 12.973170 2.584762 17 C 5.536479 3.757089 4.790448 12.280687 2.561113 18 C 1.385124 6.021762 7.786293 6.883042 4.476092 19 C 6.879806 5.300479 5.331762 14.276498 3.879303 20 C 6.874015 4.792030 5.348426 13.639985 3.858983 21 C 6.070752 2.209495 1.328074 12.275991 3.633212 22 C 2.321374 6.534359 8.006419 7.792675 4.860387 23 C 7.429754 5.449902 5.579721 14.555876 4.346148 24 C 2.464449 6.721051 8.614858 5.408938 5.583198 25 C 6.411324 1.326980 1.359066 11.710886 4.165216 26 C 3.758696 7.884869 9.662404 4.843259 6.870377 27 C 2.843805 6.537234 8.613597 4.844128 5.649856 28 C 4.896249 8.738832 10.580879 3.518763 7.971270 29 C 4.232056 7.539731 9.628582 3.519036 6.942329 30 C 5.092855 8.590476 10.571621 2.595953 8.009678 31 C 6.490311 9.718272 11.702366 1.164493 9.328542 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966932 2.749236 4.169541 9.485054 2.168106 34 H 4.085551 3.319472 3.931722 11.152399 2.198919 35 H 2.834854 5.341113 7.231971 9.378967 2.853457 36 H 4.090494 5.570109 7.054954 11.121969 2.787629 37 H 3.281492 6.433137 8.042077 10.193254 3.518982 38 H 3.805202 1.944329 4.082391 9.748205 1.947732 39 H 5.318944 3.593341 5.007764 11.589259 2.725888 40 H 7.606465 6.136540 5.891145 15.110600 4.740157 41 H 7.619195 5.362975 5.929035 14.056132 4.728899 42 H 6.426032 3.239006 2.155235 12.889486 4.038666 43 H 3.364635 7.402650 8.758720 7.761503 5.882698 44 H 7.113773 2.106051 2.154522 11.860816 5.001758 45 H 4.121746 8.288025 9.906037 5.643001 7.159243 46 H 2.464420 5.816819 7.978593 5.660450 4.876598 47 H 5.861638 9.677350 11.439181 3.502120 8.946669 48 H 4.859212 7.683352 9.834512 3.502684 7.268875 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400564 3.660191 4.953197 18 C 3.694939 4.487079 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642330 6.243914 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201071 6.559821 24 C 4.962669 5.601778 7.088208 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197913 6.732917 8.383768 6.649103 4.749560 27 C 5.245066 5.861410 7.107419 5.410706 4.137943 28 C 7.392065 7.861317 9.489634 7.728587 5.999402 29 C 6.610318 7.126295 8.378318 6.688086 5.526346 30 C 7.576700 8.040550 9.494651 7.752522 6.331640 31 C 8.953647 9.362717 10.795384 9.062177 7.744714 32 H 1.093025 2.828476 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623693 6.488156 41 H 5.656339 5.730207 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975233 6.451710 5.662736 43 H 4.967906 5.527998 7.248544 5.805893 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385582 6.903163 8.649368 6.958045 4.881149 46 H 4.593899 5.274586 6.268425 4.647376 3.731601 47 H 8.330744 8.757186 10.470479 8.704691 6.895202 48 H 7.070923 7.559840 8.627099 7.013279 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349222 6.861308 4.598458 5.043224 22 C 6.704260 7.352465 1.374921 8.056540 8.617539 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955865 7.851902 1.474286 9.310736 9.222837 25 C 4.978011 4.408619 7.281920 5.662792 5.154008 26 C 9.169215 9.211020 2.517350 10.538357 10.579025 27 C 8.161651 7.638507 2.491409 9.467808 9.012954 28 C 10.367329 10.208165 3.789830 11.729566 11.589777 29 C 9.484168 8.808551 3.773566 10.773896 10.173548 30 C 10.516464 10.035326 4.287113 11.844482 11.413324 31 C 11.863795 11.254797 5.718557 13.177793 12.623679 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513162 3.658430 5.485827 5.770674 34 H 2.899345 4.129751 4.834895 4.175146 5.123650 35 H 4.565926 3.870093 4.130783 5.587012 5.018563 36 H 3.364281 3.039643 5.372619 4.150125 3.879127 37 H 4.545042 4.663344 4.312749 5.510101 5.607822 38 H 4.046105 2.921290 4.972883 5.106124 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757297 4.831620 7.138587 4.449513 5.403036 43 H 7.626204 8.394161 2.219616 8.966797 9.645492 44 H 5.868319 4.968227 7.983507 6.453388 5.624235 45 H 9.290549 9.600140 2.749769 10.661795 10.942206 46 H 7.405585 6.685290 2.681127 8.666872 8.047709 47 H 11.295330 11.235321 4.663577 12.666267 12.615759 48 H 9.823528 8.890815 4.640229 11.059263 10.223310 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838272 2.544370 9.852543 0.000000 25 C 2.099198 7.726605 5.714544 7.954390 0.000000 26 C 8.875978 3.033872 11.155518 1.407326 9.063101 27 C 8.001119 3.787494 9.818244 1.406719 7.761524 28 C 9.906640 4.420306 12.263353 2.432158 9.877601 29 C 9.128051 4.971500 11.055271 2.432744 8.693332 30 C 10.027697 5.233406 12.225406 2.812986 9.715048 31 C 11.248988 6.641132 13.498468 4.244445 10.784070 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204490 3.880102 6.150101 4.678649 3.884425 34 H 2.655013 4.679347 5.114031 6.091570 4.152819 35 H 6.455624 4.891419 5.748378 4.940920 6.582733 36 H 6.208031 5.794532 4.341404 6.430613 6.653066 37 H 7.054616 4.629044 5.957239 5.383768 7.647077 38 H 3.702241 5.725624 5.152479 5.656119 3.169620 39 H 4.720159 7.344004 3.376333 7.484914 4.333995 40 H 5.113083 8.550807 2.165304 10.020298 6.412706 41 H 5.821050 9.491548 2.147122 9.899199 5.615848 42 H 1.080712 7.014807 5.213910 8.232120 3.158055 43 H 7.691023 1.079840 9.873215 2.951863 8.542318 44 H 3.144070 8.542279 6.316848 8.513528 1.081194 45 H 9.028928 2.735618 11.396898 2.167918 9.443163 46 H 7.407947 4.055271 8.919013 2.150473 7.064275 47 H 10.753203 5.077788 13.250775 3.414148 10.783724 48 H 9.452111 5.912822 11.208980 3.415002 8.791049 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753345 4.996411 6.856472 6.232740 7.070342 34 H 7.117397 6.553071 8.336066 7.858361 8.671132 35 H 6.285664 4.731312 7.230731 5.922850 7.081766 36 H 7.731055 6.403103 8.795909 7.649469 8.767218 37 H 6.553320 5.577631 7.656613 6.836454 7.786916 38 H 6.978558 5.313039 7.832412 6.386098 7.580468 39 H 8.873555 7.092431 9.763109 8.169994 9.456329 40 H 11.188940 10.286200 12.429105 11.619829 12.634223 41 H 11.280957 9.559389 12.219585 10.643005 11.935767 42 H 9.202431 8.555430 10.313703 9.738924 10.565190 43 H 2.923116 4.331290 4.262450 5.333451 5.311678 44 H 9.619089 8.170933 10.320235 8.979399 10.031840 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388511 3.254109 0.000000 34 H 10.032198 2.624873 1.777956 0.000000 35 H 8.326741 3.063759 4.292577 4.775866 0.000000 36 H 10.050934 2.499861 4.737026 4.549363 1.775348 37 H 9.100875 2.477809 4.869335 4.902254 1.773625 38 H 8.746999 4.050809 2.622736 3.475658 3.514520 39 H 10.606933 4.337832 4.556490 4.591402 3.577349 40 H 13.994374 4.506906 6.160137 4.655486 6.452801 41 H 13.083753 5.824364 6.625311 6.122599 5.582447 42 H 11.832932 4.954394 3.585674 2.555282 6.887870 43 H 6.648890 5.159655 4.729047 5.470120 5.943556 44 H 11.002323 7.017000 4.781237 5.205413 7.182503 45 H 4.589101 6.864609 5.939073 7.127586 6.753707 46 H 4.603572 5.596174 4.531296 6.060602 3.866321 47 H 2.682162 8.978487 7.733166 9.167145 8.252347 48 H 2.681942 8.070489 6.732041 8.385354 6.132750 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743398 2.432495 0.000000 40 H 4.946888 6.149104 6.084098 4.957009 0.000000 41 H 4.553046 6.318488 4.793073 2.499081 4.304681 42 H 6.468367 7.230132 4.530912 5.380117 4.748301 43 H 6.824790 5.582185 6.726569 8.406952 9.393129 44 H 7.344239 8.397217 3.696230 4.729291 7.238566 45 H 8.043335 6.772297 7.496509 9.374189 11.223464 46 H 5.569978 4.956401 4.420957 6.082818 9.537937 47 H 9.782865 8.574520 8.855625 10.817108 13.327624 48 H 7.892331 7.242957 6.477645 8.146235 11.963335 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538357 7.691124 0.000000 44 H 5.901000 4.174065 9.359454 0.000000 45 H 11.715414 9.233354 2.257614 10.081233 0.000000 46 H 8.546963 8.024810 4.805791 7.450393 4.302904 47 H 13.267605 11.113127 4.708521 11.232244 2.452906 48 H 10.589126 10.151488 6.355258 8.959281 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345522045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2430 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003331 -0.000002314 2 9 0.000000415 -0.000002840 -0.000000891 3 9 -0.000000074 0.000000829 -0.000000213 4 8 -0.000000234 0.000001532 0.000000594 5 7 -0.000000180 -0.000001353 0.000003219 6 7 0.000000182 -0.000000131 -0.000001450 7 7 -0.000000479 0.000000257 0.000004107 8 7 -0.000000444 -0.000001444 0.000005693 9 7 -0.000000451 0.000003451 0.000000014 10 6 0.000000020 -0.000000028 0.000000139 11 6 0.000000239 -0.000000511 -0.000001821 12 6 0.000000038 -0.000001560 0.000001424 13 6 -0.000000023 0.000000130 0.000000146 14 6 0.000000217 0.000001091 -0.000003141 15 6 0.000000341 -0.000001065 -0.000001878 16 6 0.000000152 -0.000001261 -0.000000318 17 6 -0.000000280 0.000001837 0.000000289 18 6 0.000000385 -0.000001022 -0.000001611 19 6 0.000000222 -0.000001027 -0.000000553 20 6 -0.000000384 0.000002047 0.000000271 21 6 -0.000000138 -0.000002281 0.000004176 22 6 0.000000562 -0.000002787 -0.000002130 23 6 -0.000000042 0.000000590 -0.000000021 24 6 0.000000137 -0.000000101 -0.000001289 25 6 -0.000000700 0.000000066 0.000005690 26 6 0.000000247 -0.000000939 -0.000001509 27 6 -0.000000150 0.000001689 -0.000000728 28 6 0.000000114 -0.000000057 -0.000001103 29 6 -0.000000310 0.000002616 -0.000000420 30 6 -0.000000156 0.000001761 -0.000000635 31 6 -0.000000244 0.000002732 -0.000000316 32 1 0.000000469 -0.000001612 -0.000002297 33 1 0.000000033 -0.000001630 0.000001557 34 1 0.000000242 -0.000002865 0.000000981 35 1 0.000000020 0.000002230 -0.000002689 36 1 0.000000166 0.000001511 -0.000003176 37 1 0.000000403 0.000000725 -0.000004459 38 1 -0.000000421 0.000001615 0.000001943 39 1 -0.000000398 0.000002941 0.000000672 40 1 0.000000392 -0.000002166 -0.000000851 41 1 -0.000000491 0.000003344 0.000000567 42 1 0.000000005 -0.000003595 0.000003843 43 1 0.000000738 -0.000003783 -0.000002317 44 1 -0.000000872 0.000001043 0.000006644 45 1 0.000000513 -0.000002317 -0.000001926 46 1 -0.000000218 0.000002364 -0.000000586 47 1 0.000000256 -0.000000703 -0.000001323 48 1 -0.000000502 0.000004009 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000022 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 19 20 21 27 DE= 8.19D-12 DEPred=-1.47D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00235 0.00277 0.00337 0.00520 Eigenvalues --- 0.00712 0.00962 0.01386 0.01416 0.01468 Eigenvalues --- 0.01730 0.01741 0.01864 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02398 Eigenvalues --- 0.02444 0.02527 0.02905 0.03753 0.04028 Eigenvalues --- 0.04800 0.04909 0.05303 0.05503 0.05555 Eigenvalues --- 0.05616 0.05713 0.05866 0.06186 0.06996 Eigenvalues --- 0.07959 0.08254 0.08308 0.09413 0.12694 Eigenvalues --- 0.14375 0.15251 0.15669 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16019 0.16060 0.16133 0.16246 0.17096 Eigenvalues --- 0.17871 0.18974 0.19655 0.20085 0.21978 Eigenvalues --- 0.22411 0.22735 0.22978 0.23855 0.23979 Eigenvalues --- 0.24143 0.24291 0.24814 0.24945 0.24995 Eigenvalues --- 0.25094 0.25536 0.25762 0.25935 0.26361 Eigenvalues --- 0.26611 0.27512 0.28458 0.28781 0.30435 Eigenvalues --- 0.31363 0.31724 0.33235 0.34256 0.34426 Eigenvalues --- 0.34537 0.34674 0.34695 0.34826 0.35092 Eigenvalues --- 0.35366 0.35437 0.35467 0.35534 0.35543 Eigenvalues --- 0.35631 0.35655 0.35752 0.35913 0.36111 Eigenvalues --- 0.36314 0.40645 0.40947 0.41162 0.41297 Eigenvalues --- 0.41952 0.42511 0.43977 0.44279 0.45100 Eigenvalues --- 0.45677 0.46116 0.46287 0.46854 0.47100 Eigenvalues --- 0.47193 0.48054 0.48486 0.49302 0.50452 Eigenvalues --- 0.51239 0.53127 0.53655 0.54623 0.59186 Eigenvalues --- 0.63087 0.64294 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.04920378D-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: 0.47813 0.52187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 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0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 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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 0.000002 0.000004 YES Predicted change in Energy=-6.320369D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779800 2.571932 2 9 0 -3.577694 -1.139219 1.743108 3 9 0 -7.049516 -1.127858 -1.420471 4 8 0 -0.882470 0.274172 -1.279904 5 7 0 -2.122129 2.064589 0.712177 6 7 0 1.551501 -1.020739 0.240372 7 7 0 -1.799249 2.770894 -0.407727 8 7 0 -3.447476 3.818501 0.734420 9 7 0 8.667872 0.997744 -1.656632 10 6 0 -1.573647 -0.217554 -0.146180 11 6 0 -0.893206 -1.575609 0.259517 12 6 0 -1.443064 0.809673 1.014526 13 6 0 -3.058494 -0.466912 -0.481491 14 6 0 -0.817697 -2.546677 -0.933212 15 6 0 0.479825 -1.401654 0.870024 16 6 0 -3.987531 -0.910859 0.464956 17 6 0 -3.547702 -0.259422 -1.777332 18 6 0 2.665981 -0.992365 1.062382 19 6 0 -5.327032 -1.140555 0.184216 20 6 0 -4.884653 -0.475822 -2.111450 21 6 0 -3.105028 2.705775 1.373443 22 6 0 2.426222 -1.373311 2.361536 23 6 0 -5.752032 -0.912986 -1.119049 24 6 0 3.961034 -0.571659 0.497260 25 6 0 -2.625303 3.807671 -0.347696 26 6 0 5.140652 -0.577509 1.264746 27 6 0 4.032668 -0.150518 -0.843026 28 6 0 6.350609 -0.175527 0.717272 29 6 0 5.237892 0.253432 -1.401976 30 6 0 6.408409 0.244281 -0.624115 31 6 0 7.654309 0.659628 -1.193587 32 1 0 -1.532779 -2.017348 1.027968 33 1 0 -0.384599 1.023915 1.175033 34 1 0 -1.874208 0.421599 1.936220 35 1 0 -0.168682 -2.145060 -1.712388 36 1 0 -1.810726 -2.717969 -1.355556 37 1 0 -0.414590 -3.508367 -0.604837 38 1 0 -1.072618 1.231547 -1.347319 39 1 0 -2.850940 0.073861 -2.536591 40 1 0 -6.007275 -1.482885 0.954259 41 1 0 -5.250593 -0.311694 -3.118334 42 1 0 -3.526837 2.336744 2.297473 43 1 0 3.115725 -1.435888 3.190224 44 1 0 -2.626799 4.576583 -1.107797 45 1 0 5.120104 -0.901355 2.299405 46 1 0 3.127997 -0.143712 -1.438572 47 1 0 7.252021 -0.185606 1.319925 48 1 0 5.279146 0.576642 -2.436376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154505 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346111 8.760558 3.148373 4.820520 7 N 6.013190 4.803951 6.617493 2.799070 1.362829 8 N 7.242627 5.060968 6.487273 4.816537 2.198464 9 N 9.384216 12.887155 15.862227 9.585119 11.098358 10 C 3.910790 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742046 2.980883 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433465 2.951292 14 C 3.921293 4.094047 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047365 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310321 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028649 4.436431 5.691539 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696605 21 C 6.043815 3.891535 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188615 5.935237 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190141 5.228123 6.633315 25 C 7.157709 5.454377 6.714459 4.048715 2.101155 26 C 4.723087 8.749509 12.494537 6.593830 7.748161 27 C 4.999937 8.098348 11.140172 4.952757 6.723607 28 C 6.100935 10.027574 13.602949 7.517205 8.763871 29 C 6.319801 9.462853 12.364817 6.121614 7.868916 30 C 6.794756 10.355679 13.551114 7.320373 8.824358 31 C 8.222136 11.748103 14.813813 8.545912 10.059055 32 H 2.777836 2.337566 6.100855 3.316661 4.136335 33 H 3.336448 3.898425 7.469129 2.614710 2.077559 34 H 3.494495 2.318471 6.360189 3.368789 2.063774 35 H 4.399896 4.957170 6.961737 2.559144 5.235992 36 H 4.789109 3.900814 5.475179 3.133734 5.219708 37 H 3.803861 4.596840 7.096078 3.870689 5.975622 38 H 5.272822 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879260 40 H 6.968351 2.577451 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952670 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236338 6.769725 44 H 8.089678 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718815 12.727467 7.086904 7.985365 46 H 4.934415 7.488686 10.225000 4.035299 6.088196 47 H 6.797115 10.879852 14.592174 8.552218 9.659576 48 H 7.142877 9.942630 12.487325 6.276497 8.179624 6 7 8 9 10 6 N 0.000000 7 N 5.101376 0.000000 8 N 6.975106 2.262440 0.000000 9 N 7.636468 10.689455 12.667101 0.000000 10 C 3.249782 3.008342 4.536124 10.423394 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594043 2.448685 3.626179 10.459516 1.555469 13 C 4.698922 3.474842 4.471522 11.875767 1.542525 14 C 3.052685 5.432875 7.086058 10.151959 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767716 12.973170 2.584762 17 C 5.536480 3.757089 4.790449 12.280687 2.561113 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879806 5.300480 5.331763 14.276498 3.879303 20 C 6.874015 4.792030 5.348427 13.639985 3.858983 21 C 6.070752 2.209495 1.328074 12.275989 3.633212 22 C 2.321374 6.534360 8.006419 7.792675 4.860387 23 C 7.429754 5.449903 5.579721 14.555876 4.346148 24 C 2.464449 6.721050 8.614857 5.408938 5.583198 25 C 6.411323 1.326980 1.359066 11.710884 4.165216 26 C 3.758696 7.884871 9.662406 4.843259 6.870378 27 C 2.843805 6.537231 8.613594 4.844128 5.649855 28 C 4.896248 8.738833 10.580880 3.518763 7.971270 29 C 4.232056 7.539728 9.628578 3.519036 6.942328 30 C 5.092855 8.590474 10.571620 2.595953 8.009678 31 C 6.490311 9.718270 11.702364 1.164493 9.328541 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966932 2.749237 4.169541 9.485054 2.168106 34 H 4.085551 3.319472 3.931722 11.152399 2.198919 35 H 2.834854 5.341112 7.231971 9.378967 2.853457 36 H 4.090495 5.570109 7.054954 11.121969 2.787628 37 H 3.281492 6.433137 8.042077 10.193255 3.518982 38 H 3.805202 1.944329 4.082391 9.748205 1.947732 39 H 5.318944 3.593341 5.007764 11.589259 2.725888 40 H 7.606465 6.136540 5.891145 15.110600 4.740157 41 H 7.619195 5.362976 5.929035 14.056133 4.728900 42 H 6.426031 3.239006 2.155235 12.889484 4.038666 43 H 3.364635 7.402651 8.758720 7.761503 5.882698 44 H 7.113773 2.106051 2.154522 11.860814 5.001758 45 H 4.121746 8.288029 9.906041 5.643001 7.159244 46 H 2.464421 5.816813 7.978588 5.660450 4.876596 47 H 5.861638 9.677352 11.439183 3.502120 8.946670 48 H 4.859212 7.683347 9.834507 3.502684 7.268873 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400564 3.660191 4.953197 18 C 3.694939 4.487079 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642330 6.243915 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559822 24 C 4.962669 5.601777 7.088208 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632346 6.185607 26 C 6.197913 6.732918 8.383768 6.649102 4.749560 27 C 5.245066 5.861408 7.107418 5.410707 4.137943 28 C 7.392065 7.861317 9.489634 7.728587 5.999402 29 C 6.610318 7.126293 8.378318 6.688087 5.526346 30 C 7.576700 8.040550 9.494651 7.752522 6.331640 31 C 8.953647 9.362717 10.795384 9.062178 7.744714 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161877 5.107982 3.433495 5.623693 6.488156 41 H 5.656340 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662736 43 H 4.967906 5.527998 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385582 6.903166 8.649369 6.958044 4.881149 46 H 4.593899 5.274583 6.268424 4.647379 3.731601 47 H 8.330743 8.757188 10.470480 8.704690 6.895202 48 H 7.070923 7.559836 8.627098 7.013281 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349222 6.861308 4.598458 5.043224 22 C 6.704260 7.352465 1.374921 8.056540 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955865 7.851902 1.474286 9.310736 9.222837 25 C 4.978012 4.408619 7.281920 5.662792 5.154009 26 C 9.169215 9.211021 2.517350 10.538357 10.579025 27 C 8.161650 7.638507 2.491409 9.467808 9.012954 28 C 10.367329 10.208165 3.789830 11.729566 11.589778 29 C 9.484168 8.808551 3.773566 10.773895 10.173548 30 C 10.516463 10.035326 4.287113 11.844482 11.413324 31 C 11.863795 11.254797 5.718557 13.177792 12.623680 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658430 5.485827 5.770674 34 H 2.899344 4.129751 4.834895 4.175145 5.123649 35 H 4.565927 3.870093 4.130782 5.587013 5.018564 36 H 3.364281 3.039644 5.372619 4.150125 3.879127 37 H 4.545042 4.663344 4.312749 5.510102 5.607822 38 H 4.046105 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831620 7.138587 4.449513 5.403036 43 H 7.626204 8.394161 2.219616 8.966797 9.645493 44 H 5.868319 4.968227 7.983507 6.453389 5.624235 45 H 9.290549 9.600141 2.749769 10.661796 10.942207 46 H 7.405584 6.685290 2.681127 8.666871 8.047709 47 H 11.295330 11.235322 4.663577 12.666267 12.615760 48 H 9.823527 8.890814 4.640229 11.059262 10.223310 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838272 2.544370 9.852543 0.000000 25 C 2.099198 7.726605 5.714545 7.954390 0.000000 26 C 8.875979 3.033872 11.155518 1.407326 9.063102 27 C 8.001116 3.787494 9.818244 1.406719 7.761520 28 C 9.906641 4.420306 12.263354 2.432158 9.877602 29 C 9.128048 4.971500 11.055271 2.432744 8.693328 30 C 10.027696 5.233406 12.225407 2.812986 9.715046 31 C 11.248987 6.641132 13.498469 4.244445 10.784068 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204490 3.880102 6.150101 4.678649 3.884425 34 H 2.655013 4.679348 5.114030 6.091570 4.152818 35 H 6.455624 4.891419 5.748379 4.940920 6.582733 36 H 6.208031 5.794532 4.341405 6.430613 6.653066 37 H 7.054616 4.629044 5.957240 5.383768 7.647077 38 H 3.702241 5.725625 5.152479 5.656119 3.169620 39 H 4.720159 7.344004 3.376333 7.484914 4.333995 40 H 5.113084 8.550807 2.165304 10.020297 6.412707 41 H 5.821050 9.491548 2.147122 9.899200 5.615848 42 H 1.080712 7.014808 5.213910 8.232119 3.158055 43 H 7.691023 1.079840 9.873215 2.951863 8.542318 44 H 3.144070 8.542279 6.316848 8.513527 1.081194 45 H 9.028931 2.735618 11.396899 2.167918 9.443167 46 H 7.407942 4.055271 8.919013 2.150473 7.064269 47 H 10.753205 5.077788 13.250776 3.414148 10.783726 48 H 9.452106 5.912822 11.208980 3.415002 8.791043 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101644 7.543412 8.420619 33 H 5.753346 4.996409 6.856473 6.232738 7.070341 34 H 7.117398 6.553069 8.336067 7.858359 8.671131 35 H 6.285664 4.731314 7.230730 5.922851 7.081766 36 H 7.731054 6.403104 8.795908 7.649470 8.767218 37 H 6.553319 5.577633 7.656612 6.836455 7.786916 38 H 6.978559 5.313037 7.832413 6.386097 7.580468 39 H 8.873556 7.092431 9.763110 8.169994 9.456329 40 H 11.188940 10.286199 12.429105 11.619829 12.634223 41 H 11.280958 9.559390 12.219586 10.643005 11.935768 42 H 9.202432 8.555427 10.313704 9.738921 10.565188 43 H 2.923116 4.331290 4.262450 5.333451 5.311678 44 H 9.619091 8.170929 10.320236 8.979395 10.031838 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388510 3.254109 0.000000 34 H 10.032198 2.624873 1.777956 0.000000 35 H 8.326741 3.063759 4.292577 4.775866 0.000000 36 H 10.050934 2.499862 4.737026 4.549363 1.775348 37 H 9.100876 2.477809 4.869335 4.902254 1.773625 38 H 8.746998 4.050809 2.622736 3.475658 3.514519 39 H 10.606934 4.337832 4.556490 4.591402 3.577349 40 H 13.994373 4.506905 6.160136 4.655486 6.452802 41 H 13.083753 5.824364 6.625312 6.122598 5.582448 42 H 11.832931 4.954395 3.585674 2.555282 6.887870 43 H 6.648890 5.159655 4.729047 5.470121 5.943556 44 H 11.002321 7.017001 4.781237 5.205413 7.182503 45 H 4.589101 6.864608 5.939076 7.127588 6.753706 46 H 4.603572 5.596174 4.531292 6.060599 3.866324 47 H 2.682162 8.978487 7.733168 9.167146 8.252345 48 H 2.681942 8.070489 6.732038 8.385351 6.132752 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743399 2.432495 0.000000 40 H 4.946888 6.149104 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468368 7.230132 4.530912 5.380117 4.748301 43 H 6.824790 5.582185 6.726569 8.406952 9.393129 44 H 7.344239 8.397217 3.696230 4.729291 7.238567 45 H 8.043334 6.772295 7.496511 9.374190 11.223465 46 H 5.569980 4.956404 4.420953 6.082818 9.537936 47 H 9.782864 8.574519 8.855627 10.817109 13.327624 48 H 7.892332 7.242960 6.477642 8.146234 11.963334 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538358 7.691124 0.000000 44 H 5.901000 4.174065 9.359454 0.000000 45 H 11.715415 9.233357 2.257614 10.081237 0.000000 46 H 8.546963 8.024806 4.805791 7.450387 4.302904 47 H 13.267606 11.113129 4.708521 11.232246 2.452906 48 H 10.589126 10.151484 6.355258 8.959275 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345347648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1653 827. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 724. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000683 -0.000003323 -0.000002331 2 9 0.000000426 -0.000002855 -0.000000842 3 9 -0.000000086 0.000000818 -0.000000214 4 8 -0.000000251 0.000001551 0.000000619 5 7 -0.000000180 -0.000001310 0.000003224 6 7 0.000000167 -0.000000124 -0.000001469 7 7 -0.000000478 0.000000280 0.000004098 8 7 -0.000000467 -0.000001487 0.000005722 9 7 -0.000000456 0.000003438 0.000000013 10 6 -0.000000002 -0.000000051 0.000000116 11 6 0.000000251 -0.000000505 -0.000001816 12 6 0.000000039 -0.000001575 0.000001429 13 6 -0.000000032 0.000000158 0.000000063 14 6 0.000000214 0.000001102 -0.000003131 15 6 0.000000352 -0.000001084 -0.000001860 16 6 0.000000207 -0.000001234 -0.000000369 17 6 -0.000000275 0.000001824 0.000000348 18 6 0.000000347 -0.000001025 -0.000001637 19 6 0.000000199 -0.000001050 -0.000000518 20 6 -0.000000319 0.000002059 0.000000289 21 6 -0.000000170 -0.000002303 0.000004214 22 6 0.000000566 -0.000002785 -0.000002105 23 6 -0.000000050 0.000000612 -0.000000093 24 6 0.000000144 -0.000000088 -0.000001289 25 6 -0.000000657 0.000000059 0.000005652 26 6 0.000000248 -0.000000881 -0.000001482 27 6 -0.000000136 0.000001639 -0.000000748 28 6 0.000000117 0.000000002 -0.000001100 29 6 -0.000000298 0.000002559 -0.000000447 30 6 -0.000000174 0.000001750 -0.000000619 31 6 -0.000000223 0.000002738 -0.000000318 32 1 0.000000467 -0.000001610 -0.000002299 33 1 0.000000031 -0.000001629 0.000001552 34 1 0.000000248 -0.000002867 0.000000990 35 1 0.000000018 0.000002228 -0.000002690 36 1 0.000000168 0.000001512 -0.000003175 37 1 0.000000405 0.000000724 -0.000004461 38 1 -0.000000417 0.000001608 0.000001938 39 1 -0.000000425 0.000002933 0.000000690 40 1 0.000000374 -0.000002175 -0.000000844 41 1 -0.000000488 0.000003342 0.000000579 42 1 0.000000016 -0.000003594 0.000003824 43 1 0.000000737 -0.000003785 -0.000002306 44 1 -0.000000873 0.000001053 0.000006640 45 1 0.000000503 -0.000002276 -0.000001915 46 1 -0.000000217 0.000002326 -0.000000597 47 1 0.000000243 -0.000000666 -0.000001317 48 1 -0.000000493 0.000003967 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000057 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 19 20 21 28 Trust test= 0.00D+00 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00012 0.00235 0.00280 0.00371 0.00528 Eigenvalues --- 0.00710 0.00962 0.01380 0.01413 0.01467 Eigenvalues --- 0.01728 0.01742 0.01866 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02252 0.02400 Eigenvalues --- 0.02444 0.02538 0.02904 0.03752 0.04309 Eigenvalues --- 0.04817 0.04997 0.05331 0.05508 0.05618 Eigenvalues --- 0.05697 0.05796 0.05865 0.06224 0.07034 Eigenvalues --- 0.07967 0.08278 0.08330 0.09420 0.12743 Eigenvalues --- 0.14774 0.15283 0.15881 0.15964 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16020 0.16066 0.16141 0.16395 0.17097 Eigenvalues --- 0.17863 0.18996 0.19812 0.20459 0.21995 Eigenvalues --- 0.22422 0.22761 0.23107 0.23926 0.24059 Eigenvalues --- 0.24237 0.24304 0.24827 0.24993 0.24995 Eigenvalues --- 0.25103 0.25541 0.25766 0.25968 0.26391 Eigenvalues --- 0.26883 0.27526 0.28507 0.28949 0.30594 Eigenvalues --- 0.31591 0.32120 0.33267 0.34283 0.34429 Eigenvalues --- 0.34539 0.34672 0.34694 0.34850 0.35113 Eigenvalues --- 0.35397 0.35438 0.35495 0.35534 0.35567 Eigenvalues --- 0.35637 0.35661 0.35832 0.35949 0.36147 Eigenvalues --- 0.36485 0.40699 0.41132 0.41199 0.41539 Eigenvalues --- 0.41971 0.42535 0.43991 0.44562 0.45227 Eigenvalues --- 0.45758 0.46149 0.46329 0.46914 0.47107 Eigenvalues --- 0.47212 0.48085 0.48564 0.49487 0.50997 Eigenvalues --- 0.51247 0.53495 0.53719 0.54636 0.59254 Eigenvalues --- 0.63249 0.64535 1.25697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.97807374D-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: 0.13766 0.86234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 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0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00599 -0.00000 -0.00000 0.00000 -0.00000 0.00599 D103 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 -0.00000 -0.00000 0.00000 -0.00000 -3.13612 D105 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 -0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.296236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779798 2.571932 2 9 0 -3.577694 -1.139220 1.743108 3 9 0 -7.049516 -1.127859 -1.420471 4 8 0 -0.882470 0.274174 -1.279904 5 7 0 -2.122130 2.064589 0.712178 6 7 0 1.551502 -1.020739 0.240372 7 7 0 -1.799250 2.770894 -0.407726 8 7 0 -3.447478 3.818500 0.734421 9 7 0 8.667874 0.997741 -1.656632 10 6 0 -1.573647 -0.217553 -0.146180 11 6 0 -0.893206 -1.575609 0.259516 12 6 0 -1.443064 0.809673 1.014526 13 6 0 -3.058494 -0.466912 -0.481491 14 6 0 -0.817696 -2.546676 -0.933214 15 6 0 0.479826 -1.401653 0.870024 16 6 0 -3.987531 -0.910860 0.464956 17 6 0 -3.547702 -0.259421 -1.777332 18 6 0 2.665981 -0.992365 1.062381 19 6 0 -5.327032 -1.140556 0.184216 20 6 0 -4.884653 -0.475822 -2.111450 21 6 0 -3.105030 2.705774 1.373444 22 6 0 2.426221 -1.373310 2.361536 23 6 0 -5.752032 -0.912986 -1.119049 24 6 0 3.961034 -0.571659 0.497260 25 6 0 -2.625304 3.807672 -0.347694 26 6 0 5.140651 -0.577506 1.264747 27 6 0 4.032669 -0.150521 -0.843027 28 6 0 6.350609 -0.175525 0.717273 29 6 0 5.237893 0.253428 -1.401978 30 6 0 6.408410 0.244279 -0.624116 31 6 0 7.654310 0.659625 -1.193587 32 1 0 -1.532779 -2.017348 1.027967 33 1 0 -0.384599 1.023915 1.175034 34 1 0 -1.874209 0.421599 1.936221 35 1 0 -0.168682 -2.145058 -1.712389 36 1 0 -1.810725 -2.717968 -1.355557 37 1 0 -0.414589 -3.508366 -0.604839 38 1 0 -1.072619 1.231548 -1.347319 39 1 0 -2.850941 0.073863 -2.536591 40 1 0 -6.007275 -1.482887 0.954259 41 1 0 -5.250593 -0.311693 -3.118334 42 1 0 -3.526839 2.336743 2.297474 43 1 0 3.115725 -1.435887 3.190224 44 1 0 -2.626800 4.576584 -1.107795 45 1 0 5.120103 -0.901349 2.299407 46 1 0 3.127999 -0.143717 -1.438574 47 1 0 7.252020 -0.185601 1.319926 48 1 0 5.279148 0.576635 -2.436379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154504 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346111 8.760558 3.148373 4.820521 7 N 6.013189 4.803951 6.617494 2.799070 1.362829 8 N 7.242626 5.060968 6.487273 4.816536 2.198464 9 N 9.384217 12.887155 15.862228 9.585121 11.098361 10 C 3.910790 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742044 2.980883 6.412140 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951292 14 C 3.921294 4.094046 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047365 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310321 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282391 10.028649 4.436431 5.691539 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696605 21 C 6.043814 3.891535 6.169414 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188615 5.935237 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190141 5.228123 6.633316 25 C 7.157708 5.454378 6.714459 4.048715 2.101155 26 C 4.723087 8.749509 12.494537 6.593830 7.748160 27 C 4.999937 8.098349 11.140173 4.952759 6.723610 28 C 6.100934 10.027574 13.602949 7.517205 8.763871 29 C 6.319801 9.462855 12.364818 6.121616 7.868920 30 C 6.794756 10.355680 13.551115 7.320375 8.824360 31 C 8.222136 11.748104 14.813814 8.545913 10.059058 32 H 2.777836 2.337566 6.100854 3.316661 4.136335 33 H 3.336447 3.898425 7.469129 2.614710 2.077559 34 H 3.494494 2.318471 6.360188 3.368789 2.063774 35 H 4.399896 4.957170 6.961737 2.559144 5.235992 36 H 4.789110 3.900813 5.475179 3.133734 5.219708 37 H 3.803862 4.596840 7.096078 3.870689 5.975622 38 H 5.272821 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879260 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486968 42 H 5.952669 3.520259 6.183513 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236338 6.769724 44 H 8.089677 6.457729 7.224877 4.645755 3.142787 45 H 4.451946 8.718814 12.727467 7.086903 7.985363 46 H 4.934415 7.488687 10.225002 4.035302 6.088202 47 H 6.797115 10.879852 14.592174 8.552218 9.659576 48 H 7.142877 9.942631 12.487326 6.276500 8.179629 6 7 8 9 10 6 N 0.000000 7 N 5.101377 0.000000 8 N 6.975107 2.262440 0.000000 9 N 7.636468 10.689458 12.667106 0.000000 10 C 3.249783 3.008342 4.536124 10.423395 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594043 2.448685 3.626179 10.459518 1.555469 13 C 4.698923 3.474842 4.471522 11.875769 1.542525 14 C 3.052685 5.432875 7.086058 10.151959 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544673 4.370980 4.767716 12.973171 2.584762 17 C 5.536480 3.757089 4.790448 12.280689 2.561114 18 C 1.385124 6.021762 7.786293 6.883042 4.476092 19 C 6.879806 5.300480 5.331763 14.276499 3.879303 20 C 6.874016 4.792031 5.348426 13.639987 3.858983 21 C 6.070753 2.209495 1.328074 12.275993 3.633212 22 C 2.321374 6.534359 8.006419 7.792675 4.860387 23 C 7.429754 5.449903 5.579721 14.555877 4.346148 24 C 2.464449 6.721051 8.614859 5.408938 5.583198 25 C 6.411324 1.326980 1.359066 11.710888 4.165216 26 C 3.758696 7.884870 9.662405 4.843259 6.870378 27 C 2.843805 6.537235 8.613598 4.844129 5.649856 28 C 4.896248 8.738833 10.580881 3.518764 7.971271 29 C 4.232056 7.539732 9.628583 3.519036 6.942330 30 C 5.092855 8.590477 10.571623 2.595953 8.009679 31 C 6.490311 9.718273 11.702367 1.164493 9.328543 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966933 2.749236 4.169541 9.485056 2.168106 34 H 4.085552 3.319472 3.931722 11.152401 2.198919 35 H 2.834854 5.341113 7.231971 9.378966 2.853457 36 H 4.090494 5.570110 7.054954 11.121968 2.787628 37 H 3.281491 6.433137 8.042077 10.193253 3.518982 38 H 3.805202 1.944329 4.082391 9.748207 1.947732 39 H 5.318945 3.593341 5.007763 11.589261 2.725888 40 H 7.606465 6.136540 5.891145 15.110601 4.740157 41 H 7.619196 5.362976 5.929034 14.056134 4.728900 42 H 6.426032 3.239006 2.155235 12.889488 4.038666 43 H 3.364635 7.402650 8.758720 7.761503 5.882698 44 H 7.113774 2.106051 2.154522 11.860818 5.001758 45 H 4.121746 8.288026 9.906038 5.643002 7.159243 46 H 2.464420 5.816819 7.978594 5.660450 4.876598 47 H 5.861638 9.677352 11.439183 3.502120 8.946669 48 H 4.859212 7.683353 9.834514 3.502684 7.268876 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595477 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487080 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713472 6.206770 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642329 6.243914 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559822 24 C 4.962669 5.601778 7.088209 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632346 6.185607 26 C 6.197913 6.732918 8.383768 6.649103 4.749560 27 C 5.245066 5.861411 7.107420 5.410706 4.137943 28 C 7.392065 7.861318 9.489635 7.728587 5.999402 29 C 6.610319 7.126296 8.378319 6.688085 5.526346 30 C 7.576700 8.040551 9.494652 7.752521 6.331640 31 C 8.953648 9.362719 10.795386 9.062177 7.744714 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161876 5.107982 3.433495 5.623693 6.488156 41 H 5.656340 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975232 6.451711 5.662736 43 H 4.967906 5.527997 7.248543 5.805893 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385582 6.903164 8.649369 6.958045 4.881149 46 H 4.593899 5.274587 6.268425 4.647376 3.731601 47 H 8.330744 8.757187 10.470480 8.704690 6.895202 48 H 7.070923 7.559840 8.627100 7.013279 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349222 6.861309 4.598458 5.043223 22 C 6.704260 7.352465 1.374921 8.056540 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955865 7.851903 1.474286 9.310736 9.222838 25 C 4.978012 4.408619 7.281920 5.662793 5.154009 26 C 9.169215 9.211021 2.517350 10.538357 10.579026 27 C 8.161651 7.638509 2.491409 9.467809 9.012955 28 C 10.367329 10.208166 3.789829 11.729566 11.589779 29 C 9.484169 8.808552 3.773566 10.773897 10.173549 30 C 10.516464 10.035327 4.287113 11.844483 11.413325 31 C 11.863796 11.254798 5.718557 13.177793 12.623681 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658431 5.485827 5.770674 34 H 2.899344 4.129751 4.834895 4.175145 5.123649 35 H 4.565926 3.870093 4.130783 5.587012 5.018564 36 H 3.364281 3.039644 5.372619 4.150125 3.879127 37 H 4.545042 4.663344 4.312749 5.510102 5.607823 38 H 4.046105 2.921290 4.972884 5.106125 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831619 7.138587 4.449513 5.403036 43 H 7.626203 8.394161 2.219616 8.966797 9.645493 44 H 5.868320 4.968227 7.983507 6.453389 5.624236 45 H 9.290549 9.600141 2.749769 10.661795 10.942206 46 H 7.405585 6.685292 2.681127 8.666872 8.047711 47 H 11.295330 11.235322 4.663577 12.666267 12.615761 48 H 9.823529 8.890816 4.640229 11.059264 10.223312 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838273 2.544370 9.852544 0.000000 25 C 2.099198 7.726604 5.714545 7.954391 0.000000 26 C 8.875979 3.033872 11.155518 1.407326 9.063102 27 C 8.001120 3.787494 9.818245 1.406719 7.761524 28 C 9.906642 4.420306 12.263354 2.432158 9.877603 29 C 9.128052 4.971500 11.055272 2.432744 8.693333 30 C 10.027699 5.233406 12.225407 2.812986 9.715049 31 C 11.248990 6.641132 13.498470 4.244445 10.784072 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204490 3.880102 6.150101 4.678650 3.884425 34 H 2.655013 4.679347 5.114030 6.091570 4.152818 35 H 6.455624 4.891419 5.748379 4.940919 6.582733 36 H 6.208031 5.794532 4.341405 6.430612 6.653066 37 H 7.054616 4.629044 5.957240 5.383767 7.647077 38 H 3.702241 5.725624 5.152480 5.656119 3.169620 39 H 4.720158 7.344004 3.376333 7.484915 4.333995 40 H 5.113084 8.550807 2.165304 10.020298 6.412707 41 H 5.821050 9.491548 2.147122 9.899201 5.615848 42 H 1.080712 7.014807 5.213909 8.232121 3.158055 43 H 7.691023 1.079840 9.873215 2.951863 8.542317 44 H 3.144070 8.542278 6.316849 8.513528 1.081194 45 H 9.028929 2.735618 11.396899 2.167918 9.443164 46 H 7.407948 4.055271 8.919015 2.150473 7.064275 47 H 10.753204 5.077788 13.250776 3.414148 10.783725 48 H 9.452112 5.912822 11.208982 3.415002 8.791050 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101644 7.543412 8.420619 33 H 5.753346 4.996412 6.856474 6.232741 7.070343 34 H 7.117398 6.553072 8.336067 7.858362 8.671133 35 H 6.285664 4.731312 7.230730 5.922849 7.081766 36 H 7.731055 6.403103 8.795909 7.649469 8.767217 37 H 6.553319 5.577631 7.656612 6.836453 7.786915 38 H 6.978559 5.313040 7.832413 6.386100 7.580470 39 H 8.873556 7.092432 9.763111 8.169996 9.456330 40 H 11.188940 10.286200 12.429105 11.619830 12.634223 41 H 11.280958 9.559391 12.219587 10.643007 11.935769 42 H 9.202432 8.555431 10.313704 9.738926 10.565191 43 H 2.923116 4.331290 4.262450 5.333451 5.311678 44 H 9.619090 8.170934 10.320237 8.979400 10.031841 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388512 3.254109 0.000000 34 H 10.032200 2.624874 1.777956 0.000000 35 H 8.326740 3.063759 4.292577 4.775866 0.000000 36 H 10.050933 2.499862 4.737026 4.549363 1.775348 37 H 9.100875 2.477809 4.869335 4.902254 1.773625 38 H 8.747001 4.050809 2.622736 3.475658 3.514519 39 H 10.606935 4.337832 4.556490 4.591401 3.577350 40 H 13.994374 4.506905 6.160136 4.655486 6.452802 41 H 13.083755 5.824364 6.625312 6.122598 5.582449 42 H 11.832934 4.954395 3.585674 2.555282 6.887870 43 H 6.648890 5.159655 4.729047 5.470120 5.943556 44 H 11.002325 7.017001 4.781237 5.205413 7.182503 45 H 4.589102 6.864608 5.939074 7.127587 6.753707 46 H 4.603572 5.596174 4.531297 6.060602 3.866321 47 H 2.682163 8.978487 7.733167 9.167146 8.252346 48 H 2.681942 8.070489 6.732042 8.385355 6.132750 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743399 2.432495 0.000000 40 H 4.946888 6.149104 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748300 43 H 6.824790 5.582185 6.726568 8.406952 9.393129 44 H 7.344239 8.397217 3.696230 4.729291 7.238567 45 H 8.043335 6.772296 7.496510 9.374190 11.223464 46 H 5.569978 4.956401 4.420958 6.082820 9.537937 47 H 9.782865 8.574520 8.855626 10.817110 13.327624 48 H 7.892331 7.242956 6.477646 8.146236 11.963335 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538358 7.691124 0.000000 44 H 5.901000 4.174065 9.359453 0.000000 45 H 11.715415 9.233355 2.257614 10.081234 0.000000 46 H 8.546965 8.024811 4.805791 7.450393 4.302904 47 H 13.267607 11.113128 4.708521 11.232245 2.452906 48 H 10.589128 10.151490 6.355258 8.959282 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2344826856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2432 789. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 A.U. after 1 cycles NFock= 1 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 0.000000699 -0.000003341 -0.000002336 2 9 0.000000436 -0.000002839 -0.000000829 3 9 -0.000000068 0.000000832 -0.000000201 4 8 -0.000000261 0.000001521 0.000000617 5 7 -0.000000200 -0.000001281 0.000003211 6 7 0.000000178 -0.000000084 -0.000001486 7 7 -0.000000498 0.000000203 0.000004072 8 7 -0.000000412 -0.000001486 0.000005724 9 7 -0.000000426 0.000003513 0.000000002 10 6 0.000000019 -0.000000039 0.000000115 11 6 0.000000245 -0.000000497 -0.000001811 12 6 0.000000020 -0.000001550 0.000001433 13 6 -0.000000023 0.000000157 0.000000045 14 6 0.000000213 0.000001086 -0.000003127 15 6 0.000000344 -0.000001088 -0.000001836 16 6 0.000000174 -0.000001249 -0.000000357 17 6 -0.000000274 0.000001805 0.000000325 18 6 0.000000326 -0.000001049 -0.000001616 19 6 0.000000199 -0.000001020 -0.000000537 20 6 -0.000000314 0.000002045 0.000000300 21 6 -0.000000163 -0.000002298 0.000004258 22 6 0.000000565 -0.000002797 -0.000002116 23 6 -0.000000065 0.000000607 -0.000000087 24 6 0.000000151 -0.000000100 -0.000001301 25 6 -0.000000677 0.000000073 0.000005650 26 6 0.000000304 -0.000000991 -0.000001523 27 6 -0.000000133 0.000001746 -0.000000736 28 6 0.000000141 -0.000000072 -0.000001189 29 6 -0.000000275 0.000002672 -0.000000380 30 6 -0.000000132 0.000001769 -0.000000627 31 6 -0.000000370 0.000002646 -0.000000250 32 1 0.000000462 -0.000001607 -0.000002295 33 1 0.000000034 -0.000001635 0.000001549 34 1 0.000000248 -0.000002868 0.000000997 35 1 0.000000025 0.000002228 -0.000002696 36 1 0.000000161 0.000001515 -0.000003177 37 1 0.000000402 0.000000727 -0.000004455 38 1 -0.000000417 0.000001624 0.000001932 39 1 -0.000000428 0.000002917 0.000000695 40 1 0.000000371 -0.000002164 -0.000000843 41 1 -0.000000480 0.000003337 0.000000581 42 1 0.000000023 -0.000003582 0.000003820 43 1 0.000000733 -0.000003787 -0.000002306 44 1 -0.000000867 0.000001055 0.000006625 45 1 0.000000515 -0.000002341 -0.000001934 46 1 -0.000000232 0.000002379 -0.000000580 47 1 0.000000237 -0.000000721 -0.000001338 48 1 -0.000000512 0.000004026 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001811 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 0.000000060 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 19 20 21 29 DE= -1.00D-11 DEPred=-3.30D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 5.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00026 0.00241 0.00284 0.00338 0.00528 Eigenvalues --- 0.00719 0.00963 0.01368 0.01435 0.01477 Eigenvalues --- 0.01726 0.01751 0.01866 0.01999 0.02018 Eigenvalues --- 0.02081 0.02086 0.02108 0.02116 0.02130 Eigenvalues --- 0.02134 0.02142 0.02162 0.02168 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02252 0.02396 Eigenvalues --- 0.02444 0.02530 0.02919 0.03760 0.03897 Eigenvalues --- 0.04750 0.04871 0.05299 0.05469 0.05510 Eigenvalues --- 0.05617 0.05703 0.05898 0.06201 0.06999 Eigenvalues --- 0.07961 0.08239 0.08316 0.09412 0.12593 Eigenvalues --- 0.14061 0.15065 0.15512 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16021 0.16057 0.16134 0.16237 0.17041 Eigenvalues --- 0.17866 0.18881 0.19369 0.20026 0.21966 Eigenvalues --- 0.22400 0.22731 0.22833 0.23793 0.23966 Eigenvalues --- 0.24176 0.24293 0.24802 0.24922 0.24995 Eigenvalues --- 0.25090 0.25537 0.25772 0.25943 0.26267 Eigenvalues --- 0.26545 0.27594 0.28426 0.28744 0.30235 Eigenvalues --- 0.31199 0.31738 0.33795 0.34249 0.34426 Eigenvalues --- 0.34536 0.34678 0.34727 0.34827 0.35081 Eigenvalues --- 0.35368 0.35436 0.35454 0.35534 0.35582 Eigenvalues --- 0.35637 0.35656 0.35746 0.35902 0.36092 Eigenvalues --- 0.36718 0.40636 0.40917 0.41196 0.41285 Eigenvalues --- 0.41964 0.42485 0.43862 0.44291 0.45150 Eigenvalues --- 0.45692 0.46080 0.46266 0.46889 0.47112 Eigenvalues --- 0.47170 0.48073 0.48497 0.49378 0.50260 Eigenvalues --- 0.51189 0.53017 0.53671 0.54635 0.59335 Eigenvalues --- 0.62936 0.64523 1.25393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.16624293D-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: 0.53987 0.46013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 0.00000 1.90666 A5 2.27510 0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 -0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -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 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.609204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779819 2.571928 2 9 0 -3.577693 -1.139211 1.743112 3 9 0 -7.049521 -1.127850 -1.420460 4 8 0 -0.882470 0.274162 -1.279910 5 7 0 -2.122119 2.064588 0.712169 6 7 0 1.551498 -1.020742 0.240373 7 7 0 -1.799239 2.770888 -0.407739 8 7 0 -3.447456 3.818507 0.734411 9 7 0 8.667862 0.997775 -1.656622 10 6 0 -1.573646 -0.217559 -0.146183 11 6 0 -0.893208 -1.575615 0.259516 12 6 0 -1.443057 0.809671 1.014520 13 6 0 -3.058495 -0.466914 -0.481490 14 6 0 -0.817702 -2.546685 -0.933211 15 6 0 0.479823 -1.401663 0.870023 16 6 0 -3.987532 -0.910855 0.464960 17 6 0 -3.547704 -0.259427 -1.777331 18 6 0 2.665979 -0.992373 1.062381 19 6 0 -5.327034 -1.140547 0.184224 20 6 0 -4.884657 -0.475824 -2.111446 21 6 0 -3.105012 2.705781 1.373436 22 6 0 2.426221 -1.373328 2.361534 23 6 0 -5.752036 -0.912981 -1.119041 24 6 0 3.961030 -0.571660 0.497262 25 6 0 -2.625287 3.807670 -0.347708 26 6 0 5.140649 -0.577515 1.264746 27 6 0 4.032662 -0.150506 -0.843021 28 6 0 6.350605 -0.175526 0.717274 29 6 0 5.237884 0.253452 -1.401969 30 6 0 6.408403 0.244295 -0.624110 31 6 0 7.654300 0.659651 -1.193579 32 1 0 -1.532783 -2.017351 1.027968 33 1 0 -0.384591 1.023909 1.175025 34 1 0 -1.874202 0.421600 1.936216 35 1 0 -0.168686 -2.145071 -1.712387 36 1 0 -1.810731 -2.717975 -1.355555 37 1 0 -0.414599 -3.508376 -0.604835 38 1 0 -1.072615 1.231537 -1.347327 39 1 0 -2.850943 0.073851 -2.536592 40 1 0 -6.007276 -1.482871 0.954270 41 1 0 -5.250598 -0.311699 -3.118330 42 1 0 -3.526820 2.336755 2.297469 43 1 0 3.115725 -1.435909 3.190221 44 1 0 -2.626781 4.576580 -1.107811 45 1 0 5.120104 -0.901371 2.299402 46 1 0 3.127990 -0.143696 -1.438565 47 1 0 7.252018 -0.185608 1.319925 48 1 0 5.279136 0.576672 -2.436366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289583 6.325971 0.000000 5 N 5.154514 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820510 7 N 6.013200 4.803950 6.617493 2.799070 1.362829 8 N 7.242636 5.060970 6.487279 4.816537 2.198464 9 N 9.384217 12.887146 15.862225 9.585112 11.098331 10 C 3.910795 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742054 2.980882 6.412140 2.421867 1.458547 13 C 5.065579 2.381261 4.152925 2.433465 2.951293 14 C 3.921289 4.094050 6.409841 2.842810 5.066816 15 C 1.766453 4.158679 7.874789 3.047367 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763262 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691532 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155891 4.696607 21 C 6.043824 3.891537 6.169419 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190140 5.228121 6.633302 25 C 7.157719 5.454378 6.714462 4.048715 2.101155 26 C 4.723088 8.749505 12.494536 6.593830 7.748151 27 C 4.999937 8.098341 11.140171 4.952750 6.723584 28 C 6.100935 10.027569 13.602948 7.517202 8.763857 29 C 6.319801 9.462846 12.364815 6.121606 7.868890 30 C 6.794756 10.355672 13.551113 7.320368 8.824336 31 C 8.222136 11.748095 14.813811 8.545905 10.059031 32 H 2.777835 2.337567 6.100853 3.316661 4.136336 33 H 3.336458 3.898425 7.469129 2.614711 2.077559 34 H 3.494503 2.318470 6.360188 3.368789 2.063774 35 H 4.399892 4.957173 6.961742 2.559142 5.235991 36 H 4.789106 3.900819 5.475182 3.133731 5.219708 37 H 3.803854 4.596843 7.096079 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775307 5.486970 42 H 5.952678 3.520262 6.183519 4.903522 2.135518 43 H 2.455651 6.854488 11.166266 6.236343 6.769729 44 H 8.089688 6.457729 7.224880 4.645755 3.142787 45 H 4.451947 8.718813 12.727467 7.086906 7.985362 46 H 4.934415 7.488678 10.224999 4.035289 6.088170 47 H 6.797116 10.879848 14.592173 8.552217 9.659564 48 H 7.142877 9.942621 12.487322 6.276486 8.179593 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636467 10.689427 12.667064 0.000000 10 C 3.249778 3.008341 4.536126 10.423385 0.000000 11 C 2.506959 4.489789 5.987175 10.085038 1.572229 12 C 3.594034 2.448685 3.626179 10.459497 1.555469 13 C 4.698920 3.474842 4.471526 11.875761 1.542525 14 C 3.052689 5.432874 7.086060 10.151968 2.572100 15 C 1.300018 4.923107 6.533918 8.898608 2.579053 16 C 5.544670 4.370979 4.767720 12.973164 2.584762 17 C 5.536479 3.757090 4.790454 12.280684 2.561114 18 C 1.385124 6.021757 7.786284 6.883042 4.476091 19 C 6.879805 5.300479 5.331767 14.276493 3.879303 20 C 6.874015 4.792031 5.348433 13.639983 3.858983 21 C 6.070742 2.209495 1.328074 12.275957 3.633214 22 C 2.321374 6.534363 8.006420 7.792675 4.860389 23 C 7.429753 5.449903 5.579727 14.555873 4.346148 24 C 2.464449 6.721038 8.614841 5.408938 5.583194 25 C 6.411314 1.326980 1.359066 11.710849 4.165216 26 C 3.758696 7.884862 9.662392 4.843259 6.870375 27 C 2.843804 6.537207 8.613566 4.844128 5.649847 28 C 4.896248 8.738819 10.580860 3.518764 7.971266 29 C 4.232056 7.539700 9.628545 3.519036 6.942319 30 C 5.092855 8.590452 10.571590 2.595953 8.009671 31 C 6.490311 9.718244 11.702330 1.164493 9.328534 32 H 3.335615 5.005945 6.148935 10.970468 2.149315 33 H 2.966921 2.749237 4.169540 9.485032 2.168106 34 H 4.085543 3.319472 3.931722 11.152380 2.198918 35 H 2.834858 5.341111 7.231972 9.378975 2.853457 36 H 4.090498 5.570108 7.054957 11.121976 2.787628 37 H 3.281499 6.433135 8.042078 10.193270 3.518982 38 H 3.805197 1.944328 4.082392 9.748189 1.947732 39 H 5.318943 3.593342 5.007769 11.589256 2.725888 40 H 7.606464 6.136539 5.891149 15.110594 4.740157 41 H 7.619196 5.362977 5.929042 14.056132 4.728900 42 H 6.426022 3.239006 2.155235 12.889452 4.038668 43 H 3.364635 7.402656 8.758724 7.761503 5.882701 44 H 7.113764 2.106051 2.154522 11.860776 5.001758 45 H 4.121746 8.288027 9.906035 5.643002 7.159244 46 H 2.464420 5.816784 7.978556 5.660450 4.876586 47 H 5.861638 9.677341 11.439165 3.502120 8.946666 48 H 4.859212 7.683313 9.834466 3.502684 7.268863 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831272 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487074 5.952247 4.305149 2.232442 19 C 4.455756 4.424705 2.458297 4.853860 5.853041 20 C 4.771024 4.823771 2.447796 4.713473 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201074 6.559821 24 C 4.962669 5.601767 7.088206 5.365003 3.598146 25 C 5.687581 3.498761 4.298562 6.632346 6.185607 26 C 6.197913 6.732911 8.383766 6.649105 4.749560 27 C 5.245066 5.861390 7.107413 5.410715 4.137943 28 C 7.392065 7.861306 9.489631 7.728591 5.999402 29 C 6.610319 7.126273 8.378312 6.688095 5.526345 30 C 7.576700 8.040533 9.494646 7.752529 6.331640 31 C 8.953648 9.362698 10.795379 9.062186 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752841 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137685 2.884443 3.975236 6.451714 5.662735 43 H 4.967906 5.528001 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100538 7.351473 7.021553 45 H 6.385582 6.903164 8.649369 6.958045 4.881149 46 H 4.593899 5.274562 6.268417 4.647389 3.731601 47 H 8.330744 8.757179 10.470478 8.704693 6.895202 48 H 7.070923 7.559813 8.627091 7.013292 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349227 6.861300 4.598462 5.043229 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310734 9.222837 25 C 4.978013 4.408623 7.281913 5.662794 5.154013 26 C 9.169213 9.211021 2.517350 10.538355 10.579025 27 C 8.161645 7.638504 2.491409 9.467804 9.012952 28 C 10.367325 10.208164 3.789830 11.729563 11.589778 29 C 9.484162 8.808547 3.773566 10.773891 10.173546 30 C 10.516458 10.035323 4.287113 11.844478 11.413323 31 C 11.863789 11.254793 5.718557 13.177788 12.623677 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658423 5.485827 5.770675 34 H 2.899343 4.129751 4.834889 4.175144 5.123649 35 H 4.565930 3.870095 4.130784 5.587017 5.018567 36 H 3.364285 3.039643 5.372620 4.150130 3.879127 37 H 4.545044 4.663343 4.312753 5.510104 5.607822 38 H 4.046106 2.921292 4.972882 5.106125 4.246249 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757301 4.831625 7.138578 4.449518 5.403042 43 H 7.626203 8.394163 2.219616 8.966796 9.645494 44 H 5.868321 4.968231 7.983501 6.453391 5.624239 45 H 9.290548 9.600143 2.749769 10.661795 10.942208 46 H 7.405578 6.685286 2.681127 8.666867 8.047707 47 H 11.295327 11.235321 4.663577 12.666265 12.615760 48 H 9.823520 8.890809 4.640229 11.059257 10.223307 21 22 23 24 25 21 C 0.000000 22 C 6.943343 0.000000 23 C 5.129777 8.900012 0.000000 24 C 7.838256 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714548 7.954375 0.000000 26 C 8.875966 3.033873 11.155517 1.407326 9.063091 27 C 8.001091 3.787494 9.818241 1.406719 7.761493 28 C 9.906623 4.420307 12.263352 2.432158 9.877584 29 C 9.128018 4.971500 11.055268 2.432744 8.693296 30 C 10.027670 5.233406 12.225404 2.812986 9.715019 31 C 11.248957 6.641133 13.498466 4.244445 10.784036 32 H 4.989914 4.226922 4.861212 5.705581 6.084154 33 H 3.204489 3.880105 6.150101 4.678636 3.884425 34 H 2.655014 4.679349 5.114029 6.091559 4.152819 35 H 6.455625 4.891417 5.748383 4.940924 6.582733 36 H 6.208034 5.794531 4.341408 6.430616 6.653067 37 H 7.054618 4.629042 5.957241 5.383776 7.647077 38 H 3.702241 5.725628 5.152480 5.656112 3.169620 39 H 4.720163 7.344006 3.376333 7.484914 4.333999 40 H 5.113086 8.550805 2.165304 10.020294 6.412708 41 H 5.821055 9.491549 2.147122 9.899201 5.615853 42 H 1.080712 7.014807 5.213915 8.232104 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542282 6.316851 8.513512 1.081194 45 H 9.028925 2.735619 11.396899 2.167918 9.443163 46 H 7.407913 4.055271 8.919010 2.150473 7.064238 47 H 10.753188 5.077789 13.250775 3.414148 10.783711 48 H 9.452070 5.912822 11.208976 3.415002 8.791004 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753337 4.996387 6.856460 6.232714 7.070322 34 H 7.117390 6.553053 8.336056 7.858341 8.671116 35 H 6.285666 4.731322 7.230734 5.922860 7.081773 36 H 7.731057 6.403111 8.795912 7.649478 8.767224 37 H 6.553324 5.577647 7.656621 6.836471 7.786929 38 H 6.978556 5.313023 7.832406 6.386081 7.580456 39 H 8.873556 7.092428 9.763110 8.169990 9.456327 40 H 11.188937 10.286195 12.429101 11.619824 12.634218 41 H 11.280959 9.559389 12.219587 10.643004 11.935768 42 H 9.202419 8.555402 10.313685 9.738893 10.565163 43 H 2.923117 4.331289 4.262450 5.333451 5.311678 44 H 9.619080 8.170902 10.320218 8.979361 10.031810 45 H 1.084351 3.408980 2.131692 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388489 3.254111 0.000000 34 H 10.032180 2.624875 1.777956 0.000000 35 H 8.326749 3.063759 4.292575 4.775866 0.000000 36 H 10.050941 2.499862 4.737025 4.549364 1.775348 37 H 9.100890 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050809 2.622737 3.475657 3.514518 39 H 10.606931 4.337830 4.556491 4.591401 3.577350 40 H 13.994368 4.506905 6.160136 4.655484 6.452806 41 H 13.083753 5.824362 6.625313 6.122598 5.582451 42 H 11.832901 4.954398 3.585672 2.555282 6.887872 43 H 6.648890 5.159654 4.729052 5.470123 5.943554 44 H 11.002287 7.017002 4.781237 5.205413 7.182502 45 H 4.589102 6.864609 5.939073 7.127585 6.753705 46 H 4.603572 5.596174 4.531267 6.060580 3.866336 47 H 2.682163 8.978487 7.733157 9.167137 8.252348 48 H 2.681942 8.070489 6.732011 8.385330 6.132763 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743397 2.432497 0.000000 40 H 4.946894 6.149107 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468372 7.230135 4.530913 5.380121 4.748305 43 H 6.824788 5.582181 6.726574 8.406955 9.393127 44 H 7.344238 8.397217 3.696230 4.729295 7.238568 45 H 8.043335 6.772296 7.496512 9.374192 11.223463 46 H 5.569988 4.956421 4.420935 6.082814 9.537931 47 H 9.782867 8.574526 8.855622 10.817109 13.327621 48 H 7.892342 7.242978 6.477622 8.146229 11.963328 41 42 43 44 45 41 H 0.000000 42 H 6.270295 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901005 4.174065 9.359459 0.000000 45 H 11.715416 9.233350 2.257615 10.081233 0.000000 46 H 8.546962 8.024779 4.805790 7.450355 4.302904 47 H 13.267607 11.113112 4.708521 11.232231 2.452906 48 H 10.589125 10.151450 6.355258 8.959232 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620747 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347430632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000729 -0.000003334 -0.000002379 2 9 0.000000451 -0.000002841 -0.000000886 3 9 0.000000036 0.000000839 -0.000000175 4 8 -0.000000232 0.000001583 0.000000628 5 7 -0.000000034 -0.000001339 0.000003048 6 7 0.000000443 -0.000000108 -0.000001616 7 7 -0.000000471 0.000000191 0.000004294 8 7 -0.000000434 -0.000001387 0.000005615 9 7 -0.000000291 0.000003499 -0.000000061 10 6 0.000000018 0.000000032 0.000000088 11 6 0.000000267 -0.000000581 -0.000001897 12 6 -0.000000062 -0.000001459 0.000001416 13 6 0.000000070 0.000000142 0.000000145 14 6 0.000000208 0.000001074 -0.000003115 15 6 0.000000182 -0.000001096 -0.000001596 16 6 0.000000008 -0.000001307 -0.000000264 17 6 -0.000000284 0.000001857 0.000000246 18 6 0.000000238 -0.000001067 -0.000001566 19 6 0.000000299 -0.000001019 -0.000000586 20 6 -0.000000424 0.000002034 0.000000323 21 6 -0.000000171 -0.000002325 0.000004188 22 6 0.000000597 -0.000002710 -0.000002151 23 6 -0.000000127 0.000000575 -0.000000067 24 6 0.000000148 -0.000000082 -0.000001282 25 6 -0.000000778 0.000000056 0.000005707 26 6 0.000000299 -0.000000931 -0.000001517 27 6 -0.000000103 0.000001706 -0.000000736 28 6 0.000000169 0.000000042 -0.000001348 29 6 -0.000000128 0.000002622 -0.000000330 30 6 -0.000000014 0.000001791 -0.000000666 31 6 -0.000000746 0.000002552 -0.000000070 32 1 0.000000441 -0.000001609 -0.000002284 33 1 0.000000054 -0.000001668 0.000001532 34 1 0.000000248 -0.000002879 0.000001017 35 1 0.000000036 0.000002245 -0.000002705 36 1 0.000000149 0.000001510 -0.000003183 37 1 0.000000412 0.000000716 -0.000004453 38 1 -0.000000458 0.000001600 0.000001939 39 1 -0.000000412 0.000002952 0.000000669 40 1 0.000000380 -0.000002170 -0.000000874 41 1 -0.000000464 0.000003351 0.000000580 42 1 -0.000000001 -0.000003610 0.000003872 43 1 0.000000699 -0.000003785 -0.000002326 44 1 -0.000000862 0.000001048 0.000006644 45 1 0.000000483 -0.000002318 -0.000001915 46 1 -0.000000246 0.000002342 -0.000000597 47 1 0.000000197 -0.000000702 -0.000001334 48 1 -0.000000518 0.000003969 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000001811 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 0.000000049 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 19 20 21 30 DE= 1.80D-10 DEPred=-1.61D-11 R=-1.12D+01 Trust test=-1.12D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00217 0.00269 0.00380 0.00531 Eigenvalues --- 0.00701 0.00961 0.01392 0.01410 0.01469 Eigenvalues --- 0.01705 0.01743 0.01871 0.01999 0.02017 Eigenvalues --- 0.02080 0.02087 0.02100 0.02116 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02164 0.02190 Eigenvalues --- 0.02199 0.02227 0.02236 0.02254 0.02398 Eigenvalues --- 0.02443 0.02527 0.02907 0.03749 0.04150 Eigenvalues --- 0.04794 0.04919 0.05266 0.05506 0.05598 Eigenvalues --- 0.05630 0.05734 0.05839 0.06236 0.06945 Eigenvalues --- 0.07766 0.08277 0.08317 0.09414 0.12725 Eigenvalues --- 0.14127 0.15119 0.15760 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16020 0.16064 0.16141 0.16276 0.17074 Eigenvalues --- 0.17871 0.18901 0.19495 0.20152 0.21984 Eigenvalues --- 0.22416 0.22768 0.23073 0.23897 0.23986 Eigenvalues --- 0.24139 0.24293 0.24817 0.24969 0.24994 Eigenvalues --- 0.25092 0.25553 0.25776 0.26001 0.26249 Eigenvalues --- 0.26522 0.27522 0.28470 0.28812 0.30308 Eigenvalues --- 0.30874 0.31794 0.32417 0.34247 0.34418 Eigenvalues --- 0.34534 0.34638 0.34682 0.34827 0.35075 Eigenvalues --- 0.35264 0.35435 0.35447 0.35526 0.35541 Eigenvalues --- 0.35626 0.35658 0.35674 0.35931 0.36065 Eigenvalues --- 0.36113 0.40660 0.41066 0.41175 0.41571 Eigenvalues --- 0.41949 0.42499 0.43833 0.44105 0.44957 Eigenvalues --- 0.45663 0.46122 0.46230 0.46760 0.47100 Eigenvalues --- 0.47162 0.48038 0.48450 0.49260 0.50646 Eigenvalues --- 0.51207 0.53091 0.53720 0.54640 0.59052 Eigenvalues --- 0.62787 0.63389 1.25508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.74103835D-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=F Rises=F RFO-DIIS coefs: 0.88957 0.11043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.858954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779777 2.571937 2 9 0 -3.577695 -1.139229 1.743104 3 9 0 -7.049510 -1.127871 -1.420481 4 8 0 -0.882470 0.274184 -1.279897 5 7 0 -2.122141 2.064591 0.712184 6 7 0 1.551505 -1.020735 0.240373 7 7 0 -1.799261 2.770899 -0.407719 8 7 0 -3.447495 3.818498 0.734424 9 7 0 8.667882 0.997715 -1.656642 10 6 0 -1.573648 -0.217547 -0.146176 11 6 0 -0.893203 -1.575602 0.259519 12 6 0 -1.443072 0.809677 1.014532 13 6 0 -3.058493 -0.466911 -0.481491 14 6 0 -0.817692 -2.546668 -0.933211 15 6 0 0.479828 -1.401644 0.870027 16 6 0 -3.987530 -0.910866 0.464952 17 6 0 -3.547699 -0.259417 -1.777333 18 6 0 2.665984 -0.992357 1.062383 19 6 0 -5.327029 -1.140567 0.184209 20 6 0 -4.884649 -0.475822 -2.111454 21 6 0 -3.105045 2.705772 1.373447 22 6 0 2.426223 -1.373292 2.361540 23 6 0 -5.752028 -0.912994 -1.119056 24 6 0 3.961038 -0.571658 0.497259 25 6 0 -2.625319 3.807673 -0.347689 26 6 0 5.140657 -0.577512 1.264744 27 6 0 4.032673 -0.150521 -0.843028 28 6 0 6.350615 -0.175539 0.717267 29 6 0 5.237899 0.253421 -1.401981 30 6 0 6.408417 0.244265 -0.624121 31 6 0 7.654318 0.659605 -1.193595 32 1 0 -1.532775 -2.017343 1.027970 33 1 0 -0.384609 1.023922 1.175044 34 1 0 -1.874219 0.421600 1.936225 35 1 0 -0.168680 -2.145048 -1.712387 36 1 0 -1.810721 -2.717963 -1.355554 37 1 0 -0.414582 -3.508357 -0.604838 38 1 0 -1.072623 1.231558 -1.347311 39 1 0 -2.850938 0.073873 -2.536589 40 1 0 -6.007272 -1.482903 0.954249 41 1 0 -5.250588 -0.311691 -3.118338 42 1 0 -3.526856 2.336738 2.297475 43 1 0 3.115725 -1.435864 3.190229 44 1 0 -2.626815 4.576586 -1.107789 45 1 0 5.120108 -0.901357 2.299403 46 1 0 3.128002 -0.143712 -1.438573 47 1 0 7.252028 -0.185621 1.319919 48 1 0 5.279153 0.576627 -2.436382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466468 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665503 4.289582 6.325971 0.000000 5 N 5.154496 3.666865 6.246522 2.951395 0.000000 6 N 2.575303 5.346113 8.760558 3.148375 4.820531 7 N 6.013181 4.803953 6.617493 2.799068 1.362829 8 N 7.242619 5.060972 6.487272 4.816535 2.198464 9 N 9.384216 12.887162 15.862229 9.585127 11.098386 10 C 3.910786 2.904320 5.695402 1.415928 2.499156 11 C 2.852360 3.098054 6.397107 2.406580 3.868617 12 C 3.742038 2.980883 6.412139 2.421866 1.458547 13 C 5.065574 2.381261 4.152925 2.433465 2.951291 14 C 3.921298 4.094040 6.409834 2.842815 5.066816 15 C 1.766452 4.158679 7.874789 3.047364 4.337043 16 C 5.270043 1.361538 3.602454 3.753698 3.520532 17 C 6.310320 3.628835 3.625498 2.763263 3.692008 18 C 2.552560 6.282394 10.028649 4.436432 5.691548 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452783 4.123816 2.364156 4.155892 4.696603 21 C 6.043807 3.891539 6.169413 4.229976 1.347027 22 C 1.723894 6.040221 10.205559 5.188611 5.935237 23 C 7.538966 3.601509 1.349255 5.014765 5.039398 24 C 3.997950 7.662033 11.190142 5.228126 6.633331 25 C 7.157700 5.454381 6.714458 4.048713 2.101155 26 C 4.723087 8.749514 12.494538 6.593833 7.748178 27 C 4.999937 8.098353 11.140173 4.952763 6.723626 28 C 6.100934 10.027581 13.602951 7.517209 8.763893 29 C 6.319801 9.462860 12.364818 6.121621 7.868940 30 C 6.794755 10.355686 13.551116 7.320380 8.824382 31 C 8.222135 11.748111 14.813815 8.545919 10.059082 32 H 2.777837 2.337562 6.100856 3.316662 4.136335 33 H 3.336436 3.898424 7.469128 2.614710 2.077559 34 H 3.494490 2.318472 6.360186 3.368789 2.063774 35 H 4.399901 4.957164 6.961730 2.559146 5.235993 36 H 4.789113 3.900805 5.475173 3.133739 5.219708 37 H 3.803869 4.596834 7.096074 3.870691 5.975622 38 H 5.272815 4.631056 6.426153 0.978400 2.457021 39 H 6.527044 4.507279 4.507537 2.343986 3.879257 40 H 6.968351 2.577450 2.617566 5.860236 5.266646 41 H 8.409055 5.207399 2.604801 4.775308 5.486965 42 H 5.952664 3.520264 6.183511 4.903519 2.135518 43 H 2.455651 6.854490 11.166267 6.236333 6.769722 44 H 8.089668 6.457732 7.224876 4.645753 3.142788 45 H 4.451945 8.718820 12.727469 7.086905 7.985380 46 H 4.934415 7.488691 10.225001 4.035306 6.088215 47 H 6.797115 10.879859 14.592176 8.552222 9.659598 48 H 7.142877 9.942636 12.487326 6.276506 8.179649 6 7 8 9 10 6 N 0.000000 7 N 5.101386 0.000000 8 N 6.975117 2.262439 0.000000 9 N 7.636467 10.689484 12.667138 0.000000 10 C 3.249787 3.008341 4.536124 10.423403 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572230 12 C 3.594054 2.448685 3.626179 10.459538 1.555469 13 C 4.698925 3.474841 4.471521 11.875773 1.542525 14 C 3.052682 5.432875 7.086057 10.151952 2.572100 15 C 1.300018 4.923107 6.533921 8.898607 2.579053 16 C 5.544675 4.370980 4.767718 12.973176 2.584762 17 C 5.536481 3.757086 4.790444 12.280691 2.561114 18 C 1.385124 6.021769 7.786302 6.883042 4.476095 19 C 6.879807 5.300481 5.331765 14.276503 3.879302 20 C 6.874017 4.792028 5.348422 13.639988 3.858983 21 C 6.070764 2.209494 1.328074 12.276022 3.633212 22 C 2.321374 6.534357 8.006419 7.792675 4.860386 23 C 7.429755 5.449903 5.579720 14.555879 4.346148 24 C 2.464449 6.721065 8.614876 5.408938 5.583203 25 C 6.411333 1.326980 1.359066 11.710919 4.165215 26 C 3.758695 7.884887 9.662427 4.843259 6.870383 27 C 2.843805 6.537250 8.613617 4.844128 5.649862 28 C 4.896248 8.738854 10.580907 3.518763 7.971277 29 C 4.232056 7.539752 9.628607 3.519036 6.942336 30 C 5.092855 8.590499 10.571650 2.595953 8.009686 31 C 6.490310 9.718298 11.702398 1.164493 9.328550 32 H 3.335614 5.005944 6.148932 10.970466 2.149315 33 H 2.966946 2.749237 4.169541 9.485079 2.168106 34 H 4.085563 3.319472 3.931722 11.152421 2.198919 35 H 2.834852 5.341113 7.231970 9.378960 2.853456 36 H 4.090492 5.570110 7.054953 11.121962 2.787629 37 H 3.281485 6.433137 8.042077 10.193239 3.518982 38 H 3.805208 1.944327 4.082389 9.748221 1.947732 39 H 5.318946 3.593336 5.007757 11.589263 2.725889 40 H 7.606466 6.136542 5.891149 15.110605 4.740156 41 H 7.619196 5.362972 5.929028 14.056134 4.728900 42 H 6.426044 3.239005 2.155235 12.889518 4.038666 43 H 3.364635 7.402646 8.758719 7.761502 5.882696 44 H 7.113782 2.106051 2.154522 11.860849 5.001757 45 H 4.121745 8.288041 9.906059 5.643002 7.159248 46 H 2.464421 5.816832 7.978608 5.660449 4.876603 47 H 5.861637 9.677373 11.439211 3.502120 8.946676 48 H 4.859212 7.683375 9.834537 3.502684 7.268882 11 12 13 14 15 11 C 0.000000 12 C 2.561632 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930631 3.090410 0.000000 15 C 1.512678 2.934002 3.901287 2.499261 0.000000 16 C 3.171583 3.120348 1.398557 3.831264 4.512453 17 C 3.595478 3.656081 1.400565 3.660191 4.953198 18 C 3.694939 4.487088 5.952250 4.305145 2.232442 19 C 4.455754 4.424705 2.458297 4.853851 5.853042 20 C 4.771024 4.823769 2.447796 4.713470 6.206770 21 C 4.946033 2.546792 3.675443 6.175823 5.474999 22 C 3.934210 4.642330 6.243914 4.770239 2.452319 23 C 5.093889 5.107533 2.803678 5.201068 6.559821 24 C 4.962668 5.601791 7.088212 5.364995 3.598146 25 C 5.687581 3.498762 4.298559 6.632345 6.185608 26 C 6.197913 6.732933 8.383772 6.649097 4.749560 27 C 5.245066 5.861425 7.107423 5.410702 4.137943 28 C 7.392064 7.861335 9.489639 7.728581 5.999401 29 C 6.610319 7.126312 8.378323 6.688081 5.526346 30 C 7.576700 8.040569 9.494657 7.752515 6.331640 31 C 8.953647 9.362737 10.795390 9.062170 7.744713 32 H 1.093025 2.828475 2.647665 2.153546 2.110593 33 H 2.802566 1.091792 3.480855 4.169102 2.593001 34 H 2.786135 1.089040 2.835014 4.261517 3.162678 35 H 2.176607 4.217887 3.561218 1.090702 2.764430 36 H 2.180662 4.265761 2.718116 1.092621 3.454347 37 H 2.170653 4.724995 4.031858 1.093240 2.722762 38 H 3.239482 2.427658 2.752839 3.809391 3.776300 39 H 3.791005 3.890239 2.135171 3.684039 4.987603 40 H 5.161874 5.107982 3.433495 5.623686 6.488155 41 H 5.656341 5.730205 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975232 6.451710 5.662740 43 H 4.967906 5.527996 7.248543 5.805895 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385581 6.903178 8.649372 6.958039 4.881148 46 H 4.593899 5.274599 6.268428 4.647374 3.731602 47 H 8.330743 8.757205 10.470484 8.704683 6.895202 48 H 7.070923 7.559857 8.627104 7.013274 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680779 6.871030 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349218 6.861319 4.598460 5.043220 22 C 6.704261 7.352464 1.374921 8.056541 8.617539 23 C 2.371190 2.391559 8.696431 1.389573 1.388640 24 C 7.955868 7.851904 1.474285 9.310739 9.222839 25 C 4.978013 4.408615 7.281928 5.662794 5.154005 26 C 9.169219 9.211023 2.517350 10.538360 10.579027 27 C 8.161654 7.638510 2.491409 9.467811 9.012956 28 C 10.367334 10.208168 3.789829 11.729570 11.589780 29 C 9.484173 8.808554 3.773565 10.773899 10.173550 30 C 10.516469 10.035330 4.287113 11.844486 11.413327 31 C 11.863801 11.254801 5.718556 13.177797 12.623682 32 H 2.750837 3.875558 4.322194 3.984600 4.844309 33 H 4.150744 4.513162 3.658441 5.485827 5.770673 34 H 2.899343 4.129749 4.834906 4.175144 5.123647 35 H 4.565921 3.870090 4.130782 5.587005 5.018560 36 H 3.364274 3.039645 5.372618 4.150117 3.879126 37 H 4.545038 4.663345 4.312745 5.510097 5.607822 38 H 4.046105 2.921289 4.972887 5.106124 4.246246 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687790 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757299 4.831616 7.138599 4.449514 5.403032 43 H 7.626204 8.394160 2.219616 8.966798 9.645492 44 H 5.868321 4.968223 7.983514 6.453391 5.624232 45 H 9.290553 9.600143 2.749768 10.661799 10.942208 46 H 7.405588 6.685292 2.681127 8.666873 8.047710 47 H 11.295336 11.235325 4.663576 12.666272 12.615763 48 H 9.823533 8.890818 4.640229 11.059266 10.223312 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838290 2.544370 9.852545 0.000000 25 C 2.099198 7.726603 5.714544 7.954406 0.000000 26 C 8.876000 3.033872 11.155520 1.407326 9.063121 27 C 8.001138 3.787494 9.818245 1.406719 7.761541 28 C 9.906667 4.420306 12.263356 2.432158 9.877626 29 C 9.128074 4.971499 11.055273 2.432744 8.693355 30 C 10.027724 5.233406 12.225409 2.812986 9.715074 31 C 11.249018 6.641132 13.498472 4.244445 10.784100 32 H 4.989911 4.226923 4.861214 5.705580 6.084152 33 H 3.204491 3.880101 6.150100 4.678666 3.884426 34 H 2.655013 4.679352 5.114028 6.091585 4.152819 35 H 6.455623 4.891422 5.748372 4.940917 6.582732 36 H 6.208029 5.794533 4.341400 6.430609 6.653066 37 H 7.054616 4.629046 5.957237 5.383759 7.647077 38 H 3.702239 5.725622 5.152479 5.656127 3.169618 39 H 4.720153 7.344003 3.376333 7.484916 4.333988 40 H 5.113086 8.550808 2.165304 10.020300 6.412710 41 H 5.821045 9.491548 2.147123 9.899200 5.615842 42 H 1.080712 7.014811 5.213908 8.232138 3.158056 43 H 7.691023 1.079840 9.873215 2.951863 8.542314 44 H 3.144071 8.542277 6.316848 8.513543 1.081194 45 H 9.028949 2.735617 11.396901 2.167918 9.443183 46 H 7.407962 4.055271 8.919014 2.150473 7.064288 47 H 10.753231 5.077788 13.250779 3.414148 10.783751 48 H 9.452134 5.912821 11.208982 3.415002 8.791073 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794875 1.388584 2.431739 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831095 6.161158 8.101643 7.543411 8.420618 33 H 5.753364 4.996430 6.856494 6.232761 7.070364 34 H 7.117415 6.553087 8.336086 7.858379 8.671152 35 H 6.285660 4.731309 7.230725 5.922845 7.081761 36 H 7.731050 6.403100 8.795903 7.649465 8.767212 37 H 6.553309 5.577622 7.656600 6.836443 7.786903 38 H 6.978568 5.313050 7.832425 6.386112 7.580482 39 H 8.873558 7.092433 9.763113 8.169998 9.456333 40 H 11.188943 10.286202 12.429109 11.619832 12.634227 41 H 11.280958 9.559390 12.219587 10.643006 11.935769 42 H 9.202454 8.555449 10.313730 9.738948 10.565217 43 H 2.923116 4.331289 4.262450 5.333451 5.311678 44 H 9.619109 8.170950 10.320260 8.979422 10.031867 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877357 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414412 2.162353 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388535 3.254107 0.000000 34 H 10.032220 2.624872 1.777956 0.000000 35 H 8.326735 3.063759 4.292581 4.775868 0.000000 36 H 10.050928 2.499861 4.737027 4.549362 1.775348 37 H 9.100861 2.477810 4.869336 4.902255 1.773625 38 H 8.747014 4.050810 2.622738 3.475658 3.514522 39 H 10.606938 4.337836 4.556490 4.591400 3.577350 40 H 13.994378 4.506904 6.160135 4.655484 6.452794 41 H 13.083755 5.824367 6.625311 6.122596 5.582444 42 H 11.832962 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729044 5.470123 5.943560 44 H 11.002354 7.017000 4.781238 5.205413 7.182502 45 H 4.589101 6.864607 5.939090 7.127603 6.753703 46 H 4.603571 5.596174 4.531313 6.060615 3.866319 47 H 2.682162 8.978485 7.733188 9.167166 8.252341 48 H 2.681942 8.070489 6.732063 8.385372 6.132746 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017907 4.842632 0.000000 39 H 3.204878 4.743403 2.432493 0.000000 40 H 4.946878 6.149098 6.084097 4.957010 0.000000 41 H 4.553047 6.318490 4.793072 2.499081 4.304681 42 H 6.468365 7.230132 4.530911 5.380112 4.748303 43 H 6.824792 5.582188 6.726565 8.406951 9.393130 44 H 7.344239 8.397217 3.696227 4.729284 7.238570 45 H 8.043330 6.772286 7.496517 9.374192 11.223467 46 H 5.569977 4.956395 4.420967 6.082821 9.537938 47 H 9.782858 8.574507 8.855638 10.817112 13.327628 48 H 7.892327 7.242946 6.477659 8.146238 11.963337 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538357 7.691126 0.000000 44 H 5.900995 4.174065 9.359449 0.000000 45 H 11.715415 9.233377 2.257614 10.081252 0.000000 46 H 8.546963 8.024825 4.805790 7.450406 4.302904 47 H 13.267607 11.113156 4.708521 11.232271 2.452906 48 H 10.589127 10.151512 6.355257 8.959306 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690350 0.0620744 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2342295271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3501 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3071 1973. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000602 -0.000003352 -0.000002447 2 9 0.000000373 -0.000002876 -0.000000740 3 9 -0.000000190 0.000000793 -0.000000201 4 8 -0.000000227 0.000001387 0.000000591 5 7 -0.000000342 -0.000001177 0.000003304 6 7 -0.000000081 -0.000000163 -0.000001405 7 7 -0.000000239 0.000000255 0.000003700 8 7 -0.000000527 -0.000001628 0.000005917 9 7 -0.000000498 0.000003431 0.000000053 10 6 0.000000002 -0.000000115 0.000000149 11 6 0.000000209 -0.000000379 -0.000001690 12 6 0.000000142 -0.000001653 0.000001490 13 6 -0.000000228 0.000000204 -0.000000344 14 6 0.000000256 0.000001070 -0.000003231 15 6 0.000000502 -0.000001052 -0.000001898 16 6 0.000000335 -0.000001188 -0.000000469 17 6 -0.000000266 0.000001747 0.000000540 18 6 0.000000208 -0.000001040 -0.000001806 19 6 0.000000265 -0.000001096 -0.000000217 20 6 -0.000000117 0.000002088 0.000000328 21 6 -0.000000305 -0.000002166 0.000004287 22 6 0.000000585 -0.000002836 -0.000001915 23 6 -0.000000076 0.000000715 -0.000000435 24 6 0.000000236 -0.000000089 -0.000001286 25 6 -0.000000645 -0.000000045 0.000005881 26 6 0.000000383 -0.000000943 -0.000001387 27 6 -0.000000169 0.000001753 -0.000000988 28 6 0.000000095 -0.000000148 -0.000000840 29 6 -0.000000445 0.000002601 -0.000000472 30 6 -0.000000229 0.000001772 -0.000000678 31 6 -0.000000062 0.000002802 -0.000000425 32 1 0.000000521 -0.000001570 -0.000002359 33 1 0.000000000 -0.000001591 0.000001580 34 1 0.000000286 -0.000002820 0.000000929 35 1 0.000000004 0.000002222 -0.000002674 36 1 0.000000220 0.000001530 -0.000003134 37 1 0.000000377 0.000000767 -0.000004452 38 1 -0.000000387 0.000001629 0.000001968 39 1 -0.000000473 0.000002878 0.000000788 40 1 0.000000299 -0.000002193 -0.000000806 41 1 -0.000000536 0.000003332 0.000000583 42 1 0.000000075 -0.000003509 0.000003708 43 1 0.000000783 -0.000003783 -0.000002261 44 1 -0.000000851 0.000001029 0.000006614 45 1 0.000000548 -0.000002282 -0.000001971 46 1 -0.000000179 0.000002364 -0.000000538 47 1 0.000000274 -0.000000696 -0.000001316 48 1 -0.000000510 0.000004026 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001813 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 0.000000070 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 19 20 21 31 DE= -1.39D-10 DEPred=-7.86D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00235 0.00263 0.00292 0.00527 Eigenvalues --- 0.00712 0.00962 0.01392 0.01416 0.01468 Eigenvalues --- 0.01706 0.01744 0.01871 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02117 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02254 0.02387 Eigenvalues --- 0.02444 0.02543 0.02902 0.03758 0.04108 Eigenvalues --- 0.04751 0.04868 0.05313 0.05496 0.05560 Eigenvalues --- 0.05609 0.05743 0.05884 0.06232 0.07008 Eigenvalues --- 0.07861 0.08213 0.08331 0.09414 0.12711 Eigenvalues --- 0.14149 0.14743 0.15679 0.15953 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16020 0.16054 0.16139 0.16268 0.17085 Eigenvalues --- 0.17868 0.18745 0.19538 0.19905 0.21946 Eigenvalues --- 0.22420 0.22684 0.22975 0.23910 0.23986 Eigenvalues --- 0.24092 0.24289 0.24809 0.24873 0.24994 Eigenvalues --- 0.25093 0.25536 0.25772 0.25977 0.26134 Eigenvalues --- 0.26786 0.27661 0.28446 0.28758 0.30344 Eigenvalues --- 0.31262 0.31481 0.32647 0.34240 0.34420 Eigenvalues --- 0.34538 0.34661 0.34687 0.34808 0.35103 Eigenvalues --- 0.35299 0.35435 0.35451 0.35463 0.35535 Eigenvalues --- 0.35624 0.35657 0.35731 0.35906 0.36034 Eigenvalues --- 0.36136 0.40545 0.41013 0.41141 0.41397 Eigenvalues --- 0.41910 0.42545 0.43877 0.44258 0.44994 Eigenvalues --- 0.45621 0.45979 0.46202 0.46809 0.47101 Eigenvalues --- 0.47140 0.48030 0.48591 0.49205 0.50482 Eigenvalues --- 0.51158 0.53185 0.53636 0.54677 0.58759 Eigenvalues --- 0.62930 0.63664 1.25131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.26776639D-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: 0.45249 0.54751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 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D98 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D101 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13921 D102 0.00599 0.00000 0.00000 -0.00000 0.00000 0.00599 D103 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D104 -3.13612 -0.00000 -0.00000 0.00000 -0.00000 -3.13612 D105 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D106 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D111 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 -0.00000 0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.777612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779793 2.571934 2 9 0 -3.577695 -1.139221 1.743108 3 9 0 -7.049514 -1.127862 -1.420474 4 8 0 -0.882469 0.274174 -1.279902 5 7 0 -2.122131 2.064590 0.712179 6 7 0 1.551502 -1.020738 0.240373 7 7 0 -1.799250 2.770895 -0.407725 8 7 0 -3.447481 3.818500 0.734418 9 7 0 8.667874 0.997737 -1.656635 10 6 0 -1.573648 -0.217552 -0.146178 11 6 0 -0.893205 -1.575607 0.259518 12 6 0 -1.443066 0.809675 1.014527 13 6 0 -3.058494 -0.466912 -0.481491 14 6 0 -0.817696 -2.546675 -0.933211 15 6 0 0.479826 -1.401651 0.870026 16 6 0 -3.987531 -0.910861 0.464956 17 6 0 -3.547701 -0.259421 -1.777332 18 6 0 2.665982 -0.992363 1.062382 19 6 0 -5.327032 -1.140559 0.184214 20 6 0 -4.884652 -0.475823 -2.111452 21 6 0 -3.105034 2.705774 1.373442 22 6 0 2.426222 -1.373305 2.361538 23 6 0 -5.752031 -0.912988 -1.119051 24 6 0 3.961035 -0.571659 0.497260 25 6 0 -2.625306 3.807672 -0.347695 26 6 0 5.140654 -0.577514 1.264744 27 6 0 4.032668 -0.150514 -0.843025 28 6 0 6.350611 -0.175535 0.717269 29 6 0 5.237892 0.253434 -1.401976 30 6 0 6.408411 0.244277 -0.624117 31 6 0 7.654310 0.659622 -1.193589 32 1 0 -1.532778 -2.017347 1.027969 33 1 0 -0.384601 1.023917 1.175036 34 1 0 -1.874211 0.421600 1.936222 35 1 0 -0.168681 -2.145057 -1.712386 36 1 0 -1.810724 -2.717968 -1.355554 37 1 0 -0.414588 -3.508365 -0.604836 38 1 0 -1.072619 1.231549 -1.347317 39 1 0 -2.850939 0.073863 -2.536590 40 1 0 -6.007275 -1.482889 0.954257 41 1 0 -5.250591 -0.311694 -3.118335 42 1 0 -3.526844 2.336742 2.297471 43 1 0 3.115725 -1.435879 3.190226 44 1 0 -2.626800 4.576584 -1.107796 45 1 0 5.120107 -0.901364 2.299402 46 1 0 3.127996 -0.143704 -1.438570 47 1 0 7.252024 -0.185617 1.319920 48 1 0 5.279145 0.576647 -2.436376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665507 4.289582 6.325971 0.000000 5 N 5.154502 3.666863 6.246524 2.951396 0.000000 6 N 2.575303 5.346112 8.760557 3.148373 4.820522 7 N 6.013187 4.803952 6.617496 2.799070 1.362829 8 N 7.242625 5.060969 6.487272 4.816536 2.198464 9 N 9.384216 12.887157 15.862227 9.585120 11.098363 10 C 3.910789 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742043 2.980884 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951292 14 C 3.921295 4.094045 6.409838 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047364 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520532 17 C 6.310321 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282392 10.028649 4.436431 5.691540 19 C 6.573656 2.343145 2.354173 4.888685 4.563235 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043813 3.891535 6.169413 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188614 5.935236 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662030 11.190141 5.228123 6.633318 25 C 7.157706 5.454379 6.714460 4.048715 2.101155 26 C 4.723087 8.749512 12.494538 6.593831 7.748167 27 C 4.999937 8.098349 11.140171 4.952756 6.723608 28 C 6.100934 10.027577 13.602949 7.517206 8.763878 29 C 6.319801 9.462855 12.364816 6.121614 7.868919 30 C 6.794755 10.355681 13.551114 7.320374 8.824363 31 C 8.222136 11.748105 14.813812 8.545913 10.059061 32 H 2.777837 2.337565 6.100855 3.316661 4.136335 33 H 3.336444 3.898426 7.469129 2.614710 2.077559 34 H 3.494493 2.318472 6.360189 3.368789 2.063774 35 H 4.399897 4.957169 6.961735 2.559144 5.235992 36 H 4.789111 3.900811 5.475177 3.133735 5.219708 37 H 3.803863 4.596839 7.096076 3.870689 5.975622 38 H 5.272819 4.631057 6.426154 0.978400 2.457022 39 H 6.527044 4.507278 4.507537 2.343985 3.879260 40 H 6.968352 2.577450 2.617566 5.860236 5.266645 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952668 3.520259 6.183511 4.903520 2.135518 43 H 2.455651 6.854490 11.166267 6.236336 6.769723 44 H 8.089674 6.457730 7.224879 4.645755 3.142787 45 H 4.451946 8.718819 12.727468 7.086905 7.985372 46 H 4.934415 7.488686 10.224999 4.035298 6.088195 47 H 6.797115 10.879856 14.592175 8.552220 9.659584 48 H 7.142877 9.942631 12.487324 6.276497 8.179625 6 7 8 9 10 6 N 0.000000 7 N 5.101377 0.000000 8 N 6.975108 2.262440 0.000000 9 N 7.636467 10.689460 12.667110 0.000000 10 C 3.249783 3.008342 4.536124 10.423396 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594045 2.448684 3.626179 10.459521 1.555469 13 C 4.698923 3.474843 4.471521 11.875768 1.542525 14 C 3.052684 5.432876 7.086057 10.151957 2.572100 15 C 1.300018 4.923106 6.533920 8.898608 2.579053 16 C 5.544673 4.370981 4.767716 12.973172 2.584762 17 C 5.536480 3.757090 4.790446 12.280688 2.561114 18 C 1.385124 6.021762 7.786295 6.883042 4.476093 19 C 6.879806 5.300482 5.331763 14.276499 3.879303 20 C 6.874015 4.792032 5.348424 13.639985 3.858983 21 C 6.070755 2.209495 1.328074 12.275997 3.633211 22 C 2.321374 6.534357 8.006419 7.792675 4.860387 23 C 7.429754 5.449905 5.579720 14.555876 4.346148 24 C 2.464449 6.721052 8.614862 5.408938 5.583199 25 C 6.411325 1.326980 1.359066 11.710891 4.165216 26 C 3.758696 7.884875 9.662414 4.843259 6.870380 27 C 2.843805 6.537231 8.613596 4.844128 5.649855 28 C 4.896248 8.738838 10.580889 3.518763 7.971272 29 C 4.232056 7.539729 9.628582 3.519036 6.942329 30 C 5.092855 8.590478 10.571627 2.595953 8.009680 31 C 6.490310 9.718274 11.702372 1.164493 9.328543 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966935 2.749236 4.169541 9.485059 2.168106 34 H 4.085554 3.319472 3.931722 11.152404 2.198919 35 H 2.834853 5.341113 7.231970 9.378965 2.853457 36 H 4.090494 5.570110 7.054953 11.121967 2.787629 37 H 3.281490 6.433137 8.042076 10.193251 3.518982 38 H 3.805202 1.944329 4.082390 9.748207 1.947732 39 H 5.318944 3.593342 5.007760 11.589259 2.725888 40 H 7.606466 6.136543 5.891146 15.110601 4.740157 41 H 7.619195 5.362977 5.929032 14.056132 4.728900 42 H 6.426035 3.239006 2.155235 12.889493 4.038665 43 H 3.364635 7.402647 8.758719 7.761502 5.882697 44 H 7.113774 2.106051 2.154522 11.860819 5.001758 45 H 4.121746 8.288034 9.906051 5.643001 7.159246 46 H 2.464421 5.816810 7.978586 5.660450 4.876595 47 H 5.861638 9.677359 11.439195 3.502120 8.946672 48 H 4.859212 7.683347 9.834509 3.502684 7.268874 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090411 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831268 4.512453 17 C 3.595477 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487081 5.952249 4.305146 2.232441 19 C 4.455755 4.424706 2.458297 4.853856 5.853042 20 C 4.771024 4.823771 2.447796 4.713471 6.206769 21 C 4.946032 2.546792 3.675443 6.175822 5.474997 22 C 3.934210 4.642329 6.243914 4.770238 2.452319 23 C 5.093889 5.107535 2.803678 5.201071 6.559822 24 C 4.962668 5.601781 7.088209 5.364998 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197913 6.732924 8.383770 6.649100 4.749560 27 C 5.245066 5.861410 7.107418 5.410707 4.137943 28 C 7.392064 7.861323 9.489636 7.728584 5.999401 29 C 6.610319 7.126296 8.378318 6.688086 5.526346 30 C 7.576700 8.040554 9.494652 7.752520 6.331640 31 C 8.953647 9.362721 10.795385 9.062176 7.744713 32 H 1.093025 2.828476 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776299 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161876 5.107983 3.433495 5.623691 6.488156 41 H 5.656340 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975231 6.451709 5.662737 43 H 4.967906 5.527997 7.248543 5.805893 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021552 45 H 6.385581 6.903172 8.649371 6.958041 4.881148 46 H 4.593899 5.274582 6.268423 4.647380 3.731602 47 H 8.330743 8.757194 10.470482 8.704686 6.895202 48 H 7.070923 7.559838 8.627098 7.013281 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680778 6.871028 0.000000 19 C 1.387746 2.791072 8.042475 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349220 6.861311 4.598458 5.043222 22 C 6.704260 7.352465 1.374921 8.056541 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955866 7.851902 1.474286 9.310737 9.222837 25 C 4.978013 4.408619 7.281921 5.662794 5.154009 26 C 9.169217 9.211021 2.517350 10.538358 10.579026 27 C 8.161650 7.638507 2.491409 9.467808 9.012953 28 C 10.367331 10.208166 3.789829 11.729568 11.589779 29 C 9.484169 8.808550 3.773566 10.773896 10.173548 30 C 10.516465 10.035326 4.287113 11.844483 11.413324 31 C 11.863796 11.254797 5.718556 13.177793 12.623680 32 H 2.750837 3.875556 4.322194 3.984600 4.844308 33 H 4.150745 4.513163 3.658432 5.485827 5.770674 34 H 2.899345 4.129751 4.834898 4.175145 5.123649 35 H 4.565925 3.870092 4.130782 5.587011 5.018563 36 H 3.364280 3.039644 5.372618 4.150123 3.879127 37 H 4.545041 4.663344 4.312748 5.510100 5.607822 38 H 4.046106 2.921290 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757296 4.831617 7.138590 4.449511 5.403033 43 H 7.626204 8.394161 2.219616 8.966797 9.645492 44 H 5.868321 4.968227 7.983507 6.453391 5.624236 45 H 9.290552 9.600143 2.749769 10.661798 10.942208 46 H 7.405583 6.685288 2.681127 8.666870 8.047708 47 H 11.295333 11.235323 4.663577 12.666269 12.615761 48 H 9.823528 8.890813 4.640229 11.059262 10.223309 21 22 23 24 25 21 C 0.000000 22 C 6.943343 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838277 2.544370 9.852544 0.000000 25 C 2.099198 7.726603 5.714546 7.954393 0.000000 26 C 8.875987 3.033872 11.155519 1.407326 9.063109 27 C 8.001118 3.787494 9.818243 1.406719 7.761521 28 C 9.906650 4.420306 12.263354 2.432158 9.877609 29 C 9.128052 4.971500 11.055270 2.432744 8.693330 30 C 10.027703 5.233406 12.225407 2.812985 9.715051 31 C 11.248994 6.641132 13.498469 4.244445 10.784074 32 H 4.989910 4.226923 4.861214 5.705580 6.084152 33 H 3.204491 3.880101 6.150101 4.678652 3.884425 34 H 2.655013 4.679348 5.114030 6.091573 4.152818 35 H 6.455623 4.891419 5.748377 4.940918 6.582732 36 H 6.208029 5.794532 4.341403 6.430611 6.653066 37 H 7.054616 4.629045 5.957239 5.383766 7.647077 38 H 3.702240 5.725623 5.152480 5.656119 3.169620 39 H 4.720156 7.344003 3.376333 7.484914 4.333993 40 H 5.113083 8.550808 2.165304 10.020298 6.412709 41 H 5.821048 9.491548 2.147123 9.899200 5.615848 42 H 1.080712 7.014809 5.213907 8.232125 3.158055 43 H 7.691023 1.079840 9.873215 2.951863 8.542315 44 H 3.144070 8.542276 6.316850 8.513529 1.081194 45 H 9.028941 2.735618 11.396900 2.167918 9.443175 46 H 7.407941 4.055271 8.919012 2.150473 7.064266 47 H 10.753216 5.077788 13.250777 3.414148 10.783735 48 H 9.452108 5.912821 11.208979 3.415002 8.791044 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831096 6.161159 8.101644 7.543412 8.420619 33 H 5.753352 4.996411 6.856480 6.232741 7.070346 34 H 7.117404 6.553072 8.336073 7.858362 8.671136 35 H 6.285661 4.731313 7.230727 5.922850 7.081764 36 H 7.731052 6.403104 8.795906 7.649469 8.767216 37 H 6.553314 5.577633 7.656608 6.836454 7.786913 38 H 6.978562 5.313037 7.832416 6.386097 7.580470 39 H 8.873556 7.092430 9.763111 8.169993 9.456329 40 H 11.188942 10.286199 12.429106 11.619829 12.634224 41 H 11.280958 9.559389 12.219586 10.643004 11.935768 42 H 9.202442 8.555430 10.313714 9.738926 10.565196 43 H 2.923116 4.331289 4.262450 5.333451 5.311678 44 H 9.619096 8.170929 10.320243 8.979396 10.031843 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388515 3.254109 0.000000 34 H 10.032203 2.624873 1.777956 0.000000 35 H 8.326739 3.063759 4.292578 4.775867 0.000000 36 H 10.050932 2.499861 4.737026 4.549363 1.775348 37 H 9.100872 2.477809 4.869335 4.902254 1.773625 38 H 8.747001 4.050809 2.622736 3.475658 3.514520 39 H 10.606933 4.337832 4.556490 4.591401 3.577349 40 H 13.994374 4.506905 6.160137 4.655486 6.452800 41 H 13.083753 5.824365 6.625312 6.122598 5.582447 42 H 11.832939 4.954394 3.585675 2.555282 6.887869 43 H 6.648889 5.159655 4.729045 5.470120 5.943557 44 H 11.002326 7.017000 4.781237 5.205413 7.182502 45 H 4.589101 6.864608 5.939083 7.127595 6.753702 46 H 4.603572 5.596175 4.531292 6.060599 3.866325 47 H 2.682162 8.978486 7.733175 9.167154 8.252342 48 H 2.681942 8.070489 6.732040 8.385353 6.132752 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017904 4.842630 0.000000 39 H 3.204873 4.743399 2.432495 0.000000 40 H 4.946886 6.149103 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468365 7.230131 4.530911 5.380113 4.748299 43 H 6.824791 5.582186 6.726566 8.406951 9.393130 44 H 7.344239 8.397217 3.696229 4.729290 7.238569 45 H 8.043331 6.772289 7.496514 9.374191 11.223467 46 H 5.569981 4.956406 4.420951 6.082816 9.537935 47 H 9.782861 8.574513 8.855630 10.817110 13.327626 48 H 7.892333 7.242959 6.477642 8.146233 11.963334 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538358 7.691125 0.000000 44 H 5.901001 4.174065 9.359450 0.000000 45 H 11.715415 9.233368 2.257614 10.081244 0.000000 46 H 8.546962 8.024806 4.805790 7.450383 4.302904 47 H 13.267607 11.113141 4.708521 11.232254 2.452906 48 H 10.589125 10.151487 6.355257 8.959274 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2344919542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003312 -0.000002504 2 9 0.000000436 -0.000002885 -0.000000692 3 9 -0.000000313 0.000000774 -0.000000228 4 8 -0.000000324 0.000001575 0.000000728 5 7 -0.000000324 -0.000001282 0.000003364 6 7 -0.000000470 -0.000000312 -0.000001267 7 7 -0.000000466 0.000000387 0.000003902 8 7 -0.000000396 -0.000001657 0.000005822 9 7 -0.000000539 0.000003418 0.000000049 10 6 -0.000000106 -0.000000207 0.000000081 11 6 0.000000432 -0.000000427 -0.000001598 12 6 0.000000196 -0.000001772 0.000001426 13 6 -0.000000234 0.000000243 -0.000000348 14 6 0.000000205 0.000001159 -0.000003091 15 6 0.000000589 -0.000000984 -0.000002126 16 6 0.000000689 -0.000001064 -0.000000628 17 6 -0.000000208 0.000001756 0.000000709 18 6 0.000000350 -0.000000956 -0.000001896 19 6 0.000000047 -0.000001151 -0.000000247 20 6 0.000000023 0.000002137 0.000000284 21 6 -0.000000275 -0.000002192 0.000004305 22 6 0.000000596 -0.000002860 -0.000001820 23 6 -0.000000008 0.000000693 -0.000000410 24 6 0.000000212 -0.000000068 -0.000001348 25 6 -0.000000604 0.000000084 0.000005580 26 6 0.000000460 -0.000000917 -0.000001424 27 6 -0.000000102 0.000001755 -0.000000912 28 6 0.000000120 -0.000000023 -0.000001205 29 6 -0.000000254 0.000002596 -0.000000354 30 6 -0.000000226 0.000001744 -0.000000622 31 6 -0.000000178 0.000002741 -0.000000328 32 1 0.000000507 -0.000001601 -0.000002360 33 1 -0.000000025 -0.000001585 0.000001561 34 1 0.000000237 -0.000002829 0.000000971 35 1 -0.000000012 0.000002194 -0.000002671 36 1 0.000000199 0.000001503 -0.000003184 37 1 0.000000402 0.000000728 -0.000004489 38 1 -0.000000386 0.000001594 0.000001915 39 1 -0.000000542 0.000002890 0.000000773 40 1 0.000000298 -0.000002211 -0.000000780 41 1 -0.000000526 0.000003329 0.000000615 42 1 0.000000053 -0.000003584 0.000003748 43 1 0.000000848 -0.000003788 -0.000002187 44 1 -0.000000872 0.000001054 0.000006635 45 1 0.000000488 -0.000002319 -0.000001892 46 1 -0.000000246 0.000002346 -0.000000560 47 1 0.000000225 -0.000000698 -0.000001328 48 1 -0.000000509 0.000003987 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000075 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 19 20 21 32 DE= 1.73D-11 DEPred=-4.78D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00231 0.00282 0.00309 0.00519 Eigenvalues --- 0.00710 0.00962 0.01395 0.01415 0.01464 Eigenvalues --- 0.01684 0.01743 0.01878 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02118 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02236 0.02255 0.02392 Eigenvalues --- 0.02444 0.02540 0.02887 0.03751 0.04186 Eigenvalues --- 0.04776 0.04876 0.05307 0.05504 0.05588 Eigenvalues --- 0.05617 0.05756 0.05872 0.06260 0.07043 Eigenvalues --- 0.07948 0.08175 0.08336 0.09411 0.12724 Eigenvalues --- 0.14333 0.14928 0.15732 0.15960 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16022 0.16064 0.16144 0.16288 0.17111 Eigenvalues --- 0.17874 0.18688 0.19555 0.20039 0.21972 Eigenvalues --- 0.22426 0.22717 0.23047 0.23932 0.23988 Eigenvalues --- 0.24133 0.24306 0.24827 0.24930 0.24992 Eigenvalues --- 0.25093 0.25541 0.25773 0.26026 0.26202 Eigenvalues --- 0.26878 0.27631 0.28481 0.28793 0.30459 Eigenvalues --- 0.31153 0.31722 0.33089 0.34232 0.34422 Eigenvalues --- 0.34536 0.34657 0.34688 0.34833 0.35112 Eigenvalues --- 0.35408 0.35438 0.35456 0.35532 0.35540 Eigenvalues --- 0.35615 0.35655 0.35777 0.35912 0.36115 Eigenvalues --- 0.36306 0.40670 0.40986 0.41250 0.41471 Eigenvalues --- 0.41938 0.42730 0.43808 0.44111 0.45070 Eigenvalues --- 0.45688 0.46122 0.46226 0.46967 0.47093 Eigenvalues --- 0.47152 0.48062 0.48684 0.49358 0.50715 Eigenvalues --- 0.51076 0.53235 0.53726 0.54667 0.59110 Eigenvalues --- 0.63140 0.63855 1.25348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.34674168D-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= 3.94912138D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87562 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 -0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D5 -2.79926 0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 -0.00000 0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 0.00000 0.00000 -0.00000 -0.00000 3.12278 D9 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 0.00000 0.00000 -0.98755 D11 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0.00000 0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.109040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779769 2.571939 2 9 0 -3.577700 -1.139237 1.743098 3 9 0 -7.049504 -1.127870 -1.420501 4 8 0 -0.882466 0.274193 -1.279888 5 7 0 -2.122148 2.064589 0.712198 6 7 0 1.551505 -1.020733 0.240372 7 7 0 -1.799266 2.770903 -0.407700 8 7 0 -3.447508 3.818491 0.734443 9 7 0 8.667887 0.997692 -1.656656 10 6 0 -1.573649 -0.217545 -0.146171 11 6 0 -0.893202 -1.575599 0.259521 12 6 0 -1.443077 0.809675 1.014542 13 6 0 -3.058492 -0.466908 -0.481493 14 6 0 -0.817690 -2.546662 -0.933212 15 6 0 0.479828 -1.401640 0.870027 16 6 0 -3.987531 -0.910869 0.464945 17 6 0 -3.547693 -0.259409 -1.777334 18 6 0 2.665984 -0.992353 1.062382 19 6 0 -5.327030 -1.140571 0.184196 20 6 0 -4.884641 -0.475814 -2.111462 21 6 0 -3.105057 2.705764 1.373461 22 6 0 2.426224 -1.373285 2.361540 23 6 0 -5.752024 -0.912992 -1.119070 24 6 0 3.961039 -0.571657 0.497256 25 6 0 -2.625328 3.807674 -0.347668 26 6 0 5.140652 -0.577479 1.264749 27 6 0 4.032681 -0.150556 -0.843043 28 6 0 6.350612 -0.175512 0.717270 29 6 0 5.237907 0.253380 -1.401998 30 6 0 6.408419 0.244255 -0.624130 31 6 0 7.654321 0.659587 -1.193606 32 1 0 -1.532774 -2.017343 1.027970 33 1 0 -0.384614 1.023922 1.175056 34 1 0 -1.874225 0.421593 1.936232 35 1 0 -0.168679 -2.145039 -1.712388 36 1 0 -1.810719 -2.717958 -1.355554 37 1 0 -0.414577 -3.508351 -0.604842 38 1 0 -1.072620 1.231566 -1.347298 39 1 0 -2.850930 0.073885 -2.536587 40 1 0 -6.007275 -1.482911 0.954232 41 1 0 -5.250576 -0.311678 -3.118347 42 1 0 -3.526869 2.336724 2.297486 43 1 0 3.115727 -1.435856 3.190229 44 1 0 -2.626824 4.576591 -1.107764 45 1 0 5.120099 -0.901293 2.299418 46 1 0 3.128013 -0.143771 -1.438594 47 1 0 7.252020 -0.185569 1.319929 48 1 0 5.279166 0.576558 -2.436408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798782 4.697011 0.000000 4 O 4.665495 4.289581 6.325971 0.000000 5 N 5.154488 3.666863 6.246522 2.951396 0.000000 6 N 2.575303 5.346118 8.760556 3.148371 4.820535 7 N 6.013172 4.803952 6.617492 2.799070 1.362829 8 N 7.242611 5.060968 6.487268 4.816536 2.198464 9 N 9.384217 12.887172 15.862225 9.585127 11.098405 10 C 3.910782 2.904320 5.695402 1.415928 2.499157 11 C 2.852359 3.098055 6.397108 2.406579 3.868617 12 C 3.742030 2.980884 6.412140 2.421866 1.458547 13 C 5.065574 2.381261 4.152925 2.433465 2.951291 14 C 3.921300 4.094037 6.409831 2.842816 5.066816 15 C 1.766452 4.158683 7.874790 3.047359 4.337043 16 C 5.270046 1.361538 3.602454 3.753697 3.520531 17 C 6.310319 3.628834 3.625498 2.763262 3.692007 18 C 2.552560 6.282400 10.028649 4.436425 5.691549 19 C 6.573660 2.343145 2.354174 4.888685 4.563234 20 C 7.452784 4.123816 2.364157 4.155891 4.696602 21 C 6.043800 3.891536 6.169411 4.229977 1.347027 22 C 1.723894 6.040228 10.205562 5.188604 5.935233 23 C 7.538969 3.601510 1.349255 5.014764 5.039398 24 C 3.997950 7.662040 11.190140 5.228121 6.633337 25 C 7.157691 5.454378 6.714454 4.048715 2.101155 26 C 4.723087 8.749518 12.494536 6.593821 7.748168 27 C 4.999938 8.098365 11.140172 4.952768 6.723657 28 C 6.100935 10.027586 13.602947 7.517200 8.763888 29 C 6.319802 9.462871 12.364816 6.121626 7.868971 30 C 6.794756 10.355694 13.551112 7.320378 8.824396 31 C 8.222136 11.748120 14.813810 8.545918 10.059099 32 H 2.777837 2.337564 6.100860 3.316662 4.136333 33 H 3.336427 3.898426 7.469129 2.614709 2.077559 34 H 3.494484 2.318474 6.360190 3.368789 2.063774 35 H 4.399903 4.957161 6.961723 2.559146 5.235993 36 H 4.789115 3.900799 5.475169 3.133743 5.219708 37 H 3.803874 4.596833 7.096073 3.870691 5.975622 38 H 5.272805 4.631056 6.426153 0.978400 2.457023 39 H 6.527040 4.507278 4.507537 2.343985 3.879256 40 H 6.968358 2.577451 2.617567 5.860236 5.266645 41 H 8.409055 5.207399 2.604801 4.775307 5.486965 42 H 5.952657 3.520260 6.183510 4.903519 2.135518 43 H 2.455651 6.854498 11.166271 6.236326 6.769718 44 H 8.089659 6.457729 7.224872 4.645755 3.142787 45 H 4.451946 8.718820 12.727466 7.086888 7.985353 46 H 4.934416 7.488705 10.225001 4.035322 6.088264 47 H 6.797115 10.879862 14.592172 8.552210 9.659584 48 H 7.142878 9.942650 12.487324 6.276518 8.179695 6 7 8 9 10 6 N 0.000000 7 N 5.101389 0.000000 8 N 6.975122 2.262440 0.000000 9 N 7.636468 10.689502 12.667164 0.000000 10 C 3.249786 3.008342 4.536123 10.423407 0.000000 11 C 2.506957 4.489790 5.987173 10.085038 1.572229 12 C 3.594058 2.448685 3.626179 10.459553 1.555469 13 C 4.698923 3.474840 4.471519 11.875775 1.542525 14 C 3.052678 5.432877 7.086056 10.151945 2.572099 15 C 1.300018 4.923106 6.533921 8.898608 2.579052 16 C 5.544675 4.370979 4.767714 12.973180 2.584761 17 C 5.536477 3.757084 4.790441 12.280687 2.561113 18 C 1.385124 6.021768 7.786305 6.883043 4.476094 19 C 6.879808 5.300479 5.331760 14.276505 3.879302 20 C 6.874012 4.792026 5.348419 13.639981 3.858982 21 C 6.070769 2.209495 1.328074 12.276047 3.633211 22 C 2.321375 6.534351 8.006416 7.792675 4.860384 23 C 7.429753 5.449901 5.579716 14.555876 4.346148 24 C 2.464450 6.721069 8.614884 5.408938 5.583204 25 C 6.411337 1.326980 1.359066 11.710942 4.165215 26 C 3.758697 7.884873 9.662416 4.843259 6.870378 27 C 2.843805 6.537281 8.613653 4.844128 5.649871 28 C 4.896249 8.738846 10.580903 3.518763 7.971274 29 C 4.232057 7.539785 9.628646 3.519036 6.942345 30 C 5.092856 8.590512 10.571669 2.595953 8.009689 31 C 6.490311 9.718314 11.702421 1.164493 9.328554 32 H 3.335613 5.005943 6.148929 10.970466 2.149315 33 H 2.966952 2.749236 4.169541 9.485097 2.168106 34 H 4.085568 3.319472 3.931721 11.152437 2.198919 35 H 2.834849 5.341115 7.231970 9.378953 2.853455 36 H 4.090489 5.570113 7.054951 11.121955 2.787630 37 H 3.281480 6.433138 8.042075 10.193228 3.518982 38 H 3.805205 1.944329 4.082391 9.748224 1.947732 39 H 5.318940 3.593335 5.007755 11.589255 2.725888 40 H 7.606468 6.136541 5.891144 15.110609 4.740156 41 H 7.619190 5.362970 5.929025 14.056123 4.728899 42 H 6.426049 3.239006 2.155235 12.889543 4.038665 43 H 3.364636 7.402639 8.758716 7.761503 5.882694 44 H 7.113785 2.106051 2.154522 11.860873 5.001757 45 H 4.121747 8.288011 9.906028 5.643001 7.159237 46 H 2.464421 5.816884 7.978664 5.660450 4.876620 47 H 5.861639 9.677355 11.439195 3.502120 8.946669 48 H 4.859213 7.683424 9.834595 3.502684 7.268896 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542986 2.545064 0.000000 14 C 1.539895 3.930630 3.090408 0.000000 15 C 1.512677 2.934002 3.901287 2.499260 0.000000 16 C 3.171583 3.120349 1.398556 3.831261 4.512455 17 C 3.595478 3.656080 1.400564 3.660190 4.953196 18 C 3.694939 4.487090 5.952249 4.305144 2.232442 19 C 4.455755 4.424706 2.458297 4.853848 5.853044 20 C 4.771025 4.823769 2.447795 4.713468 6.206768 21 C 4.946032 2.546792 3.675441 6.175821 5.474999 22 C 3.934210 4.642328 6.243914 4.770240 2.452319 23 C 5.093889 5.107534 2.803678 5.201065 6.559822 24 C 4.962668 5.601797 7.088211 5.364992 3.598147 25 C 5.687580 3.498761 4.298557 6.632345 6.185607 26 C 6.197913 6.732926 8.383767 6.649102 4.749561 27 C 5.245066 5.861449 7.107427 5.410688 4.137944 28 C 7.392065 7.861333 9.489635 7.728583 5.999402 29 C 6.610318 7.126336 8.378328 6.688068 5.526346 30 C 7.576700 8.040581 9.494657 7.752510 6.331640 31 C 8.953647 9.362751 10.795391 9.062164 7.744714 32 H 1.093025 2.828473 2.647668 2.153546 2.110593 33 H 2.802567 1.091792 3.480855 4.169103 2.593002 34 H 2.786134 1.089040 2.835016 4.261516 3.162679 35 H 2.176607 4.217887 3.561214 1.090702 2.764429 36 H 2.180662 4.265761 2.718115 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722761 38 H 3.239481 2.427657 2.752839 3.809392 3.776295 39 H 3.791004 3.890238 2.135170 3.684039 4.987599 40 H 5.161875 5.107983 3.433495 5.623682 6.488159 41 H 5.656341 5.730205 3.432540 5.424061 7.066306 42 H 5.137682 2.884443 3.975230 6.451707 5.662740 43 H 4.967906 5.527994 7.248543 5.805896 3.511761 44 H 6.536387 4.482755 5.100533 7.351474 7.021553 45 H 6.385582 6.903158 8.649364 6.958051 4.881149 46 H 4.593898 5.274637 6.268437 4.647351 3.731602 47 H 8.330744 8.757196 10.470479 8.704690 6.895203 48 H 7.070922 7.559891 8.627112 7.013256 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680782 6.871025 0.000000 19 C 1.387746 2.791072 8.042478 0.000000 20 C 2.762599 1.394956 8.206829 2.430567 0.000000 21 C 3.831996 4.349217 6.861323 4.598457 5.043218 22 C 6.704264 7.352461 1.374921 8.056545 8.617538 23 C 2.371190 2.391559 8.696430 1.389573 1.388640 24 C 7.955871 7.851899 1.474286 9.310740 9.222834 25 C 4.978010 4.408613 7.281929 5.662791 5.154002 26 C 9.169219 9.211015 2.517351 10.538360 10.579020 27 C 8.161661 7.638509 2.491409 9.467815 9.012952 28 C 10.367334 10.208160 3.789830 11.729570 11.589772 29 C 9.484179 8.808553 3.773566 10.773903 10.173546 30 C 10.516472 10.035325 4.287113 11.844488 11.413320 31 C 11.863805 11.254796 5.718557 13.177799 12.623676 32 H 2.750840 3.875561 4.322194 3.984603 4.844313 33 H 4.150745 4.513161 3.658444 5.485828 5.770672 34 H 2.899345 4.129750 4.834910 4.175147 5.123649 35 H 4.565916 3.870085 4.130781 5.586999 5.018553 36 H 3.364269 3.039646 5.372616 4.150111 3.879125 37 H 4.545037 4.663345 4.312742 5.510096 5.607822 38 H 4.046105 2.921288 4.972880 5.106125 4.246246 39 H 3.357201 1.083064 6.672764 3.874097 2.149158 40 H 2.155458 3.874010 8.687794 1.082999 3.416582 41 H 3.846335 2.168146 8.978515 3.405832 1.083819 42 H 3.757296 4.831615 7.138604 4.449511 5.403031 43 H 7.626209 8.394158 2.219617 8.966803 9.645491 44 H 5.868318 4.968220 7.983514 6.453387 5.624228 45 H 9.290550 9.600133 2.749769 10.661797 10.942199 46 H 7.405597 6.685295 2.681127 8.666880 8.047710 47 H 11.295334 11.235315 4.663577 12.666270 12.615753 48 H 9.823541 8.890819 4.640229 11.059271 10.223310 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129769 8.900014 0.000000 24 C 7.838299 2.544371 9.852543 0.000000 25 C 2.099198 7.726598 5.714540 7.954412 0.000000 26 C 8.875991 3.033872 11.155517 1.407327 9.063107 27 C 8.001171 3.787495 9.818245 1.406719 7.761576 28 C 9.906665 4.420306 12.263352 2.432159 9.877619 29 C 9.128110 4.971501 11.055272 2.432744 8.693393 30 C 10.027743 5.233406 12.225407 2.812986 9.715090 31 C 11.249039 6.641133 13.498469 4.244445 10.784121 32 H 4.989908 4.226923 4.861219 5.705580 6.084150 33 H 3.204491 3.880097 6.150101 4.678674 3.884426 34 H 2.655013 4.679351 5.114031 6.091593 4.152818 35 H 6.455622 4.891423 5.748365 4.940914 6.582733 36 H 6.208027 5.794534 4.341396 6.430607 6.653067 37 H 7.054615 4.629048 5.957236 5.383754 7.647077 38 H 3.702241 5.725613 5.152479 5.656122 3.169621 39 H 4.720152 7.343997 3.376333 7.484908 4.333987 40 H 5.113083 8.550815 2.165304 10.020304 6.412706 41 H 5.821043 9.491545 2.147122 9.899193 5.615839 42 H 1.080712 7.014811 5.213906 8.232149 3.158055 43 H 7.691021 1.079840 9.873219 2.951864 8.542309 44 H 3.144070 8.542271 6.316844 8.513548 1.081194 45 H 9.028922 2.735617 11.396897 2.167918 9.443150 46 H 7.408013 4.055273 8.919016 2.150473 7.064345 47 H 10.753218 5.077788 13.250774 3.414148 10.783732 48 H 9.452185 5.912823 11.208983 3.415002 8.791130 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431739 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831097 6.161158 8.101644 7.543410 8.420618 33 H 5.753356 4.996460 6.856492 6.232791 7.070379 34 H 7.117411 6.553110 8.336087 7.858402 8.671164 35 H 6.285665 4.731294 7.230728 5.922831 7.081755 36 H 7.731054 6.403088 8.795905 7.649453 8.767207 37 H 6.553316 5.577601 7.656604 6.836421 7.786893 38 H 6.978552 5.313062 7.832412 6.386124 7.580482 39 H 8.873546 7.092430 9.763102 8.169993 9.456324 40 H 11.188946 10.286208 12.429111 11.619838 12.634231 41 H 11.280949 9.559384 12.219577 10.642998 11.935760 42 H 9.202448 8.555482 10.313730 9.738983 10.565236 43 H 2.923116 4.331291 4.262450 5.333453 5.311679 44 H 9.619093 8.170985 10.320252 8.979461 10.031883 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414412 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388551 3.254105 0.000000 34 H 10.032234 2.624869 1.777956 0.000000 35 H 8.326728 3.063759 4.292584 4.775867 0.000000 36 H 10.050922 2.499861 4.737028 4.549360 1.775348 37 H 9.100851 2.477810 4.869337 4.902254 1.773625 38 H 8.747016 4.050809 2.622736 3.475658 3.514522 39 H 10.606929 4.337838 4.556488 4.591401 3.577345 40 H 13.994382 4.506908 6.160137 4.655488 6.452788 41 H 13.083744 5.824370 6.625309 6.122597 5.582437 42 H 11.832985 4.954390 3.585674 2.555281 6.887868 43 H 6.648890 5.159656 4.729039 5.470122 5.943561 44 H 11.002375 7.016999 4.781238 5.205413 7.182503 45 H 4.589101 6.864609 5.939066 7.127587 6.753715 46 H 4.603572 5.596172 4.531360 6.060649 3.866292 47 H 2.682162 8.978487 7.733177 9.167159 8.252348 48 H 2.681942 8.070487 6.732103 8.385403 6.132725 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017910 4.842632 0.000000 39 H 3.204882 4.743403 2.432493 0.000000 40 H 4.946871 6.149096 6.084098 4.957009 0.000000 41 H 4.553047 6.318490 4.793071 2.499081 4.304681 42 H 6.468360 7.230129 4.530912 5.380111 4.748300 43 H 6.824793 5.582190 6.726555 8.406945 9.393139 44 H 7.344241 8.397217 3.696230 4.729283 7.238566 45 H 8.043341 6.772305 7.496492 9.374178 11.223469 46 H 5.569956 4.956359 4.420996 6.082822 9.537945 47 H 9.782864 8.574516 8.855620 10.817099 13.327630 48 H 7.892309 7.242916 6.477683 8.146237 11.963344 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538355 7.691126 0.000000 44 H 5.900991 4.174065 9.359442 0.000000 45 H 11.715405 9.233353 2.257612 10.081216 0.000000 46 H 8.546959 8.024874 4.805793 7.450464 4.302904 47 H 13.267596 11.113146 4.708520 11.232249 2.452906 48 H 10.589121 10.151561 6.355259 8.959366 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690350 0.0620743 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2342038208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3516 3280. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000788 -0.000003398 -0.000002242 2 9 0.000000414 -0.000002834 -0.000000908 3 9 0.000000123 0.000000866 -0.000000165 4 8 -0.000000195 0.000001469 0.000000419 5 7 -0.000000274 -0.000001297 0.000003162 6 7 0.000000800 -0.000000016 -0.000001621 7 7 -0.000000385 0.000000171 0.000004104 8 7 -0.000000512 -0.000001410 0.000005732 9 7 -0.000000352 0.000003494 -0.000000022 10 6 0.000000186 0.000000083 0.000000244 11 6 0.000000036 -0.000000437 -0.000002008 12 6 -0.000000056 -0.000001389 0.000001464 13 6 0.000000109 0.000000107 0.000000245 14 6 0.000000227 0.000000945 -0.000003245 15 6 0.000000240 -0.000001111 -0.000001521 16 6 -0.000000356 -0.000001442 -0.000000128 17 6 -0.000000343 0.000001864 0.000000025 18 6 0.000000289 -0.000001095 -0.000001368 19 6 0.000000354 -0.000000947 -0.000000688 20 6 -0.000000666 0.000001956 0.000000340 21 6 -0.000000010 -0.000002334 0.000004155 22 6 0.000000595 -0.000002707 -0.000002353 23 6 -0.000000012 0.000000573 0.000000118 24 6 0.000000116 -0.000000148 -0.000001212 25 6 -0.000000709 0.000000016 0.000005772 26 6 0.000000146 -0.000000960 -0.000001547 27 6 -0.000000193 0.000001673 -0.000000705 28 6 0.000000071 -0.000000124 -0.000000974 29 6 -0.000000344 0.000002627 -0.000000439 30 6 -0.000000107 0.000001797 -0.000000689 31 6 -0.000000366 0.000002690 -0.000000282 32 1 0.000000421 -0.000001629 -0.000002254 33 1 0.000000065 -0.000001651 0.000001571 34 1 0.000000248 -0.000002899 0.000000984 35 1 0.000000048 0.000002277 -0.000002685 36 1 0.000000136 0.000001519 -0.000003160 37 1 0.000000393 0.000000731 -0.000004428 38 1 -0.000000447 0.000001641 0.000001982 39 1 -0.000000304 0.000002959 0.000000628 40 1 0.000000450 -0.000002129 -0.000000922 41 1 -0.000000481 0.000003352 0.000000542 42 1 -0.000000013 -0.000003573 0.000003852 43 1 0.000000627 -0.000003767 -0.000002453 44 1 -0.000000866 0.000001064 0.000006604 45 1 0.000000533 -0.000002296 -0.000001977 46 1 -0.000000192 0.000002378 -0.000000580 47 1 0.000000274 -0.000000698 -0.000001322 48 1 -0.000000505 0.000004038 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000084 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 19 20 21 33 DE= 3.18D-12 DEPred=-4.11D-12 R=-7.75D-01 Trust test=-7.75D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00236 0.00293 0.00314 0.00527 Eigenvalues --- 0.00708 0.00961 0.01403 0.01417 0.01469 Eigenvalues --- 0.01707 0.01744 0.01876 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02117 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02256 0.02399 Eigenvalues --- 0.02444 0.02546 0.02907 0.03759 0.04119 Eigenvalues --- 0.04764 0.04878 0.05304 0.05504 0.05573 Eigenvalues --- 0.05615 0.05758 0.05871 0.06270 0.07048 Eigenvalues --- 0.07953 0.08203 0.08335 0.09412 0.12708 Eigenvalues --- 0.14209 0.15011 0.15677 0.15966 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16023 0.16061 0.16143 0.16299 0.17104 Eigenvalues --- 0.17873 0.18833 0.19493 0.20023 0.21969 Eigenvalues --- 0.22428 0.22731 0.22995 0.23916 0.23983 Eigenvalues --- 0.24176 0.24311 0.24828 0.24925 0.24993 Eigenvalues --- 0.25094 0.25563 0.25783 0.26036 0.26205 Eigenvalues --- 0.26865 0.27679 0.28445 0.28762 0.30335 Eigenvalues --- 0.31347 0.31705 0.33387 0.34212 0.34426 Eigenvalues --- 0.34536 0.34666 0.34688 0.34823 0.35098 Eigenvalues --- 0.35367 0.35436 0.35459 0.35535 0.35572 Eigenvalues --- 0.35640 0.35663 0.35761 0.35911 0.36105 Eigenvalues --- 0.36389 0.40667 0.41043 0.41260 0.41437 Eigenvalues --- 0.41951 0.42731 0.43769 0.44288 0.45118 Eigenvalues --- 0.45708 0.46122 0.46237 0.46940 0.47110 Eigenvalues --- 0.47150 0.48030 0.48653 0.49445 0.50523 Eigenvalues --- 0.51092 0.53163 0.53677 0.54694 0.59155 Eigenvalues --- 0.63112 0.63765 1.25343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.23512935D-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: 0.09153 0.90847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.282031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779775 2.571940 2 9 0 -3.577700 -1.139228 1.743102 3 9 0 -7.049507 -1.127870 -1.420493 4 8 0 -0.882467 0.274183 -1.279893 5 7 0 -2.122143 2.064591 0.712187 6 7 0 1.551503 -1.020735 0.240375 7 7 0 -1.799261 2.770899 -0.407715 8 7 0 -3.447497 3.818496 0.734428 9 7 0 8.667880 0.997711 -1.656649 10 6 0 -1.573648 -0.217548 -0.146173 11 6 0 -0.893203 -1.575602 0.259524 12 6 0 -1.443074 0.809677 1.014536 13 6 0 -3.058492 -0.466911 -0.481492 14 6 0 -0.817692 -2.546669 -0.933206 15 6 0 0.479827 -1.401643 0.870030 16 6 0 -3.987532 -0.910866 0.464949 17 6 0 -3.547695 -0.259417 -1.777334 18 6 0 2.665984 -0.992356 1.062384 19 6 0 -5.327030 -1.140566 0.184202 20 6 0 -4.884644 -0.475821 -2.111460 21 6 0 -3.105048 2.705771 1.373450 22 6 0 2.426224 -1.373290 2.361542 23 6 0 -5.752026 -0.912993 -1.119064 24 6 0 3.961037 -0.571657 0.497258 25 6 0 -2.625320 3.807673 -0.347685 26 6 0 5.140657 -0.577511 1.264742 27 6 0 4.032671 -0.150521 -0.843030 28 6 0 6.350615 -0.175538 0.717263 29 6 0 5.237896 0.253420 -1.401984 30 6 0 6.408415 0.244265 -0.624125 31 6 0 7.654316 0.659602 -1.193601 32 1 0 -1.532775 -2.017343 1.027974 33 1 0 -0.384610 1.023922 1.175049 34 1 0 -1.874221 0.421599 1.936227 35 1 0 -0.168680 -2.145049 -1.712382 36 1 0 -1.810721 -2.717965 -1.355548 37 1 0 -0.414581 -3.508358 -0.604832 38 1 0 -1.072619 1.231557 -1.347307 39 1 0 -2.850932 0.073872 -2.536588 40 1 0 -6.007276 -1.482902 0.954241 41 1 0 -5.250579 -0.311690 -3.118344 42 1 0 -3.526859 2.336736 2.297477 43 1 0 3.115727 -1.435861 3.190230 44 1 0 -2.626815 4.576586 -1.107784 45 1 0 5.120109 -0.901354 2.299401 46 1 0 3.127999 -0.143712 -1.438574 47 1 0 7.252028 -0.185620 1.319914 48 1 0 5.279150 0.576626 -2.436385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798782 4.697011 0.000000 4 O 4.665500 4.289582 6.325971 0.000000 5 N 5.154496 3.666863 6.246523 2.951396 0.000000 6 N 2.575302 5.346116 8.760556 3.148370 4.820530 7 N 6.013179 4.803952 6.617492 2.799070 1.362829 8 N 7.242618 5.060969 6.487272 4.816537 2.198464 9 N 9.384216 12.887166 15.862223 9.585122 11.098388 10 C 3.910785 2.904320 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397108 2.406579 3.868617 12 C 3.742037 2.980884 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433465 2.951291 14 C 3.921297 4.094039 6.409833 2.842815 5.066816 15 C 1.766452 4.158683 7.874790 3.047360 4.337043 16 C 5.270047 1.361538 3.602454 3.753697 3.520531 17 C 6.310320 3.628835 3.625498 2.763262 3.692008 18 C 2.552560 6.282398 10.028649 4.436426 5.691547 19 C 6.573660 2.343145 2.354174 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155891 4.696604 21 C 6.043807 3.891537 6.169415 4.229978 1.347027 22 C 1.723894 6.040228 10.205562 5.188607 5.935237 23 C 7.538970 3.601510 1.349255 5.014764 5.039398 24 C 3.997950 7.662038 11.190140 5.228120 6.633331 25 C 7.157699 5.454379 6.714457 4.048715 2.101155 26 C 4.723088 8.749520 12.494538 6.593828 7.748179 27 C 4.999938 8.098356 11.140168 4.952757 6.723627 28 C 6.100935 10.027586 13.602949 7.517204 8.763894 29 C 6.319801 9.462863 12.364812 6.121616 7.868941 30 C 6.794756 10.355690 13.551111 7.320374 8.824383 31 C 8.222136 11.748114 14.813809 8.545914 10.059084 32 H 2.777837 2.337565 6.100859 3.316662 4.136333 33 H 3.336435 3.898426 7.469129 2.614709 2.077559 34 H 3.494490 2.318473 6.360189 3.368789 2.063774 35 H 4.399900 4.957163 6.961726 2.559146 5.235993 36 H 4.789113 3.900802 5.475171 3.133741 5.219708 37 H 3.803868 4.596834 7.096074 3.870690 5.975622 38 H 5.272811 4.631056 6.426153 0.978400 2.457023 39 H 6.527042 4.507278 4.507537 2.343985 3.879257 40 H 6.968358 2.577451 2.617567 5.860236 5.266645 41 H 8.409056 5.207399 2.604801 4.775307 5.486966 42 H 5.952664 3.520262 6.183514 4.903520 2.135518 43 H 2.455652 6.854497 11.166271 6.236329 6.769722 44 H 8.089667 6.457729 7.224875 4.645756 3.142787 45 H 4.451946 8.718827 12.727470 7.086900 7.985380 46 H 4.934416 7.488692 10.224995 4.035300 6.088215 47 H 6.797115 10.879865 14.592175 8.552217 9.659599 48 H 7.142877 9.942638 12.487318 6.276501 8.179650 6 7 8 9 10 6 N 0.000000 7 N 5.101385 0.000000 8 N 6.975117 2.262440 0.000000 9 N 7.636468 10.689484 12.667141 0.000000 10 C 3.249785 3.008342 4.536124 10.423402 0.000000 11 C 2.506957 4.489790 5.987174 10.085037 1.572229 12 C 3.594054 2.448685 3.626179 10.459540 1.555469 13 C 4.698923 3.474841 4.471521 11.875771 1.542525 14 C 3.052680 5.432877 7.086057 10.151950 2.572100 15 C 1.300018 4.923107 6.533921 8.898608 2.579052 16 C 5.544674 4.370979 4.767716 12.973176 2.584762 17 C 5.536477 3.757086 4.790445 12.280685 2.561113 18 C 1.385124 6.021767 7.786302 6.883042 4.476093 19 C 6.879807 5.300480 5.331763 14.276501 3.879303 20 C 6.874012 4.792027 5.348423 13.639980 3.858983 21 C 6.070763 2.209495 1.328074 12.276026 3.633212 22 C 2.321375 6.534356 8.006419 7.792675 4.860386 23 C 7.429752 5.449902 5.579720 14.555874 4.346148 24 C 2.464450 6.721063 8.614876 5.408938 5.583202 25 C 6.411332 1.326980 1.359066 11.710920 4.165216 26 C 3.758696 7.884885 9.662427 4.843259 6.870382 27 C 2.843806 6.537249 8.613617 4.844128 5.649860 28 C 4.896249 8.738853 10.580908 3.518763 7.971276 29 C 4.232057 7.539751 9.628608 3.519036 6.942335 30 C 5.092855 8.590498 10.571651 2.595953 8.009684 31 C 6.490311 9.718297 11.702400 1.164493 9.328549 32 H 3.335613 5.005944 6.148930 10.970466 2.149315 33 H 2.966947 2.749237 4.169541 9.485082 2.168106 34 H 4.085564 3.319472 3.931721 11.152425 2.198919 35 H 2.834850 5.341114 7.231971 9.378958 2.853456 36 H 4.090490 5.570112 7.054953 11.121960 2.787629 37 H 3.281483 6.433138 8.042076 10.193237 3.518982 38 H 3.805203 1.944329 4.082392 9.748215 1.947732 39 H 5.318940 3.593337 5.007759 11.589254 2.725888 40 H 7.606467 6.136541 5.891147 15.110605 4.740156 41 H 7.619191 5.362972 5.929030 14.056123 4.728899 42 H 6.426044 3.239006 2.155235 12.889522 4.038666 43 H 3.364636 7.402644 8.758718 7.761502 5.882696 44 H 7.113781 2.106051 2.154522 11.860849 5.001758 45 H 4.121746 8.288040 9.906060 5.643001 7.159247 46 H 2.464422 5.816830 7.978608 5.660450 4.876601 47 H 5.861638 9.677372 11.439213 3.502120 8.946675 48 H 4.859213 7.683374 9.834539 3.502684 7.268881 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542986 2.545064 0.000000 14 C 1.539895 3.930630 3.090409 0.000000 15 C 1.512677 2.934001 3.901287 2.499260 0.000000 16 C 3.171583 3.120349 1.398556 3.831263 4.512455 17 C 3.595477 3.656081 1.400564 3.660190 4.953196 18 C 3.694939 4.487088 5.952249 4.305144 2.232442 19 C 4.455755 4.424706 2.458297 4.853850 5.853043 20 C 4.771024 4.823770 2.447795 4.713469 6.206768 21 C 4.946033 2.546792 3.675443 6.175822 5.474999 22 C 3.934210 4.642330 6.243915 4.770238 2.452319 23 C 5.093889 5.107534 2.803678 5.201066 6.559822 24 C 4.962668 5.601792 7.088210 5.364993 3.598147 25 C 5.687581 3.498761 4.298559 6.632346 6.185607 26 C 6.197912 6.732934 8.383771 6.649096 4.749560 27 C 5.245066 5.861426 7.107420 5.410700 4.137944 28 C 7.392064 7.861336 9.489637 7.728579 5.999402 29 C 6.610319 7.126314 8.378320 6.688079 5.526346 30 C 7.576700 8.040571 9.494654 7.752514 6.331640 31 C 8.953647 9.362739 10.795388 9.062169 7.744714 32 H 1.093025 2.828474 2.647667 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169103 2.593001 34 H 2.786134 1.089040 2.835016 4.261516 3.162678 35 H 2.176607 4.217886 3.561216 1.090702 2.764429 36 H 2.180662 4.265761 2.718116 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722762 38 H 3.239481 2.427657 2.752839 3.809391 3.776297 39 H 3.791003 3.890238 2.135170 3.684038 4.987599 40 H 5.161876 5.107983 3.433495 5.623685 6.488158 41 H 5.656341 5.730206 3.432540 5.424062 7.066306 42 H 5.137683 2.884443 3.975232 6.451709 5.662739 43 H 4.967906 5.527997 7.248544 5.805894 3.511762 44 H 6.536387 4.482755 5.100534 7.351474 7.021553 45 H 6.385581 6.903179 8.649372 6.958038 4.881148 46 H 4.593899 5.274599 6.268424 4.647373 3.731602 47 H 8.330743 8.757206 10.470483 8.704682 6.895202 48 H 7.070923 7.559858 8.627100 7.013273 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680781 6.871026 0.000000 19 C 1.387746 2.791072 8.042477 0.000000 20 C 2.762600 1.394956 8.206830 2.430567 0.000000 21 C 3.831998 4.349220 6.861319 4.598459 5.043221 22 C 6.704264 7.352463 1.374921 8.056545 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388640 24 C 7.955869 7.851899 1.474286 9.310739 9.222834 25 C 4.978012 4.408615 7.281927 5.662792 5.154005 26 C 9.169221 9.211019 2.517350 10.538362 10.579023 27 C 8.161653 7.638503 2.491409 9.467809 9.012948 28 C 10.367336 10.208163 3.789830 11.729571 11.589775 29 C 9.484172 8.808547 3.773566 10.773897 10.173542 30 C 10.516469 10.035323 4.287113 11.844485 11.413320 31 C 11.863801 11.254794 5.718557 13.177796 12.623674 32 H 2.750839 3.875559 4.322194 3.984603 4.844312 33 H 4.150745 4.513161 3.658441 5.485828 5.770673 34 H 2.899345 4.129750 4.834908 4.175146 5.123649 35 H 4.565918 3.870087 4.130780 5.587003 5.018556 36 H 3.364272 3.039645 5.372616 4.150114 3.879125 37 H 4.545038 4.663344 4.312743 5.510097 5.607822 38 H 4.046105 2.921289 4.972881 5.106125 4.246246 39 H 3.357201 1.083064 6.672765 3.874097 2.149158 40 H 2.155458 3.874010 8.687793 1.082999 3.416582 41 H 3.846335 2.168146 8.978516 3.405832 1.083819 42 H 3.757299 4.831618 7.138600 4.449514 5.403034 43 H 7.626209 8.394159 2.219617 8.966803 9.645492 44 H 5.868319 4.968223 7.983512 6.453389 5.624231 45 H 9.290556 9.600140 2.749769 10.661802 10.942205 46 H 7.405586 6.685285 2.681127 8.666870 8.047702 47 H 11.295337 11.235320 4.663577 12.666273 12.615758 48 H 9.823531 8.890810 4.640229 11.059262 10.223303 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129773 8.900014 0.000000 24 C 7.838291 2.544371 9.852543 0.000000 25 C 2.099198 7.726602 5.714543 7.954405 0.000000 26 C 8.876001 3.033872 11.155519 1.407326 9.063120 27 C 8.001139 3.787495 9.818241 1.406719 7.761541 28 C 9.906669 4.420306 12.263354 2.432158 9.877626 29 C 9.128076 4.971500 11.055268 2.432744 8.693355 30 C 10.027726 5.233406 12.225405 2.812985 9.715074 31 C 11.249020 6.641132 13.498467 4.244445 10.784101 32 H 4.989909 4.226923 4.861218 5.705580 6.084151 33 H 3.204490 3.880101 6.150101 4.678667 3.884426 34 H 2.655013 4.679353 5.114030 6.091587 4.152818 35 H 6.455623 4.891420 5.748369 4.940914 6.582733 36 H 6.208029 5.794533 4.341398 6.430608 6.653067 37 H 7.054616 4.629045 5.957237 5.383758 7.647077 38 H 3.702241 5.725617 5.152479 5.656120 3.169621 39 H 4.720155 7.343999 3.376333 7.484908 4.333990 40 H 5.113086 8.550814 2.165304 10.020302 6.412708 41 H 5.821047 9.491546 2.147122 9.899194 5.615843 42 H 1.080712 7.014812 5.213910 8.232140 3.158055 43 H 7.691023 1.079840 9.873219 2.951863 8.542313 44 H 3.144070 8.542275 6.316846 8.513541 1.081194 45 H 9.028951 2.735618 11.396901 2.167918 9.443181 46 H 7.407962 4.055272 8.919009 2.150473 7.064287 47 H 10.753233 5.077788 13.250777 3.414148 10.783750 48 H 9.452136 5.912822 11.208976 3.415002 8.791073 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831096 6.161159 8.101644 7.543411 8.420618 33 H 5.753365 4.996432 6.856496 6.232764 7.070367 34 H 7.117417 6.553089 8.336089 7.858381 8.671154 35 H 6.285658 4.731307 7.230723 5.922843 7.081758 36 H 7.731049 6.403099 8.795902 7.649463 8.767210 37 H 6.553308 5.577621 7.656599 6.836441 7.786901 38 H 6.978562 5.313043 7.832418 6.386105 7.580476 39 H 8.873550 7.092424 9.763105 8.169988 9.456323 40 H 11.188947 10.286202 12.429112 11.619832 12.634228 41 H 11.280953 9.559381 12.219580 10.642996 11.935760 42 H 9.202457 8.555451 10.313733 9.738950 10.565220 43 H 2.923117 4.331290 4.262450 5.333451 5.311678 44 H 9.619107 8.170949 10.320259 8.979421 10.031865 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388538 3.254106 0.000000 34 H 10.032223 2.624870 1.777956 0.000000 35 H 8.326732 3.063759 4.292582 4.775867 0.000000 36 H 10.050926 2.499861 4.737027 4.549360 1.775348 37 H 9.100860 2.477810 4.869336 4.902254 1.773625 38 H 8.747008 4.050809 2.622737 3.475658 3.514521 39 H 10.606928 4.337836 4.556488 4.591400 3.577346 40 H 13.994379 4.506907 6.160137 4.655487 6.452791 41 H 13.083744 5.824369 6.625310 6.122597 5.582440 42 H 11.832966 4.954392 3.585673 2.555281 6.887869 43 H 6.648889 5.159656 4.729043 5.470125 5.943558 44 H 11.002354 7.017000 4.781237 5.205413 7.182503 45 H 4.589101 6.864607 5.939091 7.127606 6.753701 46 H 4.603572 5.596174 4.531315 6.060616 3.866317 47 H 2.682162 8.978486 7.733190 9.167169 8.252339 48 H 2.681942 8.070489 6.732066 8.385374 6.132744 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017908 4.842631 0.000000 39 H 3.204879 4.743402 2.432493 0.000000 40 H 4.946875 6.149098 6.084098 4.957009 0.000000 41 H 4.553047 6.318489 4.793072 2.499081 4.304681 42 H 6.468363 7.230131 4.530913 5.380114 4.748303 43 H 6.824792 5.582188 6.726560 8.406947 9.393138 44 H 7.344241 8.397218 3.696230 4.729286 7.238568 45 H 8.043329 6.772285 7.496511 9.374186 11.223473 46 H 5.569975 4.956394 4.420960 6.082811 9.537936 47 H 9.782857 8.574505 8.855632 10.817104 13.327633 48 H 7.892325 7.242945 6.477653 8.146228 11.963336 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538356 7.691127 0.000000 44 H 5.900995 4.174065 9.359446 0.000000 45 H 11.715411 9.233379 2.257614 10.081249 0.000000 46 H 8.546954 8.024826 4.805791 7.450404 4.302904 47 H 13.267600 11.113160 4.708521 11.232269 2.452906 48 H 10.589116 10.151514 6.355258 8.959305 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620744 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2342744815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 624. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003335 -0.000002201 2 9 0.000000443 -0.000002857 -0.000000802 3 9 0.000000018 0.000000843 -0.000000181 4 8 -0.000000244 0.000001515 0.000000539 5 7 -0.000000240 -0.000001272 0.000003244 6 7 0.000000543 -0.000000023 -0.000001552 7 7 -0.000000468 0.000000224 0.000004077 8 7 -0.000000509 -0.000001472 0.000005797 9 7 -0.000000414 0.000003470 -0.000000005 10 6 0.000000065 0.000000015 0.000000131 11 6 0.000000126 -0.000000473 -0.000001938 12 6 -0.000000007 -0.000001516 0.000001458 13 6 0.000000051 0.000000138 0.000000162 14 6 0.000000208 0.000001044 -0.000003169 15 6 0.000000336 -0.000001132 -0.000001731 16 6 -0.000000045 -0.000001304 -0.000000353 17 6 -0.000000310 0.000001832 0.000000209 18 6 0.000000302 -0.000001055 -0.000001496 19 6 0.000000224 -0.000001010 -0.000000600 20 6 -0.000000449 0.000002017 0.000000319 21 6 -0.000000119 -0.000002309 0.000004163 22 6 0.000000589 -0.000002773 -0.000002281 23 6 -0.000000031 0.000000593 0.000000012 24 6 0.000000112 -0.000000119 -0.000001251 25 6 -0.000000611 0.000000032 0.000005652 26 6 0.000000164 -0.000000954 -0.000001526 27 6 -0.000000176 0.000001658 -0.000000665 28 6 0.000000111 -0.000000079 -0.000001029 29 6 -0.000000360 0.000002616 -0.000000471 30 6 -0.000000166 0.000001765 -0.000000630 31 6 -0.000000222 0.000002731 -0.000000322 32 1 0.000000425 -0.000001626 -0.000002267 33 1 0.000000062 -0.000001643 0.000001557 34 1 0.000000251 -0.000002882 0.000001004 35 1 0.000000037 0.000002248 -0.000002692 36 1 0.000000149 0.000001514 -0.000003170 37 1 0.000000407 0.000000721 -0.000004443 38 1 -0.000000419 0.000001618 0.000001963 39 1 -0.000000388 0.000002939 0.000000652 40 1 0.000000414 -0.000002150 -0.000000881 41 1 -0.000000485 0.000003346 0.000000567 42 1 0.000000018 -0.000003582 0.000003819 43 1 0.000000649 -0.000003783 -0.000002390 44 1 -0.000000874 0.000001071 0.000006619 45 1 0.000000528 -0.000002286 -0.000001958 46 1 -0.000000208 0.000002357 -0.000000588 47 1 0.000000263 -0.000000685 -0.000001325 48 1 -0.000000493 0.000004012 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000046 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 19 20 21 34 DE= -2.68D-11 DEPred=-1.28D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00237 0.00297 0.00332 0.00527 Eigenvalues --- 0.00706 0.00961 0.01401 0.01410 0.01469 Eigenvalues --- 0.01711 0.01744 0.01878 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02118 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02400 Eigenvalues --- 0.02444 0.02550 0.02908 0.03758 0.04238 Eigenvalues --- 0.04779 0.04901 0.05306 0.05505 0.05609 Eigenvalues --- 0.05617 0.05771 0.05866 0.06289 0.07071 Eigenvalues --- 0.07938 0.08238 0.08337 0.09412 0.12712 Eigenvalues --- 0.14325 0.15039 0.15733 0.15971 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16024 0.16064 0.16143 0.16346 0.17105 Eigenvalues --- 0.17864 0.18855 0.19545 0.20096 0.21977 Eigenvalues --- 0.22432 0.22746 0.23043 0.23938 0.24004 Eigenvalues --- 0.24206 0.24323 0.24829 0.24943 0.24994 Eigenvalues --- 0.25095 0.25563 0.25782 0.26051 0.26239 Eigenvalues --- 0.26960 0.27709 0.28478 0.28811 0.30423 Eigenvalues --- 0.31418 0.31744 0.33224 0.34211 0.34427 Eigenvalues --- 0.34536 0.34653 0.34692 0.34830 0.35104 Eigenvalues --- 0.35373 0.35436 0.35463 0.35534 0.35585 Eigenvalues --- 0.35638 0.35661 0.35777 0.35915 0.36112 Eigenvalues --- 0.36340 0.40711 0.41081 0.41307 0.41483 Eigenvalues --- 0.41966 0.42734 0.43754 0.44274 0.45127 Eigenvalues --- 0.45718 0.46127 0.46241 0.46950 0.47107 Eigenvalues --- 0.47158 0.48030 0.48673 0.49412 0.50697 Eigenvalues --- 0.51114 0.53242 0.53689 0.54704 0.59188 Eigenvalues --- 0.62993 0.63525 1.25435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.51578535D-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=F Rises=F RFO-DIIS coefs: 0.93037 0.06963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 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D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.009586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779797 2.571933 2 9 0 -3.577695 -1.139221 1.743108 3 9 0 -7.049516 -1.127860 -1.420472 4 8 0 -0.882470 0.274173 -1.279904 5 7 0 -2.122130 2.064590 0.712178 6 7 0 1.551502 -1.020739 0.240372 7 7 0 -1.799248 2.770894 -0.407726 8 7 0 -3.447476 3.818502 0.734420 9 7 0 8.667873 0.997742 -1.656633 10 6 0 -1.573648 -0.217553 -0.146179 11 6 0 -0.893206 -1.575609 0.259517 12 6 0 -1.443065 0.809673 1.014526 13 6 0 -3.058495 -0.466913 -0.481491 14 6 0 -0.817696 -2.546676 -0.933212 15 6 0 0.479825 -1.401653 0.870025 16 6 0 -3.987531 -0.910861 0.464956 17 6 0 -3.547702 -0.259422 -1.777332 18 6 0 2.665981 -0.992365 1.062382 19 6 0 -5.327032 -1.140557 0.184216 20 6 0 -4.884653 -0.475822 -2.111451 21 6 0 -3.105029 2.705776 1.373443 22 6 0 2.426221 -1.373309 2.361537 23 6 0 -5.752032 -0.912987 -1.119050 24 6 0 3.961034 -0.571659 0.497260 25 6 0 -2.625302 3.807672 -0.347695 26 6 0 5.140652 -0.577509 1.264746 27 6 0 4.032668 -0.150517 -0.843026 28 6 0 6.350609 -0.175529 0.717271 29 6 0 5.237892 0.253432 -1.401977 30 6 0 6.408410 0.244280 -0.624116 31 6 0 7.654309 0.659626 -1.193588 32 1 0 -1.532779 -2.017348 1.027968 33 1 0 -0.384600 1.023915 1.175035 34 1 0 -1.874210 0.421599 1.936221 35 1 0 -0.168682 -2.145059 -1.712388 36 1 0 -1.810725 -2.717969 -1.355555 37 1 0 -0.414590 -3.508366 -0.604837 38 1 0 -1.072618 1.231547 -1.347318 39 1 0 -2.850940 0.073862 -2.536591 40 1 0 -6.007275 -1.482888 0.954258 41 1 0 -5.250593 -0.311694 -3.118334 42 1 0 -3.526839 2.336744 2.297473 43 1 0 3.115724 -1.435884 3.190225 44 1 0 -2.626797 4.576584 -1.107796 45 1 0 5.120104 -0.901356 2.299404 46 1 0 3.127997 -0.143710 -1.438571 47 1 0 7.252021 -0.185608 1.319924 48 1 0 5.279146 0.576642 -2.436377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154503 3.666863 6.246524 2.951396 0.000000 6 N 2.575303 5.346111 8.760558 3.148373 4.820521 7 N 6.013188 4.803952 6.617495 2.799070 1.362829 8 N 7.242625 5.060970 6.487276 4.816537 2.198464 9 N 9.384217 12.887155 15.862227 9.585120 11.098360 10 C 3.910790 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742044 2.980883 6.412140 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951293 14 C 3.921294 4.094046 6.409839 2.842812 5.066816 15 C 1.766452 4.158680 7.874790 3.047365 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520532 17 C 6.310321 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028649 4.436431 5.691539 19 C 6.573655 2.343145 2.354173 4.888685 4.563235 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043813 3.891537 6.169416 4.229978 1.347027 22 C 1.723894 6.040220 10.205559 5.188615 5.935236 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190141 5.228123 6.633316 25 C 7.157707 5.454380 6.714461 4.048715 2.101155 26 C 4.723088 8.749510 12.494537 6.593830 7.748162 27 C 4.999937 8.098348 11.140172 4.952757 6.723607 28 C 6.100935 10.027575 13.602949 7.517205 8.763873 29 C 6.319801 9.462854 12.364817 6.121614 7.868917 30 C 6.794756 10.355680 13.551114 7.320374 8.824359 31 C 8.222136 11.748104 14.813813 8.545912 10.059057 32 H 2.777836 2.337566 6.100855 3.316661 4.136336 33 H 3.336445 3.898425 7.469129 2.614711 2.077559 34 H 3.494494 2.318472 6.360188 3.368789 2.063774 35 H 4.399897 4.957169 6.961737 2.559144 5.235992 36 H 4.789110 3.900813 5.475179 3.133734 5.219708 37 H 3.803862 4.596839 7.096077 3.870688 5.975622 38 H 5.272820 4.631057 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879260 40 H 6.968351 2.577450 2.617566 5.860236 5.266645 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952669 3.520261 6.183514 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236337 6.769723 44 H 8.089676 6.457731 7.224880 4.645755 3.142787 45 H 4.451946 8.718816 12.727468 7.086904 7.985366 46 H 4.934415 7.488686 10.225000 4.035299 6.088196 47 H 6.797115 10.879853 14.592175 8.552219 9.659578 48 H 7.142877 9.942630 12.487325 6.276497 8.179625 6 7 8 9 10 6 N 0.000000 7 N 5.101377 0.000000 8 N 6.975107 2.262440 0.000000 9 N 7.636468 10.689456 12.667103 0.000000 10 C 3.249783 3.008342 4.536125 10.423395 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594044 2.448685 3.626179 10.459518 1.555469 13 C 4.698923 3.474843 4.471524 11.875768 1.542525 14 C 3.052685 5.432875 7.086059 10.151958 2.572100 15 C 1.300018 4.923107 6.533920 8.898608 2.579053 16 C 5.544673 4.370981 4.767719 12.973171 2.584762 17 C 5.536480 3.757090 4.790449 12.280688 2.561114 18 C 1.385124 6.021761 7.786292 6.883042 4.476092 19 C 6.879806 5.300482 5.331766 14.276498 3.879303 20 C 6.874016 4.792032 5.348428 13.639986 3.858983 21 C 6.070753 2.209495 1.328074 12.275991 3.633212 22 C 2.321374 6.534358 8.006418 7.792675 4.860387 23 C 7.429754 5.449905 5.579723 14.555877 4.346148 24 C 2.464449 6.721050 8.614858 5.408938 5.583198 25 C 6.411324 1.326980 1.359066 11.710885 4.165216 26 C 3.758696 7.884871 9.662407 4.843259 6.870378 27 C 2.843805 6.537230 8.613594 4.844128 5.649855 28 C 4.896248 8.738833 10.580881 3.518763 7.971271 29 C 4.232056 7.539728 9.628578 3.519036 6.942328 30 C 5.092855 8.590475 10.571621 2.595953 8.009679 31 C 6.490311 9.718271 11.702365 1.164493 9.328542 32 H 3.335614 5.005945 6.148933 10.970467 2.149314 33 H 2.966934 2.749236 4.169540 9.485056 2.168107 34 H 4.085553 3.319472 3.931722 11.152401 2.198919 35 H 2.834854 5.341112 7.231971 9.378966 2.853457 36 H 4.090494 5.570110 7.054955 11.121968 2.787628 37 H 3.281491 6.433137 8.042077 10.193253 3.518982 38 H 3.805202 1.944329 4.082391 9.748205 1.947732 39 H 5.318945 3.593341 5.007763 11.589260 2.725888 40 H 7.606465 6.136542 5.891149 15.110600 4.740157 41 H 7.619196 5.362977 5.929035 14.056133 4.728900 42 H 6.426033 3.239006 2.155235 12.889487 4.038667 43 H 3.364635 7.402648 8.758718 7.761503 5.882698 44 H 7.113773 2.106051 2.154522 11.860814 5.001758 45 H 4.121746 8.288029 9.906042 5.643001 7.159245 46 H 2.464420 5.816812 7.978587 5.660450 4.876596 47 H 5.861638 9.677353 11.439185 3.502120 8.946670 48 H 4.859212 7.683347 9.834507 3.502684 7.268874 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542986 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595477 3.656082 1.400564 3.660191 4.953198 18 C 3.694939 4.487080 5.952249 4.305147 2.232441 19 C 4.455755 4.424706 2.458297 4.853856 5.853042 20 C 4.771024 4.823771 2.447796 4.713472 6.206770 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642329 6.243915 4.770238 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559822 24 C 4.962669 5.601779 7.088209 5.364998 3.598146 25 C 5.687581 3.498761 4.298562 6.632346 6.185607 26 C 6.197913 6.732920 8.383769 6.649102 4.749560 27 C 5.245066 5.861409 7.107419 5.410707 4.137943 28 C 7.392065 7.861319 9.489635 7.728586 5.999402 29 C 6.610318 7.126294 8.378318 6.688086 5.526345 30 C 7.576700 8.040551 9.494652 7.752521 6.331640 31 C 8.953647 9.362718 10.795385 9.062177 7.744713 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776299 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161876 5.107983 3.433495 5.623692 6.488156 41 H 5.656340 5.730207 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975233 6.451711 5.662737 43 H 4.967906 5.527997 7.248544 5.805893 3.511761 44 H 6.536388 4.482755 5.100538 7.351474 7.021553 45 H 6.385582 6.903167 8.649370 6.958044 4.881149 46 H 4.593899 5.274583 6.268424 4.647378 3.731601 47 H 8.330743 8.757190 10.470481 8.704689 6.895202 48 H 7.070923 7.559838 8.627098 7.013280 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349222 6.861309 4.598460 5.043224 22 C 6.704260 7.352465 1.374921 8.056540 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955865 7.851903 1.474286 9.310736 9.222838 25 C 4.978014 4.408620 7.281919 5.662795 5.154011 26 C 9.169216 9.211021 2.517350 10.538357 10.579026 27 C 8.161650 7.638507 2.491409 9.467808 9.012954 28 C 10.367330 10.208166 3.789830 11.729567 11.589779 29 C 9.484168 8.808551 3.773566 10.773896 10.173548 30 C 10.516464 10.035326 4.287113 11.844482 11.413325 31 C 11.863796 11.254797 5.718557 13.177793 12.623680 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658431 5.485827 5.770674 34 H 2.899344 4.129750 4.834897 4.175145 5.123649 35 H 4.565926 3.870093 4.130783 5.587012 5.018564 36 H 3.364281 3.039644 5.372619 4.150124 3.879127 37 H 4.545042 4.663344 4.312749 5.510101 5.607823 38 H 4.046106 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757299 4.831620 7.138588 4.449514 5.403036 43 H 7.626204 8.394161 2.219616 8.966797 9.645493 44 H 5.868322 4.968229 7.983506 6.453392 5.624238 45 H 9.290550 9.600142 2.749769 10.661796 10.942207 46 H 7.405584 6.685290 2.681127 8.666871 8.047709 47 H 11.295331 11.235322 4.663577 12.666268 12.615761 48 H 9.823528 8.890814 4.640229 11.059262 10.223310 21 22 23 24 25 21 C 0.000000 22 C 6.943341 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838273 2.544370 9.852544 0.000000 25 C 2.099198 7.726603 5.714547 7.954390 0.000000 26 C 8.875981 3.033872 11.155519 1.407326 9.063103 27 C 8.001117 3.787494 9.818244 1.406719 7.761520 28 C 9.906643 4.420306 12.263354 2.432158 9.877603 29 C 9.128049 4.971500 11.055271 2.432744 8.693328 30 C 10.027698 5.233406 12.225407 2.812986 9.715046 31 C 11.248988 6.641132 13.498469 4.244445 10.784069 32 H 4.989912 4.226923 4.861213 5.705580 6.084153 33 H 3.204490 3.880101 6.150101 4.678650 3.884425 34 H 2.655013 4.679348 5.114030 6.091571 4.152818 35 H 6.455624 4.891419 5.748378 4.940919 6.582733 36 H 6.208031 5.794532 4.341405 6.430612 6.653067 37 H 7.054617 4.629045 5.957240 5.383767 7.647077 38 H 3.702241 5.725623 5.152480 5.656118 3.169620 39 H 4.720158 7.344004 3.376333 7.484914 4.333995 40 H 5.113086 8.550807 2.165304 10.020298 6.412710 41 H 5.821050 9.491548 2.147122 9.899200 5.615850 42 H 1.080712 7.014807 5.213910 8.232121 3.158055 43 H 7.691022 1.079840 9.873215 2.951863 8.542315 44 H 3.144070 8.542277 6.316852 8.513526 1.081194 45 H 9.028933 2.735618 11.396900 2.167918 9.443167 46 H 7.407942 4.055271 8.919013 2.150473 7.064268 47 H 10.753207 5.077789 13.250776 3.414148 10.783726 48 H 9.452107 5.912822 11.208980 3.415002 8.791043 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101644 7.543411 8.420619 33 H 5.753348 4.996410 6.856475 6.232740 7.070343 34 H 7.117400 6.553071 8.336070 7.858361 8.671133 35 H 6.285663 4.731313 7.230729 5.922850 7.081766 36 H 7.731054 6.403104 8.795908 7.649469 8.767217 37 H 6.553318 5.577632 7.656611 6.836454 7.786915 38 H 6.978559 5.313037 7.832413 6.386097 7.580468 39 H 8.873556 7.092431 9.763111 8.169994 9.456329 40 H 11.188940 10.286199 12.429105 11.619829 12.634223 41 H 11.280958 9.559390 12.219587 10.643005 11.935768 42 H 9.202434 8.555428 10.313706 9.738923 10.565191 43 H 2.923117 4.331289 4.262450 5.333451 5.311678 44 H 9.619090 8.170928 10.320236 8.979394 10.031838 45 H 1.084351 3.408980 2.131692 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388512 3.254109 0.000000 34 H 10.032200 2.624874 1.777956 0.000000 35 H 8.326740 3.063759 4.292578 4.775867 0.000000 36 H 10.050933 2.499861 4.737026 4.549363 1.775348 37 H 9.100874 2.477809 4.869335 4.902254 1.773625 38 H 8.746999 4.050809 2.622737 3.475657 3.514519 39 H 10.606934 4.337832 4.556490 4.591401 3.577349 40 H 13.994374 4.506905 6.160136 4.655485 6.452801 41 H 13.083754 5.824364 6.625312 6.122598 5.582448 42 H 11.832933 4.954396 3.585673 2.555282 6.887870 43 H 6.648890 5.159655 4.729046 5.470121 5.943557 44 H 11.002321 7.017001 4.781237 5.205413 7.182503 45 H 4.589101 6.864608 5.939078 7.127591 6.753705 46 H 4.603572 5.596174 4.531293 6.060600 3.866324 47 H 2.682163 8.978487 7.733170 9.167149 8.252345 48 H 2.681942 8.070489 6.732040 8.385353 6.132751 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204873 4.743399 2.432496 0.000000 40 H 4.946887 6.149103 6.084099 4.957010 0.000000 41 H 4.553047 6.318490 4.793075 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380116 4.748303 43 H 6.824791 5.582186 6.726567 8.406952 9.393129 44 H 7.344240 8.397217 3.696230 4.729292 7.238570 45 H 8.043334 6.772294 7.496511 9.374191 11.223465 46 H 5.569979 4.956404 4.420953 6.082818 9.537936 47 H 9.782863 8.574518 8.855627 10.817110 13.327625 48 H 7.892332 7.242959 6.477642 8.146234 11.963334 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538358 7.691123 0.000000 44 H 5.901003 4.174064 9.359450 0.000000 45 H 11.715415 9.233359 2.257614 10.081236 0.000000 46 H 8.546963 8.024806 4.805790 7.450385 4.302904 47 H 13.267607 11.113131 4.708521 11.232246 2.452906 48 H 10.589126 10.151485 6.355258 8.959274 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2344471868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1456 729. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000629 -0.000003338 -0.000002334 2 9 0.000000448 -0.000002857 -0.000000801 3 9 -0.000000157 0.000000808 -0.000000214 4 8 -0.000000276 0.000001573 0.000000709 5 7 -0.000000190 -0.000001311 0.000003233 6 7 0.000000141 -0.000000107 -0.000001407 7 7 -0.000000510 0.000000343 0.000004067 8 7 -0.000000405 -0.000001555 0.000005737 9 7 -0.000000391 0.000003478 -0.000000017 10 6 -0.000000058 -0.000000071 0.000000032 11 6 0.000000268 -0.000000545 -0.000001810 12 6 0.000000078 -0.000001642 0.000001409 13 6 -0.000000055 0.000000178 -0.000000070 14 6 0.000000209 0.000001133 -0.000003104 15 6 0.000000376 -0.000001054 -0.000001897 16 6 0.000000365 -0.000001181 -0.000000417 17 6 -0.000000239 0.000001814 0.000000466 18 6 0.000000234 -0.000001048 -0.000001779 19 6 0.000000159 -0.000001076 -0.000000439 20 6 -0.000000199 0.000002085 0.000000293 21 6 -0.000000257 -0.000002246 0.000004274 22 6 0.000000612 -0.000002751 -0.000002080 23 6 -0.000000063 0.000000626 -0.000000224 24 6 0.000000170 -0.000000087 -0.000001277 25 6 -0.000000628 0.000000060 0.000005579 26 6 0.000000305 -0.000000922 -0.000001523 27 6 -0.000000095 0.000001706 -0.000000742 28 6 0.000000151 0.000000016 -0.000001308 29 6 -0.000000174 0.000002625 -0.000000350 30 6 -0.000000097 0.000001767 -0.000000644 31 6 -0.000000523 0.000002619 -0.000000172 32 1 0.000000468 -0.000001614 -0.000002275 33 1 0.000000044 -0.000001630 0.000001542 34 1 0.000000232 -0.000002873 0.000001018 35 1 0.000000014 0.000002221 -0.000002690 36 1 0.000000174 0.000001516 -0.000003179 37 1 0.000000411 0.000000718 -0.000004460 38 1 -0.000000419 0.000001606 0.000001920 39 1 -0.000000479 0.000002919 0.000000727 40 1 0.000000339 -0.000002189 -0.000000818 41 1 -0.000000484 0.000003334 0.000000606 42 1 0.000000026 -0.000003605 0.000003810 43 1 0.000000764 -0.000003794 -0.000002257 44 1 -0.000000872 0.000001051 0.000006650 45 1 0.000000491 -0.000002329 -0.000001905 46 1 -0.000000243 0.000002352 -0.000000588 47 1 0.000000219 -0.000000706 -0.000001336 48 1 -0.000000511 0.000003981 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006650 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000031 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 19 20 21 35 DE= -5.46D-12 DEPred=-2.01D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00224 0.00263 0.00324 0.00528 Eigenvalues --- 0.00709 0.00963 0.01405 0.01415 0.01470 Eigenvalues --- 0.01726 0.01744 0.01884 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02400 Eigenvalues --- 0.02444 0.02549 0.02911 0.03754 0.04234 Eigenvalues --- 0.04794 0.04909 0.05308 0.05505 0.05604 Eigenvalues --- 0.05618 0.05767 0.05859 0.06301 0.07081 Eigenvalues --- 0.07968 0.08257 0.08335 0.09412 0.12702 Eigenvalues --- 0.14359 0.15032 0.15689 0.15971 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16024 0.16063 0.16143 0.16334 0.17119 Eigenvalues --- 0.17872 0.18874 0.19574 0.20025 0.21978 Eigenvalues --- 0.22434 0.22745 0.23024 0.23936 0.24003 Eigenvalues --- 0.24209 0.24322 0.24823 0.24930 0.24994 Eigenvalues --- 0.25096 0.25557 0.25777 0.26061 0.26262 Eigenvalues --- 0.26976 0.27766 0.28469 0.28813 0.30398 Eigenvalues --- 0.31354 0.31776 0.33484 0.34222 0.34429 Eigenvalues --- 0.34537 0.34664 0.34694 0.34835 0.35108 Eigenvalues --- 0.35369 0.35435 0.35457 0.35536 0.35593 Eigenvalues --- 0.35635 0.35658 0.35778 0.35915 0.36131 Eigenvalues --- 0.36424 0.40693 0.41049 0.41311 0.41545 Eigenvalues --- 0.41979 0.42756 0.43771 0.44403 0.45155 Eigenvalues --- 0.45686 0.46153 0.46287 0.46936 0.47113 Eigenvalues --- 0.47159 0.48025 0.48758 0.49422 0.50641 Eigenvalues --- 0.51118 0.53241 0.53713 0.54735 0.59296 Eigenvalues --- 0.63110 0.63556 1.25449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.00201170D-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= 4.17013050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 -0.00000 0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 -0.00000 0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12278 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 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 0.000025 0.000004 NO Predicted change in Energy=-3.642796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779765 2.571946 2 9 0 -3.577700 -1.139221 1.743106 3 9 0 -7.049506 -1.127879 -1.420490 4 8 0 -0.882467 0.274181 -1.279894 5 7 0 -2.122144 2.064593 0.712180 6 7 0 1.551504 -1.020733 0.240378 7 7 0 -1.799260 2.770900 -0.407722 8 7 0 -3.447503 3.818496 0.734413 9 7 0 8.667881 0.997711 -1.656649 10 6 0 -1.573648 -0.217547 -0.146173 11 6 0 -0.893203 -1.575600 0.259528 12 6 0 -1.443074 0.809681 1.014532 13 6 0 -3.058492 -0.466912 -0.481491 14 6 0 -0.817691 -2.546670 -0.933199 15 6 0 0.479828 -1.401638 0.870034 16 6 0 -3.987531 -0.910864 0.464952 17 6 0 -3.547695 -0.259424 -1.777334 18 6 0 2.665984 -0.992353 1.062386 19 6 0 -5.327030 -1.140567 0.184206 20 6 0 -4.884643 -0.475831 -2.111459 21 6 0 -3.105053 2.705773 1.373438 22 6 0 2.426224 -1.373282 2.361546 23 6 0 -5.752025 -0.912999 -1.119062 24 6 0 3.961038 -0.571657 0.497259 25 6 0 -2.625322 3.807672 -0.347697 26 6 0 5.140665 -0.577551 1.264731 27 6 0 4.032664 -0.150483 -0.843017 28 6 0 6.350624 -0.175578 0.717252 29 6 0 5.237889 0.253459 -1.401971 30 6 0 6.408416 0.244264 -0.624124 31 6 0 7.654316 0.659602 -1.193600 32 1 0 -1.532775 -2.017338 1.027980 33 1 0 -0.384611 1.023927 1.175045 34 1 0 -1.874221 0.421605 1.936225 35 1 0 -0.168678 -2.145053 -1.712376 36 1 0 -1.810719 -2.717968 -1.355541 37 1 0 -0.414580 -3.508358 -0.604821 38 1 0 -1.072619 1.231555 -1.347311 39 1 0 -2.850932 0.073863 -2.536590 40 1 0 -6.007275 -1.482900 0.954245 41 1 0 -5.250579 -0.311704 -3.118344 42 1 0 -3.526866 2.336739 2.297466 43 1 0 3.115727 -1.435846 3.190235 44 1 0 -2.626817 4.576584 -1.107798 45 1 0 5.120124 -0.901428 2.299380 46 1 0 3.127986 -0.143644 -1.438551 47 1 0 7.252043 -0.185691 1.319894 48 1 0 5.279137 0.576694 -2.436363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798781 4.697010 0.000000 4 O 4.665500 4.289582 6.325971 0.000000 5 N 5.154495 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346117 8.760556 3.148372 4.820532 7 N 6.013179 4.803952 6.617496 2.799071 1.362829 8 N 7.242619 5.060966 6.487269 4.816535 2.198464 9 N 9.384216 12.887166 15.862224 9.585123 11.098388 10 C 3.910786 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397107 2.406579 3.868617 12 C 3.742037 2.980883 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951291 14 C 3.921298 4.094041 6.409832 2.842815 5.066816 15 C 1.766452 4.158683 7.874790 3.047361 4.337043 16 C 5.270047 1.361538 3.602454 3.753697 3.520531 17 C 6.310320 3.628835 3.625498 2.763263 3.692009 18 C 2.552560 6.282399 10.028649 4.436428 5.691550 19 C 6.573660 2.343145 2.354174 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696605 21 C 6.043808 3.891533 6.169411 4.229976 1.347027 22 C 1.723894 6.040228 10.205561 5.188608 5.935238 23 C 7.538969 3.601510 1.349255 5.014764 5.039399 24 C 3.997950 7.662038 11.190140 5.228122 6.633334 25 C 7.157699 5.454377 6.714458 4.048715 2.101155 26 C 4.723087 8.749526 12.494541 6.593837 7.748202 27 C 4.999937 8.098350 11.140165 4.952748 6.723605 28 C 6.100934 10.027591 13.602952 7.517212 8.763914 29 C 6.319801 9.462857 12.364810 6.121608 7.868922 30 C 6.794755 10.355690 13.551112 7.320375 8.824384 31 C 8.222135 11.748114 14.813810 8.545915 10.059084 32 H 2.777838 2.337565 6.100858 3.316662 4.136333 33 H 3.336435 3.898425 7.469130 2.614709 2.077559 34 H 3.494490 2.318472 6.360190 3.368789 2.063774 35 H 4.399900 4.957164 6.961726 2.559146 5.235993 36 H 4.789113 3.900804 5.475170 3.133741 5.219708 37 H 3.803869 4.596836 7.096072 3.870691 5.975622 38 H 5.272811 4.631056 6.426155 0.978400 2.457023 39 H 6.527042 4.507278 4.507537 2.343985 3.879259 40 H 6.968357 2.577451 2.617566 5.860236 5.266645 41 H 8.409056 5.207399 2.604801 4.775308 5.486968 42 H 5.952665 3.520255 6.183508 4.903519 2.135518 43 H 2.455652 6.854497 11.166270 6.236329 6.769722 44 H 8.089667 6.457728 7.224877 4.645755 3.142787 45 H 4.451945 8.718837 12.727474 7.086914 7.985420 46 H 4.934415 7.488680 10.224988 4.035280 6.088171 47 H 6.797115 10.879873 14.592180 8.552229 9.659631 48 H 7.142877 9.942629 12.487314 6.276488 8.179617 6 7 8 9 10 6 N 0.000000 7 N 5.101386 0.000000 8 N 6.975119 2.262440 0.000000 9 N 7.636468 10.689483 12.667143 0.000000 10 C 3.249786 3.008343 4.536123 10.423402 0.000000 11 C 2.506958 4.489791 5.987173 10.085037 1.572229 12 C 3.594055 2.448685 3.626179 10.459540 1.555469 13 C 4.698923 3.474843 4.471518 11.875771 1.542525 14 C 3.052680 5.432878 7.086056 10.151950 2.572100 15 C 1.300018 4.923107 6.533921 8.898607 2.579053 16 C 5.544675 4.370981 4.767713 12.973176 2.584762 17 C 5.536478 3.757090 4.790443 12.280685 2.561113 18 C 1.385124 6.021769 7.786306 6.883042 4.476094 19 C 6.879807 5.300482 5.331759 14.276502 3.879303 20 C 6.874013 4.792032 5.348421 13.639981 3.858983 21 C 6.070765 2.209495 1.328073 12.276028 3.633211 22 C 2.321374 6.534356 8.006422 7.792674 4.860386 23 C 7.429753 5.449905 5.579717 14.555875 4.346148 24 C 2.464449 6.721065 8.614881 5.408937 5.583203 25 C 6.411334 1.326980 1.359066 11.710921 4.165215 26 C 3.758695 7.884909 9.662458 4.843259 6.870390 27 C 2.843806 6.537225 8.613593 4.844128 5.649852 28 C 4.896248 8.738873 10.580936 3.518763 7.971283 29 C 4.232057 7.539729 9.628586 3.519036 6.942328 30 C 5.092855 8.590498 10.571655 2.595953 8.009685 31 C 6.490311 9.718297 11.702403 1.164493 9.328549 32 H 3.335614 5.005944 6.148929 10.970466 2.149315 33 H 2.966948 2.749236 4.169542 9.485082 2.168106 34 H 4.085564 3.319472 3.931722 11.152424 2.198919 35 H 2.834849 5.341115 7.231970 9.378957 2.853456 36 H 4.090490 5.570113 7.054951 11.121960 2.787629 37 H 3.281483 6.433138 8.042075 10.193237 3.518982 38 H 3.805204 1.944330 4.082391 9.748216 1.947732 39 H 5.318941 3.593341 5.007758 11.589255 2.725888 40 H 7.606467 6.136543 5.891143 15.110605 4.740156 41 H 7.619191 5.362977 5.929028 14.056125 4.728899 42 H 6.426046 3.239006 2.155235 12.889525 4.038664 43 H 3.364635 7.402642 8.758720 7.761500 5.882696 44 H 7.113782 2.106051 2.154522 11.860850 5.001757 45 H 4.121744 8.288080 9.906111 5.643002 7.159260 46 H 2.464423 5.816780 7.978558 5.660450 4.876584 47 H 5.861637 9.677405 11.439256 3.502119 8.946686 48 H 4.859214 7.683335 9.834497 3.502684 7.268869 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930631 3.090409 0.000000 15 C 1.512678 2.934001 3.901287 2.499260 0.000000 16 C 3.171583 3.120349 1.398556 3.831263 4.512455 17 C 3.595477 3.656082 1.400564 3.660189 4.953196 18 C 3.694939 4.487090 5.952250 4.305143 2.232441 19 C 4.455755 4.424706 2.458297 4.853850 5.853043 20 C 4.771024 4.823771 2.447796 4.713468 6.206768 21 C 4.946032 2.546792 3.675440 6.175821 5.474999 22 C 3.934210 4.642331 6.243915 4.770238 2.452319 23 C 5.093889 5.107535 2.803678 5.201066 6.559822 24 C 4.962668 5.601794 7.088211 5.364992 3.598146 25 C 5.687580 3.498761 4.298559 6.632346 6.185607 26 C 6.197911 6.732951 8.383777 6.649085 4.749559 27 C 5.245067 5.861409 7.107414 5.410711 4.137944 28 C 7.392063 7.861351 9.489643 7.728570 5.999401 29 C 6.610319 7.126299 8.378315 6.688088 5.526346 30 C 7.576700 8.040571 9.494655 7.752513 6.331640 31 C 8.953647 9.362739 10.795388 9.062168 7.744713 32 H 1.093025 2.828474 2.647666 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169103 2.593001 34 H 2.786134 1.089040 2.835016 4.261516 3.162678 35 H 2.176607 4.217886 3.561216 1.090702 2.764429 36 H 2.180662 4.265761 2.718116 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809391 3.776297 39 H 3.791003 3.890239 2.135170 3.684036 4.987599 40 H 5.161875 5.107983 3.433495 5.623685 6.488158 41 H 5.656340 5.730207 3.432540 5.424061 7.066306 42 H 5.137681 2.884443 3.975228 6.451706 5.662740 43 H 4.967907 5.527996 7.248544 5.805895 3.511761 44 H 6.536387 4.482755 5.100535 7.351474 7.021553 45 H 6.385578 6.903209 8.649382 6.958019 4.881146 46 H 4.593901 5.274565 6.268411 4.647395 3.731603 47 H 8.330741 8.757229 10.470492 8.704668 6.895201 48 H 7.070925 7.559834 8.627091 7.013289 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680781 6.871026 0.000000 19 C 1.387746 2.791072 8.042477 0.000000 20 C 2.762600 1.394956 8.206830 2.430567 0.000000 21 C 3.831994 4.349217 6.861323 4.598455 5.043219 22 C 6.704264 7.352463 1.374921 8.056545 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955870 7.851900 1.474285 9.310739 9.222834 25 C 4.978011 4.408616 7.281929 5.662792 5.154007 26 C 9.169227 9.211024 2.517350 10.538366 10.579027 27 C 8.161648 7.638499 2.491409 9.467805 9.012945 28 C 10.367340 10.208168 3.789829 11.729575 11.589779 29 C 9.484167 8.808543 3.773566 10.773893 10.173539 30 C 10.516469 10.035324 4.287112 11.844485 11.413320 31 C 11.863801 11.254795 5.718556 13.177796 12.623675 32 H 2.750839 3.875558 4.322194 3.984602 4.844310 33 H 4.150745 4.513162 3.658443 5.485828 5.770674 34 H 2.899345 4.129751 4.834909 4.175146 5.123649 35 H 4.565919 3.870087 4.130779 5.587003 5.018555 36 H 3.364273 3.039644 5.372615 4.150115 3.879124 37 H 4.545038 4.663343 4.312741 5.510097 5.607820 38 H 4.046105 2.921290 4.972882 5.106125 4.246248 39 H 3.357201 1.083064 6.672766 3.874097 2.149159 40 H 2.155458 3.874010 8.687793 1.082999 3.416582 41 H 3.846335 2.168146 8.978517 3.405832 1.083819 42 H 3.757292 4.831614 7.138604 4.449507 5.403029 43 H 7.626208 8.394159 2.219616 8.966803 9.645492 44 H 5.868319 4.968225 7.983514 6.453389 5.624234 45 H 9.290565 9.600148 2.749768 10.661809 10.942212 46 H 7.405575 6.685274 2.681127 8.666861 8.047694 47 H 11.295345 11.235328 4.663577 12.666280 12.615764 48 H 9.823523 8.890803 4.640229 11.059256 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129769 8.900014 0.000000 24 C 7.838296 2.544370 9.852543 0.000000 25 C 2.099198 7.726603 5.714544 7.954408 0.000000 26 C 8.876029 3.033872 11.155523 1.407326 9.063148 27 C 8.001117 3.787493 9.818237 1.406719 7.761515 28 C 9.906693 4.420306 12.263358 2.432158 9.877651 29 C 9.128057 4.971499 11.055265 2.432743 8.693332 30 C 10.027730 5.233405 12.225406 2.812985 9.715076 31 C 11.249023 6.641131 13.498467 4.244444 10.784102 32 H 4.989908 4.226923 4.861216 5.705580 6.084151 33 H 3.204492 3.880102 6.150101 4.678669 3.884426 34 H 2.655013 4.679354 5.114031 6.091588 4.152818 35 H 6.455622 4.891420 5.748369 4.940913 6.582733 36 H 6.208026 5.794532 4.341397 6.430607 6.653067 37 H 7.054614 4.629044 5.957235 5.383756 7.647077 38 H 3.702240 5.725617 5.152480 5.656122 3.169620 39 H 4.720154 7.344000 3.376333 7.484909 4.333991 40 H 5.113081 8.550814 2.165304 10.020303 6.412707 41 H 5.821045 9.491546 2.147122 9.899195 5.615845 42 H 1.080712 7.014816 5.213904 8.232145 3.158055 43 H 7.691025 1.079840 9.873218 2.951862 8.542312 44 H 3.144070 8.542275 6.316848 8.513544 1.081194 45 H 9.028998 2.735618 11.396908 2.167918 9.443229 46 H 7.407917 4.055270 8.919001 2.150473 7.064235 47 H 10.753272 5.077788 13.250783 3.414148 10.783791 48 H 9.452100 5.912820 11.208970 3.415002 8.791030 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418748 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831094 6.161160 8.101642 7.543413 8.420618 33 H 5.753386 4.996412 6.856513 6.232747 7.070367 34 H 7.117433 6.553074 8.336102 7.858368 8.671154 35 H 6.285647 4.731318 7.230714 5.922852 7.081758 36 H 7.731038 6.403108 8.795893 7.649471 8.767210 37 H 6.553290 5.577638 7.656584 6.836455 7.786900 38 H 6.978576 5.313027 7.832431 6.386092 7.580476 39 H 8.873556 7.092419 9.763110 8.169984 9.456325 40 H 11.188951 10.286198 12.429115 11.619828 12.634228 41 H 11.280957 9.559378 12.219584 10.642994 11.935761 42 H 9.202485 8.555431 10.313758 9.738933 10.565224 43 H 2.923117 4.331287 4.262449 5.333449 5.311676 44 H 9.619136 8.170922 10.320285 8.979396 10.031867 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388537 3.254106 0.000000 34 H 10.032222 2.624870 1.777956 0.000000 35 H 8.326732 3.063759 4.292582 4.775867 0.000000 36 H 10.050925 2.499861 4.737027 4.549360 1.775348 37 H 9.100859 2.477810 4.869336 4.902253 1.773625 38 H 8.747008 4.050809 2.622736 3.475658 3.514521 39 H 10.606929 4.337835 4.556489 4.591401 3.577345 40 H 13.994378 4.506907 6.160137 4.655487 6.452792 41 H 13.083746 5.824368 6.625311 6.122598 5.582440 42 H 11.832969 4.954390 3.585676 2.555282 6.887867 43 H 6.648887 5.159656 4.729043 5.470124 5.943558 44 H 11.002355 7.017000 4.781237 5.205413 7.182504 45 H 4.589102 6.864603 5.939127 7.127634 6.753682 46 H 4.603572 5.596177 4.531274 6.060586 3.866343 47 H 2.682162 8.978484 7.733216 9.167190 8.252324 48 H 2.681942 8.070491 6.732037 8.385351 6.132761 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017909 4.842632 0.000000 39 H 3.204877 4.743400 2.432495 0.000000 40 H 4.946876 6.149098 6.084099 4.957010 0.000000 41 H 4.553045 6.318487 4.793074 2.499081 4.304681 42 H 6.468360 7.230128 4.530911 5.380111 4.748296 43 H 6.824792 5.582188 6.726559 8.406947 9.393137 44 H 7.344241 8.397218 3.696230 4.729288 7.238568 45 H 8.043311 6.772253 7.496535 9.374194 11.223480 46 H 5.569995 4.956428 4.420925 6.082800 9.537928 47 H 9.782844 8.574482 8.855651 10.817112 13.327639 48 H 7.892340 7.242970 6.477629 8.146220 11.963329 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538356 7.691130 0.000000 44 H 5.900998 4.174064 9.359445 0.000000 45 H 11.715417 9.233426 2.257616 10.081298 0.000000 46 H 8.546947 8.024785 4.805788 7.450349 4.302904 47 H 13.267607 11.113198 4.708521 11.232311 2.452907 48 H 10.589111 10.151482 6.355255 8.959258 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690349 0.0620744 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2343302291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2059. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000814 -0.000003254 -0.000002390 2 9 0.000000453 -0.000002848 -0.000000846 3 9 0.000000085 0.000000859 -0.000000178 4 8 -0.000000248 0.000001504 0.000000522 5 7 -0.000000174 -0.000001262 0.000003173 6 7 0.000000332 -0.000000057 -0.000001609 7 7 -0.000000563 0.000000082 0.000004221 8 7 -0.000000511 -0.000001378 0.000005735 9 7 -0.000000458 0.000003456 0.000000018 10 6 0.000000138 0.000000000 0.000000226 11 6 0.000000192 -0.000000441 -0.000001876 12 6 -0.000000044 -0.000001415 0.000001473 13 6 0.000000111 0.000000131 0.000000261 14 6 0.000000229 0.000001038 -0.000003138 15 6 0.000000175 -0.000001232 -0.000001696 16 6 -0.000000209 -0.000001365 -0.000000287 17 6 -0.000000331 0.000001852 0.000000103 18 6 0.000000451 -0.000001021 -0.000001337 19 6 0.000000265 -0.000000971 -0.000000736 20 6 -0.000000573 0.000001990 0.000000332 21 6 -0.000000005 -0.000002456 0.000004162 22 6 0.000000524 -0.000002864 -0.000002208 23 6 -0.000000032 0.000000567 0.000000143 24 6 0.000000117 -0.000000108 -0.000001295 25 6 -0.000000615 0.000000112 0.000005630 26 6 0.000000236 -0.000000935 -0.000001509 27 6 -0.000000164 0.000001674 -0.000000722 28 6 0.000000095 -0.000000084 -0.000000994 29 6 -0.000000396 0.000002607 -0.000000492 30 6 -0.000000153 0.000001763 -0.000000601 31 6 -0.000000131 0.000002764 -0.000000367 32 1 0.000000447 -0.000001609 -0.000002295 33 1 0.000000023 -0.000001649 0.000001553 34 1 0.000000259 -0.000002876 0.000000969 35 1 0.000000037 0.000002248 -0.000002706 36 1 0.000000136 0.000001511 -0.000003182 37 1 0.000000403 0.000000731 -0.000004456 38 1 -0.000000424 0.000001641 0.000001947 39 1 -0.000000350 0.000002953 0.000000633 40 1 0.000000439 -0.000002139 -0.000000895 41 1 -0.000000462 0.000003356 0.000000551 42 1 -0.000000001 -0.000003585 0.000003845 43 1 0.000000655 -0.000003791 -0.000002373 44 1 -0.000000881 0.000001091 0.000006603 45 1 0.000000560 -0.000002274 -0.000001952 46 1 -0.000000212 0.000002356 -0.000000598 47 1 0.000000255 -0.000000682 -0.000001325 48 1 -0.000000494 0.000004011 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006603 RMS 0.000001812 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 0.000000059 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 19 20 21 36 DE= 3.73D-11 DEPred=-3.64D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00236 0.00286 0.00333 0.00529 Eigenvalues --- 0.00705 0.00962 0.01401 0.01412 0.01470 Eigenvalues --- 0.01728 0.01746 0.01883 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02118 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02258 0.02403 Eigenvalues --- 0.02445 0.02567 0.02913 0.03758 0.04239 Eigenvalues --- 0.04781 0.04914 0.05312 0.05506 0.05604 Eigenvalues --- 0.05619 0.05781 0.05856 0.06312 0.07086 Eigenvalues --- 0.07940 0.08282 0.08335 0.09411 0.12708 Eigenvalues --- 0.14289 0.15070 0.15722 0.15979 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16025 0.16063 0.16142 0.16366 0.17094 Eigenvalues --- 0.17869 0.18896 0.19570 0.20036 0.21977 Eigenvalues --- 0.22435 0.22747 0.23047 0.23954 0.24003 Eigenvalues --- 0.24224 0.24331 0.24842 0.24967 0.24994 Eigenvalues --- 0.25099 0.25564 0.25783 0.26073 0.26252 Eigenvalues --- 0.27142 0.27777 0.28503 0.28806 0.30423 Eigenvalues --- 0.31456 0.31744 0.33368 0.34237 0.34430 Eigenvalues --- 0.34537 0.34658 0.34694 0.34829 0.35115 Eigenvalues --- 0.35363 0.35436 0.35464 0.35535 0.35603 Eigenvalues --- 0.35649 0.35673 0.35766 0.35920 0.36111 Eigenvalues --- 0.36375 0.40743 0.41088 0.41311 0.41532 Eigenvalues --- 0.41993 0.42752 0.43772 0.44359 0.45174 Eigenvalues --- 0.45720 0.46164 0.46283 0.46947 0.47118 Eigenvalues --- 0.47186 0.48047 0.48799 0.49482 0.50663 Eigenvalues --- 0.51132 0.53203 0.53707 0.54752 0.59279 Eigenvalues --- 0.62930 0.63499 1.25513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.11371847D-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: 0.27508 0.72492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.293386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779780 2.571939 2 9 0 -3.577698 -1.139224 1.743105 3 9 0 -7.049510 -1.127869 -1.420484 4 8 0 -0.882468 0.274180 -1.279897 5 7 0 -2.122139 2.064591 0.712182 6 7 0 1.551503 -1.020735 0.240375 7 7 0 -1.799256 2.770898 -0.407720 8 7 0 -3.447491 3.818498 0.734421 9 7 0 8.667878 0.997721 -1.656643 10 6 0 -1.573648 -0.217549 -0.146175 11 6 0 -0.893204 -1.575603 0.259522 12 6 0 -1.443071 0.809677 1.014531 13 6 0 -3.058493 -0.466912 -0.481491 14 6 0 -0.817693 -2.546671 -0.933208 15 6 0 0.479827 -1.401645 0.870029 16 6 0 -3.987531 -0.910864 0.464952 17 6 0 -3.547698 -0.259420 -1.777333 18 6 0 2.665983 -0.992358 1.062384 19 6 0 -5.327031 -1.140564 0.184208 20 6 0 -4.884648 -0.475824 -2.111456 21 6 0 -3.105043 2.705773 1.373444 22 6 0 2.426223 -1.373295 2.361541 23 6 0 -5.752028 -0.912993 -1.119058 24 6 0 3.961037 -0.571658 0.497259 25 6 0 -2.625314 3.807673 -0.347691 26 6 0 5.140657 -0.577519 1.264741 27 6 0 4.032669 -0.150512 -0.843025 28 6 0 6.350615 -0.175544 0.717264 29 6 0 5.237894 0.253432 -1.401978 30 6 0 6.408414 0.244269 -0.624121 31 6 0 7.654314 0.659610 -1.193596 32 1 0 -1.532776 -2.017343 1.027973 33 1 0 -0.384607 1.023921 1.175043 34 1 0 -1.874218 0.421600 1.936224 35 1 0 -0.168680 -2.145053 -1.712383 36 1 0 -1.810722 -2.717966 -1.355550 37 1 0 -0.414584 -3.508360 -0.604832 38 1 0 -1.072619 1.231554 -1.347312 39 1 0 -2.850936 0.073867 -2.536589 40 1 0 -6.007275 -1.482898 0.954249 41 1 0 -5.250585 -0.311695 -3.118340 42 1 0 -3.526854 2.336739 2.297473 43 1 0 3.115726 -1.435866 3.190229 44 1 0 -2.626809 4.576586 -1.107791 45 1 0 5.120111 -0.901371 2.299398 46 1 0 3.127996 -0.143697 -1.438568 47 1 0 7.252029 -0.185631 1.319913 48 1 0 5.279146 0.576646 -2.436377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798780 4.697010 0.000000 4 O 4.665503 4.289582 6.325971 0.000000 5 N 5.154498 3.666863 6.246524 2.951396 0.000000 6 N 2.575303 5.346114 8.760557 3.148372 4.820528 7 N 6.013182 4.803953 6.617495 2.799070 1.362829 8 N 7.242621 5.060969 6.487273 4.816536 2.198464 9 N 9.384216 12.887162 15.862226 9.585122 11.098379 10 C 3.910787 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397108 2.406579 3.868617 12 C 3.742040 2.980883 6.412140 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951292 14 C 3.921296 4.094042 6.409835 2.842814 5.066816 15 C 1.766452 4.158681 7.874790 3.047363 4.337042 16 C 5.270046 1.361538 3.602454 3.753698 3.520532 17 C 6.310321 3.628835 3.625498 2.763263 3.692009 18 C 2.552560 6.282396 10.028649 4.436429 5.691545 19 C 6.573658 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696605 21 C 6.043810 3.891536 6.169414 4.229977 1.347027 22 C 1.723894 6.040225 10.205560 5.188611 5.935237 23 C 7.538968 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662035 11.190141 5.228122 6.633326 25 C 7.157702 5.454379 6.714460 4.048715 2.101155 26 C 4.723087 8.749517 12.494539 6.593832 7.748178 27 C 4.999937 8.098352 11.140170 4.952756 6.723616 28 C 6.100935 10.027583 13.602950 7.517207 8.763891 29 C 6.319801 9.462858 12.364814 6.121614 7.868929 30 C 6.794755 10.355686 13.551113 7.320375 8.824376 31 C 8.222136 11.748111 14.813811 8.545915 10.059075 32 H 2.777837 2.337565 6.100857 3.316661 4.136334 33 H 3.336439 3.898425 7.469129 2.614710 2.077559 34 H 3.494492 2.318472 6.360188 3.368789 2.063774 35 H 4.399899 4.957166 6.961731 2.559145 5.235993 36 H 4.789112 3.900807 5.475174 3.133738 5.219708 37 H 3.803866 4.596836 7.096075 3.870690 5.975622 38 H 5.272815 4.631057 6.426154 0.978400 2.457022 39 H 6.527043 4.507278 4.507537 2.343985 3.879258 40 H 6.968354 2.577450 2.617566 5.860236 5.266645 41 H 8.409056 5.207399 2.604801 4.775308 5.486967 42 H 5.952666 3.520260 6.183512 4.903520 2.135518 43 H 2.455651 6.854494 11.166269 6.236333 6.769722 44 H 8.089670 6.457730 7.224879 4.645755 3.142787 45 H 4.451946 8.718825 12.727470 7.086906 7.985384 46 H 4.934415 7.488687 10.224996 4.035297 6.088199 47 H 6.797115 10.879863 14.592176 8.552221 9.659599 48 H 7.142877 9.942634 12.487321 6.276498 8.179635 6 7 8 9 10 6 N 0.000000 7 N 5.101382 0.000000 8 N 6.975114 2.262440 0.000000 9 N 7.636467 10.689475 12.667129 0.000000 10 C 3.249785 3.008342 4.536124 10.423400 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594051 2.448685 3.626179 10.459533 1.555469 13 C 4.698923 3.474843 4.471521 11.875771 1.542525 14 C 3.052682 5.432876 7.086058 10.151952 2.572100 15 C 1.300018 4.923107 6.533921 8.898607 2.579053 16 C 5.544674 4.370981 4.767717 12.973175 2.584762 17 C 5.536479 3.757089 4.790446 12.280687 2.561113 18 C 1.385124 6.021766 7.786300 6.883042 4.476094 19 C 6.879807 5.300482 5.331764 14.276501 3.879303 20 C 6.874014 4.792031 5.348424 13.639983 3.858983 21 C 6.070760 2.209495 1.328074 12.276015 3.633212 22 C 2.321374 6.534356 8.006419 7.792675 4.860386 23 C 7.429753 5.449904 5.579721 14.555876 4.346148 24 C 2.464449 6.721059 8.614871 5.408938 5.583201 25 C 6.411330 1.326980 1.359066 11.710909 4.165216 26 C 3.758696 7.884886 9.662427 4.843259 6.870383 27 C 2.843805 6.537238 8.613604 4.844128 5.649857 28 C 4.896248 8.738851 10.580905 3.518763 7.971276 29 C 4.232056 7.539739 9.628593 3.519036 6.942331 30 C 5.092855 8.590491 10.571642 2.595953 8.009683 31 C 6.490310 9.718288 11.702389 1.164493 9.328547 32 H 3.335614 5.005945 6.148931 10.970466 2.149315 33 H 2.966942 2.749236 4.169541 9.485074 2.168106 34 H 4.085560 3.319472 3.931722 11.152417 2.198919 35 H 2.834851 5.341114 7.231971 9.378960 2.853456 36 H 4.090492 5.570111 7.054953 11.121962 2.787629 37 H 3.281486 6.433137 8.042076 10.193242 3.518982 38 H 3.805203 1.944329 4.082391 9.748213 1.947732 39 H 5.318943 3.593340 5.007760 11.589257 2.725888 40 H 7.606467 6.136543 5.891147 15.110604 4.740157 41 H 7.619193 5.362976 5.929031 14.056129 4.728900 42 H 6.426041 3.239006 2.155235 12.889512 4.038666 43 H 3.364635 7.402645 8.758719 7.761502 5.882697 44 H 7.113778 2.106051 2.154522 11.860838 5.001758 45 H 4.121746 8.288045 9.906065 5.643001 7.159249 46 H 2.464421 5.816814 7.978590 5.660450 4.876596 47 H 5.861638 9.677373 11.439213 3.502120 8.946676 48 H 4.859213 7.683357 9.834519 3.502684 7.268876 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542986 2.545064 0.000000 14 C 1.539895 3.930630 3.090410 0.000000 15 C 1.512678 2.934001 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831265 4.512454 17 C 3.595477 3.656081 1.400564 3.660190 4.953197 18 C 3.694939 4.487086 5.952249 4.305145 2.232441 19 C 4.455755 4.424706 2.458297 4.853852 5.853043 20 C 4.771024 4.823770 2.447796 4.713470 6.206769 21 C 4.946033 2.546792 3.675443 6.175822 5.474998 22 C 3.934210 4.642330 6.243915 4.770238 2.452319 23 C 5.093889 5.107534 2.803678 5.201068 6.559822 24 C 4.962668 5.601788 7.088210 5.364995 3.598146 25 C 5.687581 3.498761 4.298560 6.632346 6.185607 26 C 6.197912 6.732933 8.383772 6.649096 4.749560 27 C 5.245066 5.861417 7.107419 5.410705 4.137943 28 C 7.392064 7.861334 9.489638 7.728580 5.999401 29 C 6.610319 7.126304 8.378319 6.688083 5.526346 30 C 7.576700 8.040565 9.494654 7.752516 6.331640 31 C 8.953647 9.362732 10.795387 9.062171 7.744713 32 H 1.093025 2.828475 2.647665 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169102 2.593000 34 H 2.786134 1.089040 2.835015 4.261516 3.162677 35 H 2.176607 4.217886 3.561218 1.090702 2.764429 36 H 2.180662 4.265761 2.718117 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809390 3.776298 39 H 3.791003 3.890239 2.135170 3.684037 4.987601 40 H 5.161876 5.107983 3.433495 5.623688 6.488157 41 H 5.656340 5.730206 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975231 6.451709 5.662739 43 H 4.967906 5.527997 7.248544 5.805894 3.511761 44 H 6.536387 4.482755 5.100536 7.351474 7.021553 45 H 6.385581 6.903182 8.649374 6.958036 4.881148 46 H 4.593899 5.274587 6.268422 4.647379 3.731602 47 H 8.330743 8.757206 10.470485 8.704681 6.895202 48 H 7.070923 7.559846 8.627098 7.013279 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680780 6.871028 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831998 4.349220 6.861317 4.598459 5.043221 22 C 6.704262 7.352464 1.374921 8.056543 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955868 7.851901 1.474286 9.310738 9.222836 25 C 4.978013 4.408618 7.281925 5.662794 5.154008 26 C 9.169220 9.211022 2.517350 10.538361 10.579026 27 C 8.161651 7.638505 2.491409 9.467808 9.012951 28 C 10.367335 10.208166 3.789829 11.729571 11.589778 29 C 9.484170 8.808549 3.773566 10.773896 10.173545 30 C 10.516467 10.035326 4.287113 11.844485 11.413323 31 C 11.863799 11.254796 5.718556 13.177795 12.623678 32 H 2.750838 3.875557 4.322194 3.984601 4.844310 33 H 4.150745 4.513162 3.658438 5.485827 5.770674 34 H 2.899344 4.129750 4.834904 4.175145 5.123648 35 H 4.565922 3.870090 4.130781 5.587006 5.018559 36 H 3.364275 3.039644 5.372617 4.150118 3.879126 37 H 4.545039 4.663344 4.312745 5.510098 5.607822 38 H 4.046106 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672768 3.874097 2.149159 40 H 2.155457 3.874010 8.687791 1.082999 3.416582 41 H 3.846335 2.168146 8.978519 3.405832 1.083819 42 H 3.757297 4.831617 7.138597 4.449512 5.403033 43 H 7.626206 8.394160 2.219616 8.966800 9.645492 44 H 5.868321 4.968226 7.983510 6.453391 5.624235 45 H 9.290556 9.600143 2.749769 10.661801 10.942208 46 H 7.405583 6.685285 2.681127 8.666869 8.047704 47 H 11.295337 11.235323 4.663577 12.666273 12.615761 48 H 9.823528 8.890811 4.640229 11.059261 10.223305 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900013 0.000000 24 C 7.838286 2.544370 9.852544 0.000000 25 C 2.099198 7.726603 5.714545 7.954401 0.000000 26 C 8.876001 3.033872 11.155520 1.407326 9.063120 27 C 8.001127 3.787494 9.818242 1.406719 7.761528 28 C 9.906666 4.420306 12.263355 2.432158 9.877624 29 C 9.128063 4.971500 11.055269 2.432744 8.693341 30 C 10.027718 5.233406 12.225407 2.812985 9.715065 31 C 11.249011 6.641132 13.498468 4.244445 10.784091 32 H 4.989910 4.226923 4.861215 5.705580 6.084152 33 H 3.204491 3.880101 6.150101 4.678662 3.884426 34 H 2.655013 4.679352 5.114030 6.091582 4.152818 35 H 6.455623 4.891420 5.748372 4.940916 6.582733 36 H 6.208029 5.794532 4.341400 6.430609 6.653067 37 H 7.054616 4.629045 5.957237 5.383761 7.647077 38 H 3.702240 5.725620 5.152480 5.656121 3.169620 39 H 4.720155 7.344002 3.376333 7.484912 4.333992 40 H 5.113085 8.550811 2.165304 10.020301 6.412709 41 H 5.821047 9.491547 2.147122 9.899197 5.615847 42 H 1.080712 7.014812 5.213908 8.232135 3.158055 43 H 7.691024 1.079840 9.873217 2.951863 8.542313 44 H 3.144070 8.542275 6.316850 8.513537 1.081194 45 H 9.028955 2.735618 11.396902 2.167918 9.443187 46 H 7.407946 4.055271 8.919009 2.150473 7.064270 47 H 10.753233 5.077789 13.250779 3.414148 10.783751 48 H 9.452119 5.912821 11.208977 3.415002 8.791054 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831096 6.161159 8.101644 7.543412 8.420618 33 H 5.753364 4.996421 6.856493 6.232752 7.070359 34 H 7.117415 6.553080 8.336086 7.858372 8.671148 35 H 6.285657 4.731311 7.230723 5.922847 7.081761 36 H 7.731048 6.403102 8.795902 7.649467 8.767212 37 H 6.553307 5.577628 7.656600 6.836448 7.786905 38 H 6.978565 5.313038 7.832420 6.386101 7.580474 39 H 8.873555 7.092427 9.763109 8.169990 9.456327 40 H 11.188945 10.286200 12.429110 11.619830 12.634226 41 H 11.280956 9.559385 12.219584 10.643000 11.935765 42 H 9.202456 8.555439 10.313730 9.738938 10.565212 43 H 2.923117 4.331289 4.262450 5.333451 5.311678 44 H 9.619108 8.170936 10.320257 8.979407 10.031857 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388529 3.254107 0.000000 34 H 10.032215 2.624872 1.777956 0.000000 35 H 8.326734 3.063759 4.292581 4.775867 0.000000 36 H 10.050928 2.499861 4.737027 4.549361 1.775348 37 H 9.100864 2.477809 4.869336 4.902254 1.773625 38 H 8.747006 4.050809 2.622737 3.475658 3.514521 39 H 10.606932 4.337834 4.556489 4.591401 3.577348 40 H 13.994377 4.506906 6.160137 4.655486 6.452795 41 H 13.083749 5.824367 6.625311 6.122597 5.582444 42 H 11.832956 4.954393 3.585674 2.555282 6.887869 43 H 6.648889 5.159655 4.729044 5.470123 5.943558 44 H 11.002343 7.017000 4.781237 5.205413 7.182503 45 H 4.589101 6.864607 5.939094 7.127607 6.753698 46 H 4.603572 5.596175 4.531299 6.060604 3.866325 47 H 2.682162 8.978486 7.733189 9.167167 8.252338 48 H 2.681942 8.070489 6.732051 8.385362 6.132750 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017906 4.842631 0.000000 39 H 3.204876 4.743401 2.432494 0.000000 40 H 4.946880 6.149100 6.084099 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468364 7.230131 4.530912 5.380113 4.748301 43 H 6.824791 5.582187 6.726563 8.406949 9.393134 44 H 7.344240 8.397217 3.696230 4.729289 7.238570 45 H 8.043327 6.772281 7.496517 9.374190 11.223471 46 H 5.569981 4.956404 4.420951 6.082812 9.537935 47 H 9.782856 8.574504 8.855635 10.817109 13.327631 48 H 7.892331 7.242955 6.477645 8.146230 11.963334 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538357 7.691127 0.000000 44 H 5.900999 4.174065 9.359448 0.000000 45 H 11.715415 9.233383 2.257615 10.081255 0.000000 46 H 8.546957 8.024811 4.805790 7.450386 4.302904 47 H 13.267605 11.113159 4.708521 11.232271 2.452906 48 H 10.589120 10.151498 6.355257 8.959285 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2343030453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000702 -0.000003313 -0.000002356 2 9 0.000000449 -0.000002851 -0.000000815 3 9 -0.000000031 0.000000834 -0.000000192 4 8 -0.000000263 0.000001527 0.000000597 5 7 -0.000000188 -0.000001285 0.000003205 6 7 0.000000240 -0.000000108 -0.000001498 7 7 -0.000000488 0.000000207 0.000004136 8 7 -0.000000465 -0.000001468 0.000005748 9 7 -0.000000518 0.000003436 0.000000043 10 6 0.000000038 -0.000000044 0.000000144 11 6 0.000000242 -0.000000477 -0.000001832 12 6 0.000000004 -0.000001528 0.000001444 13 6 0.000000010 0.000000155 0.000000095 14 6 0.000000217 0.000001083 -0.000003125 15 6 0.000000308 -0.000001120 -0.000001801 16 6 0.000000081 -0.000001263 -0.000000388 17 6 -0.000000270 0.000001824 0.000000302 18 6 0.000000347 -0.000001022 -0.000001598 19 6 0.000000226 -0.000001024 -0.000000567 20 6 -0.000000375 0.000002040 0.000000304 21 6 -0.000000134 -0.000002330 0.000004203 22 6 0.000000585 -0.000002798 -0.000002143 23 6 -0.000000076 0.000000594 -0.000000037 24 6 0.000000146 -0.000000097 -0.000001293 25 6 -0.000000654 0.000000065 0.000005636 26 6 0.000000199 -0.000000956 -0.000001512 27 6 -0.000000174 0.000001674 -0.000000684 28 6 0.000000117 -0.000000100 -0.000000977 29 6 -0.000000461 0.000002620 -0.000000505 30 6 -0.000000234 0.000001734 -0.000000570 31 6 0.000000051 0.000002818 -0.000000443 32 1 0.000000457 -0.000001608 -0.000002300 33 1 0.000000029 -0.000001637 0.000001548 34 1 0.000000257 -0.000002864 0.000000982 35 1 0.000000024 0.000002233 -0.000002694 36 1 0.000000159 0.000001512 -0.000003180 37 1 0.000000405 0.000000725 -0.000004459 38 1 -0.000000416 0.000001622 0.000001941 39 1 -0.000000417 0.000002929 0.000000678 40 1 0.000000386 -0.000002162 -0.000000859 41 1 -0.000000480 0.000003345 0.000000568 42 1 0.000000017 -0.000003586 0.000003823 43 1 0.000000719 -0.000003786 -0.000002312 44 1 -0.000000873 0.000001067 0.000006623 45 1 0.000000525 -0.000002319 -0.000001942 46 1 -0.000000211 0.000002375 -0.000000585 47 1 0.000000274 -0.000000705 -0.000001334 48 1 -0.000000485 0.000004030 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000037 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 19 20 21 37 DE= -5.73D-11 DEPred=-7.29D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00235 0.00283 0.00319 0.00524 Eigenvalues --- 0.00705 0.00962 0.01400 0.01419 0.01472 Eigenvalues --- 0.01728 0.01746 0.01888 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02131 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02259 0.02400 Eigenvalues --- 0.02445 0.02558 0.02915 0.03759 0.04180 Eigenvalues --- 0.04775 0.04895 0.05309 0.05504 0.05578 Eigenvalues --- 0.05618 0.05767 0.05864 0.06320 0.07090 Eigenvalues --- 0.07950 0.08283 0.08335 0.09408 0.12654 Eigenvalues --- 0.14256 0.14979 0.15638 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16025 0.16061 0.16141 0.16350 0.17106 Eigenvalues --- 0.17861 0.18861 0.19471 0.20034 0.21974 Eigenvalues --- 0.22434 0.22742 0.22966 0.23919 0.23989 Eigenvalues --- 0.24218 0.24328 0.24836 0.24925 0.24994 Eigenvalues --- 0.25094 0.25561 0.25777 0.26070 0.26264 Eigenvalues --- 0.27047 0.27818 0.28482 0.28800 0.30320 Eigenvalues --- 0.31336 0.31767 0.33501 0.34221 0.34430 Eigenvalues --- 0.34538 0.34663 0.34693 0.34829 0.35106 Eigenvalues --- 0.35350 0.35435 0.35461 0.35535 0.35605 Eigenvalues --- 0.35651 0.35668 0.35772 0.35914 0.36118 Eigenvalues --- 0.36441 0.40715 0.41081 0.41335 0.41449 Eigenvalues --- 0.42002 0.42764 0.43787 0.44306 0.45201 Eigenvalues --- 0.45716 0.46128 0.46269 0.46950 0.47122 Eigenvalues --- 0.47164 0.48053 0.48831 0.49421 0.50506 Eigenvalues --- 0.51145 0.53152 0.53680 0.54760 0.59254 Eigenvalues --- 0.63009 0.63267 1.25449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.90325046D-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: 0.38057 0.61943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 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-0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00599 0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 -0.00000 0.00000 -3.13612 D105 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D111 3.13694 0.00000 -0.00000 0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 -0.00000 0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 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 0.000024 0.000004 NO Predicted change in Energy=-9.633900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779806 2.571935 2 9 0 -3.577694 -1.139212 1.743113 3 9 0 -7.049519 -1.127860 -1.420462 4 8 0 -0.882470 0.274161 -1.279909 5 7 0 -2.122122 2.064591 0.712165 6 7 0 1.551500 -1.020741 0.240376 7 7 0 -1.799240 2.770889 -0.407743 8 7 0 -3.447461 3.818508 0.734401 9 7 0 8.667864 0.997767 -1.656626 10 6 0 -1.573647 -0.217558 -0.146181 11 6 0 -0.893207 -1.575613 0.259521 12 6 0 -1.443060 0.809674 1.014519 13 6 0 -3.058495 -0.466916 -0.481490 14 6 0 -0.817699 -2.546685 -0.933205 15 6 0 0.479824 -1.401658 0.870028 16 6 0 -3.987531 -0.910857 0.464961 17 6 0 -3.547704 -0.259430 -1.777331 18 6 0 2.665980 -0.992369 1.062385 19 6 0 -5.327033 -1.140552 0.184223 20 6 0 -4.884656 -0.475830 -2.111447 21 6 0 -3.105018 2.705784 1.373429 22 6 0 2.426221 -1.373317 2.361539 23 6 0 -5.752034 -0.912988 -1.119042 24 6 0 3.961031 -0.571659 0.497263 25 6 0 -2.625290 3.807670 -0.347716 26 6 0 5.140657 -0.577545 1.264737 27 6 0 4.032657 -0.150477 -0.843011 28 6 0 6.350613 -0.175558 0.717264 29 6 0 5.237879 0.253479 -1.401960 30 6 0 6.408404 0.244292 -0.624111 31 6 0 7.654302 0.659645 -1.193582 32 1 0 -1.532782 -2.017348 1.027973 33 1 0 -0.384595 1.023914 1.175026 34 1 0 -1.874207 0.421605 1.936215 35 1 0 -0.168684 -2.145071 -1.712381 36 1 0 -1.810728 -2.717977 -1.355548 37 1 0 -0.414595 -3.508375 -0.604826 38 1 0 -1.072615 1.231536 -1.347328 39 1 0 -2.850942 0.073848 -2.536592 40 1 0 -6.007276 -1.482877 0.954268 41 1 0 -5.250596 -0.311706 -3.118331 42 1 0 -3.526828 2.336759 2.297461 43 1 0 3.115725 -1.435892 3.190226 44 1 0 -2.626783 4.576579 -1.107820 45 1 0 5.120117 -0.901426 2.299385 46 1 0 3.127979 -0.143643 -1.438547 47 1 0 7.252030 -0.185665 1.319907 48 1 0 5.279125 0.576722 -2.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665513 4.289583 6.325971 0.000000 5 N 5.154512 3.666864 6.246525 2.951396 0.000000 6 N 2.575303 5.346109 8.760558 3.148372 4.820514 7 N 6.013197 4.803953 6.617496 2.799070 1.362829 8 N 7.242635 5.060973 6.487280 4.816537 2.198464 9 N 9.384217 12.887148 15.862225 9.585113 11.098337 10 C 3.910794 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742052 2.980883 6.412140 2.421867 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951293 14 C 3.921290 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520533 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028649 4.436432 5.691536 19 C 6.573656 2.343145 2.354173 4.888685 4.563235 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043823 3.891540 6.169419 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188619 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662026 11.190140 5.228122 6.633306 25 C 7.157716 5.454382 6.714465 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593837 7.748173 27 C 4.999937 8.098337 11.140168 4.952743 6.723570 28 C 6.100935 10.027575 13.602951 7.517209 8.763876 29 C 6.319801 9.462843 12.364812 6.121600 7.868880 30 C 6.794756 10.355674 13.551112 7.320369 8.824341 31 C 8.222136 11.748097 14.813810 8.545906 10.059036 32 H 2.777836 2.337566 6.100853 3.316661 4.136337 33 H 3.336455 3.898425 7.469130 2.614712 2.077559 34 H 3.494503 2.318471 6.360187 3.368789 2.063774 35 H 4.399893 4.957171 6.961740 2.559142 5.235991 36 H 4.789107 3.900816 5.475181 3.133732 5.219708 37 H 3.803856 4.596841 7.096079 3.870687 5.975622 38 H 5.272827 4.631057 6.426155 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879260 40 H 6.968351 2.577450 2.617566 5.860236 5.266646 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520265 6.183517 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236342 6.769728 44 H 8.089685 6.457733 7.224884 4.645755 3.142787 45 H 4.451947 8.718824 12.727472 7.086917 7.985396 46 H 4.934414 7.488670 10.224993 4.035273 6.088138 47 H 6.797116 10.879857 14.592178 8.552226 9.659593 48 H 7.142876 9.942615 12.487317 6.276476 8.179571 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689431 12.667072 0.000000 10 C 3.249780 3.008342 4.536126 10.423387 0.000000 11 C 2.506959 4.489790 5.987175 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459502 1.555469 13 C 4.698921 3.474844 4.471526 11.875762 1.542525 14 C 3.052687 5.432874 7.086060 10.151965 2.572100 15 C 1.300018 4.923106 6.533919 8.898607 2.579053 16 C 5.544671 4.370982 4.767722 12.973165 2.584762 17 C 5.536480 3.757090 4.790452 12.280684 2.561114 18 C 1.385124 6.021758 7.786288 6.883042 4.476092 19 C 6.879805 5.300483 5.331770 14.276494 3.879303 20 C 6.874016 4.792033 5.348432 13.639983 3.858984 21 C 6.070746 2.209495 1.328074 12.275964 3.633213 22 C 2.321374 6.534362 8.006421 7.792675 4.860389 23 C 7.429753 5.449906 5.579728 14.555873 4.346148 24 C 2.464449 6.721041 8.614846 5.408938 5.583196 25 C 6.411316 1.326980 1.359066 11.710855 4.165217 26 C 3.758695 7.884883 9.662418 4.843259 6.870383 27 C 2.843805 6.537190 8.613550 4.844128 5.649842 28 C 4.896248 8.738838 10.580884 3.518764 7.971273 29 C 4.232056 7.539686 9.628531 3.519036 6.942315 30 C 5.092854 8.590456 10.571597 2.595953 8.009673 31 C 6.490310 9.718248 11.702337 1.164493 9.328535 32 H 3.335615 5.005946 6.148935 10.970468 2.149315 33 H 2.966925 2.749237 4.169540 9.485038 2.168107 34 H 4.085547 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341110 7.231972 9.378972 2.853456 36 H 4.090496 5.570109 7.054957 11.121974 2.787628 37 H 3.281496 6.433136 8.042078 10.193265 3.518982 38 H 3.805199 1.944328 4.082391 9.748192 1.947732 39 H 5.318945 3.593342 5.007765 11.589256 2.725888 40 H 7.606464 6.136543 5.891153 15.110595 4.740157 41 H 7.619196 5.362978 5.929040 14.056132 4.728900 42 H 6.426026 3.239006 2.155235 12.889461 4.038668 43 H 3.364635 7.402653 8.758723 7.761503 5.882700 44 H 7.113766 2.106051 2.154522 11.860781 5.001759 45 H 4.121745 8.288060 9.906077 5.643002 7.159256 46 H 2.464421 5.816747 7.978519 5.660450 4.876573 47 H 5.861637 9.677370 11.439202 3.502120 8.946676 48 H 4.859213 7.683286 9.834438 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512453 17 C 3.595477 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487077 5.952248 4.305148 2.232442 19 C 4.455755 4.424706 2.458297 4.853859 5.853041 20 C 4.771024 4.823771 2.447796 4.713473 6.206770 21 C 4.946034 2.546792 3.675447 6.175825 5.474996 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962669 5.601771 7.088207 5.365001 3.598146 25 C 5.687581 3.498761 4.298564 6.632346 6.185607 26 C 6.197912 6.732928 8.383772 6.649096 4.749560 27 C 5.245067 5.861381 7.107409 5.410721 4.137943 28 C 7.392064 7.861322 9.489637 7.728582 5.999401 29 C 6.610319 7.126266 8.378308 6.688100 5.526345 30 C 7.576700 8.040538 9.494647 7.752526 6.331640 31 C 8.953647 9.362704 10.795380 9.062183 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835014 4.261517 3.162674 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809388 3.776300 39 H 3.791002 3.890240 2.135170 3.684036 4.987603 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656340 5.730207 3.432540 5.424065 7.066309 42 H 5.137685 2.884443 3.975235 6.451713 5.662736 43 H 4.967907 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100539 7.351473 7.021552 45 H 6.385581 6.903190 8.649379 6.958030 4.881148 46 H 4.593900 5.274538 6.268407 4.647404 3.731601 47 H 8.330743 8.757201 10.470485 8.704681 6.895202 48 H 7.070923 7.559798 8.627084 7.013301 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.832002 4.349225 6.861304 4.598463 5.043227 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955863 7.851902 1.474286 9.310734 9.222838 25 C 4.978016 4.408623 7.281915 5.662798 5.154014 26 C 9.169218 9.211025 2.517350 10.538359 10.579029 27 C 8.161641 7.638500 2.491409 9.467800 9.012949 28 C 10.367331 10.208168 3.789830 11.729567 11.589781 29 C 9.484159 8.808543 3.773566 10.773888 10.173543 30 C 10.516459 10.035324 4.287113 11.844479 11.413323 31 C 11.863790 11.254794 5.718557 13.177788 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899343 4.129750 4.834894 4.175144 5.123648 35 H 4.565928 3.870095 4.130783 5.587015 5.018567 36 H 3.364284 3.039644 5.372619 4.150128 3.879128 37 H 4.545043 4.663344 4.312750 5.510103 5.607823 38 H 4.046106 2.921292 4.972883 5.106126 4.246249 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757302 4.831622 7.138583 4.449518 5.403039 43 H 7.626204 8.394163 2.219616 8.966797 9.645494 44 H 5.868324 4.968231 7.983502 6.453395 5.624241 45 H 9.290557 9.600150 2.749769 10.661802 10.942214 46 H 7.405569 6.685277 2.681126 8.666859 8.047699 47 H 11.295335 11.235327 4.663577 12.666271 12.615766 48 H 9.823514 8.890802 4.640229 11.059251 10.223301 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129777 8.900012 0.000000 24 C 7.838262 2.544370 9.852543 0.000000 25 C 2.099198 7.726607 5.714550 7.954379 0.000000 26 C 8.875991 3.033873 11.155521 1.407326 9.063115 27 C 8.001077 3.787494 9.818238 1.406719 7.761475 28 C 9.906646 4.420307 12.263355 2.432158 9.877607 29 C 9.128007 4.971499 11.055265 2.432744 8.693280 30 C 10.027677 5.233406 12.225404 2.812985 9.715023 31 C 11.248964 6.641133 13.498466 4.244445 10.784042 32 H 4.989914 4.226923 4.861212 5.705581 6.084154 33 H 3.204489 3.880105 6.150101 4.678641 3.884425 34 H 2.655014 4.679351 5.114028 6.091565 4.152819 35 H 6.455624 4.891417 5.748381 4.940921 6.582732 36 H 6.208034 5.794531 4.341407 6.430614 6.653067 37 H 7.054618 4.629041 5.957241 5.383772 7.647077 38 H 3.702241 5.725628 5.152481 5.656114 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333997 40 H 5.113089 8.550806 2.165304 10.020295 6.412713 41 H 5.821053 9.491550 2.147122 9.899201 5.615853 42 H 1.080712 7.014810 5.213914 8.232110 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542281 6.316855 8.513515 1.081194 45 H 9.028965 2.735620 11.396905 2.167918 9.443202 46 H 7.407881 4.055270 8.919003 2.150473 7.064198 47 H 10.753222 5.077790 13.250780 3.414148 10.783745 48 H 9.452047 5.912821 11.208971 3.415002 8.790973 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831096 6.161160 8.101644 7.543413 8.420619 33 H 5.753358 4.996376 6.856479 6.232707 7.070328 34 H 7.117408 6.553046 8.336072 7.858336 8.671121 35 H 6.285656 4.731329 7.230725 5.922865 7.081770 36 H 7.731048 6.403116 8.795904 7.649482 8.767222 37 H 6.553308 5.577656 7.656606 6.836477 7.786924 38 H 6.978568 5.313012 7.832418 6.386072 7.580458 39 H 8.873560 7.092424 9.763114 8.169987 9.456327 40 H 11.188942 10.286192 12.429105 11.619821 12.634219 41 H 11.280962 9.559386 12.219590 10.643001 11.935768 42 H 9.202444 8.555391 10.313709 9.738883 10.565170 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619103 8.170882 10.320241 8.979343 10.031813 45 H 1.084351 3.408980 2.131692 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388495 3.254110 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902255 1.773625 38 H 8.746987 4.050809 2.622737 3.475657 3.514518 39 H 10.606931 4.337831 4.556491 4.591400 3.577351 40 H 13.994369 4.506904 6.160136 4.655484 6.452804 41 H 13.083753 5.824363 6.625313 6.122597 5.582451 42 H 11.832909 4.954399 3.585673 2.555282 6.887871 43 H 6.648890 5.159655 4.729050 5.470124 5.943554 44 H 11.002292 7.017002 4.781237 5.205413 7.182501 45 H 4.589102 6.864607 5.939105 7.127613 6.753690 46 H 4.603572 5.596176 4.531240 6.060560 3.866353 47 H 2.682163 8.978486 7.733183 9.167160 8.252336 48 H 2.681942 8.070490 6.731995 8.385318 6.132774 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204871 4.743398 2.432496 0.000000 40 H 4.946891 6.149105 6.084099 4.957010 0.000000 41 H 4.553047 6.318490 4.793075 2.499082 4.304680 42 H 6.468371 7.230135 4.530912 5.380117 4.748306 43 H 6.824789 5.582182 6.726572 8.406954 9.393128 44 H 7.344239 8.397217 3.696229 4.729294 7.238574 45 H 8.043321 6.772271 7.496531 9.374200 11.223470 46 H 5.570002 4.956444 4.420909 6.082804 9.537924 47 H 9.782856 8.574505 8.855638 10.817116 13.327627 48 H 7.892351 7.242992 6.477605 8.146222 11.963323 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538360 7.691127 0.000000 44 H 5.901006 4.174065 9.359456 0.000000 45 H 11.715422 9.233390 2.257618 10.081272 0.000000 46 H 8.546956 8.024750 4.805789 7.450313 4.302904 47 H 13.267612 11.113146 4.708523 11.232265 2.452906 48 H 10.589119 10.151429 6.355256 8.959199 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346213199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000709 -0.000003331 -0.000002384 2 9 0.000000485 -0.000002865 -0.000000726 3 9 -0.000000063 0.000000829 -0.000000191 4 8 -0.000000278 0.000001588 0.000000693 5 7 -0.000000219 -0.000001203 0.000003177 6 7 0.000000217 -0.000000067 -0.000001587 7 7 -0.000000469 0.000000296 0.000004131 8 7 -0.000000475 -0.000001564 0.000005858 9 7 -0.000000463 0.000003448 0.000000017 10 6 -0.000000058 -0.000000047 0.000000026 11 6 0.000000333 -0.000000586 -0.000001852 12 6 0.000000025 -0.000001609 0.000001418 13 6 0.000000020 0.000000170 0.000000018 14 6 0.000000195 0.000001145 -0.000003086 15 6 0.000000242 -0.000001090 -0.000001708 16 6 0.000000254 -0.000001174 -0.000000519 17 6 -0.000000265 0.000001819 0.000000411 18 6 0.000000322 -0.000001075 -0.000001616 19 6 0.000000159 -0.000001062 -0.000000500 20 6 -0.000000227 0.000002075 0.000000313 21 6 -0.000000243 -0.000002284 0.000004266 22 6 0.000000563 -0.000002736 -0.000002110 23 6 -0.000000137 0.000000596 -0.000000161 24 6 0.000000166 -0.000000078 -0.000001303 25 6 -0.000000573 -0.000000011 0.000005503 26 6 0.000000239 -0.000000942 -0.000001522 27 6 -0.000000114 0.000001682 -0.000000683 28 6 0.000000158 0.000000008 -0.000001238 29 6 -0.000000273 0.000002623 -0.000000421 30 6 -0.000000194 0.000001730 -0.000000561 31 6 -0.000000243 0.000002720 -0.000000300 32 1 0.000000459 -0.000001610 -0.000002280 33 1 0.000000049 -0.000001650 0.000001527 34 1 0.000000250 -0.000002863 0.000001007 35 1 0.000000015 0.000002217 -0.000002692 36 1 0.000000165 0.000001512 -0.000003189 37 1 0.000000414 0.000000707 -0.000004461 38 1 -0.000000425 0.000001606 0.000001937 39 1 -0.000000472 0.000002921 0.000000701 40 1 0.000000351 -0.000002180 -0.000000831 41 1 -0.000000470 0.000003340 0.000000595 42 1 0.000000042 -0.000003583 0.000003794 43 1 0.000000733 -0.000003798 -0.000002289 44 1 -0.000000878 0.000001069 0.000006642 45 1 0.000000481 -0.000002327 -0.000001906 46 1 -0.000000248 0.000002343 -0.000000605 47 1 0.000000232 -0.000000693 -0.000001336 48 1 -0.000000492 0.000003983 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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 19 20 21 38 DE= 2.18D-11 DEPred=-9.63D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00236 0.00294 0.00334 0.00528 Eigenvalues --- 0.00705 0.00962 0.01407 0.01408 0.01472 Eigenvalues --- 0.01721 0.01746 0.01887 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02119 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02403 Eigenvalues --- 0.02445 0.02565 0.02914 0.03758 0.04302 Eigenvalues --- 0.04792 0.04923 0.05308 0.05505 0.05619 Eigenvalues --- 0.05621 0.05791 0.05849 0.06337 0.07097 Eigenvalues --- 0.07927 0.08305 0.08337 0.09409 0.12700 Eigenvalues --- 0.14288 0.15051 0.15714 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16025 0.16063 0.16140 0.16373 0.17095 Eigenvalues --- 0.17857 0.18865 0.19570 0.20092 0.21982 Eigenvalues --- 0.22437 0.22755 0.23046 0.23955 0.24012 Eigenvalues --- 0.24221 0.24334 0.24831 0.24952 0.24995 Eigenvalues --- 0.25094 0.25565 0.25780 0.26086 0.26298 Eigenvalues --- 0.27137 0.27841 0.28507 0.28831 0.30429 Eigenvalues --- 0.31332 0.31756 0.33183 0.34239 0.34430 Eigenvalues --- 0.34538 0.34647 0.34696 0.34835 0.35111 Eigenvalues --- 0.35348 0.35436 0.35463 0.35535 0.35613 Eigenvalues --- 0.35651 0.35666 0.35747 0.35918 0.36117 Eigenvalues --- 0.36288 0.40760 0.41093 0.41338 0.41503 Eigenvalues --- 0.42010 0.42769 0.43791 0.44303 0.45160 Eigenvalues --- 0.45713 0.46165 0.46294 0.46923 0.47118 Eigenvalues --- 0.47180 0.48061 0.48842 0.49396 0.50676 Eigenvalues --- 0.51167 0.53200 0.53722 0.54776 0.59321 Eigenvalues --- 0.62620 0.63435 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.33514767D-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: 0.80443 0.19557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 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2.11159 A73 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A74 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 -0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.09861 0.00000 -0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 -0.00000 -0.00000 0.00000 -0.00000 2.09636 A83 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D4 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D5 -2.79926 0.00000 -0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 -0.00000 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D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.676248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779790 2.571938 2 9 0 -3.577695 -1.139216 1.743110 3 9 0 -7.049514 -1.127865 -1.420472 4 8 0 -0.882469 0.274171 -1.279904 5 7 0 -2.122131 2.064591 0.712172 6 7 0 1.551502 -1.020738 0.240376 7 7 0 -1.799250 2.770894 -0.407733 8 7 0 -3.447480 3.818501 0.734409 9 7 0 8.667872 0.997742 -1.656634 10 6 0 -1.573647 -0.217553 -0.146179 11 6 0 -0.893205 -1.575607 0.259522 12 6 0 -1.443065 0.809677 1.014525 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817696 -2.546678 -0.933205 15 6 0 0.479826 -1.401650 0.870029 16 6 0 -3.987531 -0.910860 0.464957 17 6 0 -3.547700 -0.259426 -1.777332 18 6 0 2.665982 -0.992362 1.062384 19 6 0 -5.327031 -1.140557 0.184216 20 6 0 -4.884651 -0.475829 -2.111451 21 6 0 -3.105033 2.705777 1.373435 22 6 0 2.426222 -1.373303 2.361540 23 6 0 -5.752031 -0.912991 -1.119049 24 6 0 3.961034 -0.571658 0.497261 25 6 0 -2.625305 3.807670 -0.347706 26 6 0 5.140659 -0.577540 1.264737 27 6 0 4.032662 -0.150487 -0.843016 28 6 0 6.350616 -0.175559 0.717262 29 6 0 5.237885 0.253463 -1.401967 30 6 0 6.408410 0.244280 -0.624116 31 6 0 7.654309 0.659626 -1.193588 32 1 0 -1.532779 -2.017345 1.027974 33 1 0 -0.384601 1.023919 1.175033 34 1 0 -1.874211 0.421604 1.936220 35 1 0 -0.168681 -2.145063 -1.712381 36 1 0 -1.810724 -2.717972 -1.355548 37 1 0 -0.414589 -3.508367 -0.604827 38 1 0 -1.072618 1.231545 -1.347321 39 1 0 -2.850939 0.073855 -2.536591 40 1 0 -6.007275 -1.482886 0.954260 41 1 0 -5.250590 -0.311703 -3.118336 42 1 0 -3.526843 2.336748 2.297465 43 1 0 3.115725 -1.435875 3.190229 44 1 0 -2.626800 4.576581 -1.107808 45 1 0 5.120117 -0.901413 2.299387 46 1 0 3.127986 -0.143657 -1.438553 47 1 0 7.252033 -0.185663 1.319906 48 1 0 5.279134 0.576696 -2.436360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154505 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346111 8.760557 3.148373 4.820522 7 N 6.013189 4.803951 6.617495 2.799070 1.362829 8 N 7.242627 5.060967 6.487272 4.816536 2.198464 9 N 9.384216 12.887155 15.862226 9.585119 11.098360 10 C 3.910790 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742045 2.980883 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433466 2.951292 14 C 3.921294 4.094046 6.409838 2.842813 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282392 10.028648 4.436431 5.691541 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696605 21 C 6.043815 3.891534 6.169413 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188615 5.935238 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662030 11.190140 5.228123 6.633318 25 C 7.157709 5.454378 6.714459 4.048715 2.101155 26 C 4.723087 8.749515 12.494539 6.593836 7.748181 27 C 4.999937 8.098343 11.140168 4.952748 6.723590 28 C 6.100935 10.027580 13.602951 7.517210 8.763889 29 C 6.319801 9.462849 12.364813 6.121606 7.868902 30 C 6.794755 10.355680 13.551113 7.320373 8.824360 31 C 8.222136 11.748104 14.813812 8.545912 10.059058 32 H 2.777837 2.337566 6.100855 3.316662 4.136335 33 H 3.336447 3.898425 7.469129 2.614710 2.077559 34 H 3.494495 2.318471 6.360188 3.368789 2.063774 35 H 4.399896 4.957169 6.961736 2.559144 5.235992 36 H 4.789110 3.900812 5.475177 3.133735 5.219708 37 H 3.803862 4.596839 7.096076 3.870689 5.975622 38 H 5.272821 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879260 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486968 42 H 5.952671 3.520258 6.183511 4.903520 2.135518 43 H 2.455651 6.854490 11.166267 6.236337 6.769725 44 H 8.089677 6.457729 7.224878 4.645755 3.142787 45 H 4.451946 8.718826 12.727472 7.086914 7.985399 46 H 4.934415 7.488676 10.224993 4.035281 6.088162 47 H 6.797115 10.879861 14.592178 8.552227 9.659604 48 H 7.142877 9.942623 12.487319 6.276485 8.179598 6 7 8 9 10 6 N 0.000000 7 N 5.101377 0.000000 8 N 6.975108 2.262440 0.000000 9 N 7.636468 10.689456 12.667105 0.000000 10 C 3.249782 3.008342 4.536124 10.423394 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594044 2.448685 3.626179 10.459518 1.555469 13 C 4.698922 3.474843 4.471521 11.875767 1.542525 14 C 3.052684 5.432876 7.086058 10.151959 2.572100 15 C 1.300018 4.923107 6.533920 8.898608 2.579053 16 C 5.544673 4.370980 4.767716 12.973170 2.584762 17 C 5.536479 3.757089 4.790447 12.280686 2.561114 18 C 1.385124 6.021763 7.786295 6.883042 4.476093 19 C 6.879806 5.300481 5.331762 14.276498 3.879303 20 C 6.874015 4.792031 5.348425 13.639984 3.858983 21 C 6.070754 2.209495 1.328074 12.275993 3.633212 22 C 2.321374 6.534360 8.006421 7.792675 4.860388 23 C 7.429753 5.449904 5.579720 14.555875 4.346148 24 C 2.464449 6.721052 8.614861 5.408938 5.583199 25 C 6.411324 1.326980 1.359066 11.710886 4.165216 26 C 3.758695 7.884890 9.662430 4.843259 6.870384 27 C 2.843805 6.537211 8.613575 4.844129 5.649848 28 C 4.896248 8.738851 10.580903 3.518764 7.971276 29 C 4.232056 7.539710 9.628561 3.519036 6.942322 30 C 5.092855 8.590476 10.571623 2.595953 8.009678 31 C 6.490311 9.718271 11.702367 1.164493 9.328542 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966934 2.749236 4.169541 9.485056 2.168106 34 H 4.085553 3.319472 3.931722 11.152401 2.198918 35 H 2.834854 5.341113 7.231971 9.378966 2.853457 36 H 4.090494 5.570110 7.054953 11.121968 2.787629 37 H 3.281491 6.433137 8.042076 10.193254 3.518982 38 H 3.805202 1.944329 4.082391 9.748204 1.947732 39 H 5.318944 3.593341 5.007762 11.589258 2.725888 40 H 7.606465 6.136541 5.891145 15.110600 4.740157 41 H 7.619195 5.362977 5.929033 14.056131 4.728900 42 H 6.426034 3.239006 2.155235 12.889489 4.038666 43 H 3.364635 7.402649 8.758721 7.761502 5.882698 44 H 7.113774 2.106051 2.154522 11.860815 5.001758 45 H 4.121745 8.288062 9.906083 5.643002 7.159255 46 H 2.464422 5.816773 7.978547 5.660450 4.876581 47 H 5.861637 9.677380 11.439219 3.502120 8.946678 48 H 4.859213 7.683316 9.834474 3.502684 7.268863 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090411 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831268 4.512453 17 C 3.595477 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487082 5.952249 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853856 5.853042 20 C 4.771024 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675443 6.175823 5.474997 22 C 3.934210 4.642331 6.243915 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201071 6.559821 24 C 4.962668 5.601780 7.088209 5.364997 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732934 8.383773 6.649093 4.749560 27 C 5.245067 5.861396 7.107413 5.410715 4.137943 28 C 7.392064 7.861331 9.489638 7.728579 5.999401 29 C 6.610319 7.126283 8.378313 6.688093 5.526346 30 C 7.576700 8.040552 9.494651 7.752521 6.331640 31 C 8.953647 9.362719 10.795384 9.062177 7.744714 32 H 1.093025 2.828476 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.593000 34 H 2.786134 1.089040 2.835015 4.261516 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776299 39 H 3.791002 3.890240 2.135170 3.684036 4.987602 40 H 5.161876 5.107982 3.433495 5.623692 6.488156 41 H 5.656340 5.730207 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975231 6.451710 5.662737 43 H 4.967906 5.527998 7.248544 5.805893 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903192 8.649378 6.958029 4.881148 46 H 4.593900 5.274556 6.268412 4.647396 3.731602 47 H 8.330742 8.757208 10.470487 8.704678 6.895202 48 H 7.070924 7.559818 8.627090 7.013293 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680778 6.871028 0.000000 19 C 1.387746 2.791072 8.042475 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349221 6.861312 4.598457 5.043222 22 C 6.704261 7.352465 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696430 1.389573 1.388639 24 C 7.955865 7.851902 1.474285 9.310736 9.222837 25 C 4.978012 4.408619 7.281922 5.662793 5.154009 26 C 9.169220 9.211024 2.517350 10.538361 10.579028 27 C 8.161645 7.638502 2.491409 9.467804 9.012949 28 C 10.367334 10.208168 3.789829 11.729570 11.589780 29 C 9.484164 8.808546 3.773566 10.773891 10.173543 30 C 10.516464 10.035325 4.287113 11.844482 11.413323 31 C 11.863795 11.254796 5.718557 13.177792 12.623679 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658433 5.485827 5.770674 34 H 2.899344 4.129750 4.834898 4.175145 5.123649 35 H 4.565925 3.870092 4.130781 5.587011 5.018563 36 H 3.364280 3.039643 5.372618 4.150123 3.879126 37 H 4.545041 4.663344 4.312747 5.510100 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757296 4.831618 7.138591 4.449511 5.403034 43 H 7.626205 8.394161 2.219616 8.966798 9.645493 44 H 5.868320 4.968227 7.983508 6.453390 5.624236 45 H 9.290558 9.600148 2.749768 10.661803 10.942212 46 H 7.405574 6.685279 2.681127 8.666863 8.047700 47 H 11.295337 11.235327 4.663577 12.666273 12.615765 48 H 9.823520 8.890806 4.640229 11.059255 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838276 2.544370 9.852543 0.000000 25 C 2.099198 7.726606 5.714545 7.954393 0.000000 26 C 8.876002 3.033873 11.155521 1.407326 9.063125 27 C 8.001099 3.787494 9.818239 1.406719 7.761499 28 C 9.906662 4.420306 12.263356 2.432158 9.877623 29 C 9.128033 4.971499 11.055267 2.432744 8.693309 30 C 10.027700 5.233406 12.225406 2.812985 9.715048 31 C 11.248990 6.641132 13.498468 4.244445 10.784070 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204491 3.880103 6.150101 4.678652 3.884425 34 H 2.655013 4.679350 5.114030 6.091573 4.152818 35 H 6.455623 4.891418 5.748377 4.940918 6.582733 36 H 6.208030 5.794532 4.341403 6.430611 6.653066 37 H 7.054616 4.629043 5.957239 5.383766 7.647077 38 H 3.702240 5.725624 5.152480 5.656119 3.169620 39 H 4.720157 7.344004 3.376333 7.484913 4.333994 40 H 5.113083 8.550808 2.165304 10.020298 6.412707 41 H 5.821048 9.491548 2.147122 9.899199 5.615848 42 H 1.080712 7.014811 5.213907 8.232124 3.158055 43 H 7.691025 1.079840 9.873216 2.951863 8.542317 44 H 3.144070 8.542279 6.316849 8.513529 1.081194 45 H 9.028970 2.735619 11.396905 2.167918 9.443206 46 H 7.407906 4.055270 8.919005 2.150473 7.064226 47 H 10.753237 5.077789 13.250781 3.414148 10.783759 48 H 9.452078 5.912821 11.208973 3.415002 8.791009 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161159 8.101643 7.543412 8.420618 33 H 5.753365 4.996395 6.856489 6.232727 7.070344 34 H 7.117414 6.553059 8.336081 7.858351 8.671134 35 H 6.285654 4.731322 7.230722 5.922857 7.081765 36 H 7.731046 6.403111 8.795901 7.649476 8.767217 37 H 6.553304 5.577646 7.656600 6.836466 7.786915 38 H 6.978570 5.313023 7.832422 6.386085 7.580467 39 H 8.873559 7.092425 9.763113 8.169988 9.456328 40 H 11.188944 10.286195 12.429108 11.619825 12.634223 41 H 11.280960 9.559385 12.219588 10.643000 11.935767 42 H 9.202456 8.555412 10.313725 9.738909 10.565193 43 H 2.923117 4.331288 4.262450 5.333450 5.311677 44 H 9.619114 8.170907 10.320257 8.979374 10.031839 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388513 3.254109 0.000000 34 H 10.032201 2.624873 1.777956 0.000000 35 H 8.326740 3.063759 4.292578 4.775866 0.000000 36 H 10.050933 2.499862 4.737026 4.549363 1.775348 37 H 9.100875 2.477809 4.869335 4.902254 1.773625 38 H 8.746998 4.050809 2.622736 3.475657 3.514520 39 H 10.606932 4.337832 4.556490 4.591401 3.577349 40 H 13.994373 4.506905 6.160136 4.655485 6.452800 41 H 13.083752 5.824364 6.625312 6.122598 5.582447 42 H 11.832935 4.954394 3.585674 2.555282 6.887869 43 H 6.648889 5.159655 4.729047 5.470122 5.943556 44 H 11.002322 7.017001 4.781237 5.205413 7.182503 45 H 4.589102 6.864606 5.939107 7.127614 6.753690 46 H 4.603572 5.596176 4.531262 6.060576 3.866344 47 H 2.682163 8.978485 7.733191 9.167167 8.252334 48 H 2.681942 8.070490 6.732017 8.385336 6.132765 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017904 4.842630 0.000000 39 H 3.204872 4.743399 2.432496 0.000000 40 H 4.946886 6.149103 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468366 7.230131 4.530912 5.380114 4.748299 43 H 6.824791 5.582185 6.726567 8.406952 9.393130 44 H 7.344239 8.397217 3.696229 4.729291 7.238568 45 H 8.043320 6.772270 7.496529 9.374197 11.223472 46 H 5.569995 4.956431 4.420924 6.082807 9.537928 47 H 9.782853 8.574500 8.855641 10.817114 13.327630 48 H 7.892344 7.242978 6.477622 8.146225 11.963328 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538358 7.691127 0.000000 44 H 5.901001 4.174065 9.359452 0.000000 45 H 11.715419 9.233396 2.257617 10.081276 0.000000 46 H 8.546955 8.024773 4.805789 7.450342 4.302904 47 H 13.267610 11.113161 4.708522 11.232280 2.452906 48 H 10.589119 10.151459 6.355256 8.959237 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345551464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3088 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 A.U. after 2 cycles NFock= 2 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 0.000000786 -0.000003283 -0.000002427 2 9 0.000000455 -0.000002881 -0.000000687 3 9 -0.000000072 0.000000825 -0.000000190 4 8 -0.000000243 0.000001532 0.000000623 5 7 -0.000000364 -0.000001210 0.000003386 6 7 0.000000217 -0.000000064 -0.000001636 7 7 -0.000000435 0.000000291 0.000003960 8 7 -0.000000475 -0.000001642 0.000005972 9 7 -0.000000482 0.000003452 0.000000026 10 6 -0.000000038 -0.000000079 0.000000091 11 6 0.000000233 -0.000000487 -0.000001884 12 6 0.000000077 -0.000001633 0.000001462 13 6 -0.000000038 0.000000176 -0.000000018 14 6 0.000000209 0.000001107 -0.000003117 15 6 0.000000208 -0.000001174 -0.000001679 16 6 0.000000185 -0.000001197 -0.000000569 17 6 -0.000000280 0.000001794 0.000000402 18 6 0.000000370 -0.000001055 -0.000001432 19 6 0.000000172 -0.000001057 -0.000000476 20 6 -0.000000261 0.000002062 0.000000327 21 6 -0.000000196 -0.000002262 0.000004217 22 6 0.000000524 -0.000002832 -0.000002093 23 6 -0.000000069 0.000000629 -0.000000153 24 6 0.000000179 -0.000000090 -0.000001311 25 6 -0.000000557 0.000000066 0.000005499 26 6 0.000000302 -0.000000941 -0.000001482 27 6 -0.000000124 0.000001712 -0.000000781 28 6 0.000000131 -0.000000047 -0.000001140 29 6 -0.000000287 0.000002628 -0.000000431 30 6 -0.000000213 0.000001746 -0.000000600 31 6 -0.000000196 0.000002736 -0.000000325 32 1 0.000000465 -0.000001605 -0.000002294 33 1 0.000000044 -0.000001622 0.000001548 34 1 0.000000254 -0.000002850 0.000000991 35 1 0.000000020 0.000002228 -0.000002694 36 1 0.000000176 0.000001516 -0.000003173 37 1 0.000000408 0.000000724 -0.000004459 38 1 -0.000000421 0.000001607 0.000001939 39 1 -0.000000451 0.000002916 0.000000703 40 1 0.000000363 -0.000002170 -0.000000838 41 1 -0.000000488 0.000003339 0.000000583 42 1 0.000000071 -0.000003554 0.000003730 43 1 0.000000705 -0.000003789 -0.000002344 44 1 -0.000000880 0.000001080 0.000006618 45 1 0.000000514 -0.000002314 -0.000001934 46 1 -0.000000239 0.000002360 -0.000000592 47 1 0.000000243 -0.000000698 -0.000001330 48 1 -0.000000502 0.000004007 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001811 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 0.000000032 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 19 20 21 39 DE= -2.64D-11 DEPred=-1.68D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00238 0.00291 0.00326 0.00527 Eigenvalues --- 0.00708 0.00963 0.01400 0.01412 0.01474 Eigenvalues --- 0.01730 0.01748 0.01886 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02261 0.02401 Eigenvalues --- 0.02445 0.02572 0.02918 0.03760 0.04239 Eigenvalues --- 0.04778 0.04912 0.05314 0.05504 0.05587 Eigenvalues --- 0.05619 0.05782 0.05868 0.06342 0.07097 Eigenvalues --- 0.07955 0.08313 0.08329 0.09407 0.12664 Eigenvalues --- 0.14189 0.14993 0.15647 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16025 0.16059 0.16138 0.16352 0.17078 Eigenvalues --- 0.17859 0.18847 0.19506 0.20030 0.21975 Eigenvalues --- 0.22435 0.22741 0.22999 0.23936 0.23990 Eigenvalues --- 0.24228 0.24329 0.24831 0.24941 0.24995 Eigenvalues --- 0.25096 0.25562 0.25776 0.26085 0.26285 Eigenvalues --- 0.27169 0.27892 0.28523 0.28809 0.30346 Eigenvalues --- 0.31315 0.31762 0.33358 0.34246 0.34431 Eigenvalues --- 0.34539 0.34658 0.34698 0.34832 0.35115 Eigenvalues --- 0.35365 0.35435 0.35462 0.35536 0.35611 Eigenvalues --- 0.35651 0.35662 0.35756 0.35908 0.36107 Eigenvalues --- 0.36371 0.40711 0.41047 0.41301 0.41481 Eigenvalues --- 0.42008 0.42778 0.43822 0.44247 0.45179 Eigenvalues --- 0.45706 0.46159 0.46289 0.46929 0.47118 Eigenvalues --- 0.47184 0.48061 0.48861 0.49385 0.50691 Eigenvalues --- 0.51202 0.53210 0.53700 0.54793 0.59309 Eigenvalues --- 0.62772 0.63314 1.25499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.27003576D-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= 4.77846239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 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2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00034 D86 -3.14027 0.00000 0.00000 0.00001 0.00001 -3.14026 D87 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D88 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09236 0.00000 0.00000 0.00007 0.00007 -3.09229 D90 0.04976 0.00000 0.00000 0.00007 0.00007 0.04983 D91 0.05060 0.00000 0.00000 0.00008 0.00008 0.05068 D92 -3.09046 0.00000 0.00000 0.00008 0.00008 -3.09039 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00599 0.00000 0.00000 0.00001 0.00001 0.00600 D103 0.00186 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.568056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779813 2.571940 2 9 0 -3.577691 -1.139188 1.743124 3 9 0 -7.049523 -1.127861 -1.420442 4 8 0 -0.882470 0.274141 -1.279921 5 7 0 -2.122111 2.064594 0.712141 6 7 0 1.551496 -1.020744 0.240382 7 7 0 -1.799231 2.770880 -0.407776 8 7 0 -3.447445 3.818515 0.734365 9 7 0 8.667851 0.997806 -1.656611 10 6 0 -1.573645 -0.217565 -0.146186 11 6 0 -0.893210 -1.575618 0.259528 12 6 0 -1.443051 0.809678 1.014504 13 6 0 -3.058495 -0.466921 -0.481488 14 6 0 -0.817703 -2.546700 -0.933190 15 6 0 0.479822 -1.401662 0.870034 16 6 0 -3.987531 -0.910847 0.464970 17 6 0 -3.547706 -0.259450 -1.777331 18 6 0 2.665978 -0.992374 1.062389 19 6 0 -5.327034 -1.140541 0.184239 20 6 0 -4.884660 -0.475848 -2.111441 21 6 0 -3.105002 2.705796 1.373402 22 6 0 2.426221 -1.373324 2.361543 23 6 0 -5.752038 -0.912990 -1.119029 24 6 0 3.961028 -0.571659 0.497268 25 6 0 -2.625278 3.807664 -0.347755 26 6 0 5.140669 -0.577625 1.264717 27 6 0 4.032635 -0.150390 -0.842979 28 6 0 6.350622 -0.175628 0.717247 29 6 0 5.237855 0.253577 -1.401926 30 6 0 6.408395 0.244312 -0.624101 31 6 0 7.654291 0.659676 -1.193569 32 1 0 -1.532786 -2.017346 1.027983 33 1 0 -0.384584 1.023916 1.175005 34 1 0 -1.874195 0.421619 1.936206 35 1 0 -0.168685 -2.145094 -1.712369 36 1 0 -1.810732 -2.717992 -1.355533 37 1 0 -0.414602 -3.508388 -0.604803 38 1 0 -1.072612 1.231516 -1.347348 39 1 0 -2.850945 0.073816 -2.536597 40 1 0 -6.007276 -1.482853 0.954290 41 1 0 -5.250602 -0.311735 -3.118326 42 1 0 -3.526809 2.336782 2.297440 43 1 0 3.115725 -1.435894 3.190231 44 1 0 -2.626772 4.576565 -1.107867 45 1 0 5.120143 -0.901583 2.299342 46 1 0 3.127946 -0.143496 -1.438497 47 1 0 7.252053 -0.185797 1.319870 48 1 0 5.279088 0.576888 -2.436295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665521 4.289583 6.325971 0.000000 5 N 5.154524 3.666860 6.246525 2.951397 0.000000 6 N 2.575303 5.346104 8.760557 3.148371 4.820504 7 N 6.013211 4.803949 6.617495 2.799070 1.362830 8 N 7.242646 5.060967 6.487280 4.816538 2.198464 9 N 9.384216 12.887135 15.862223 9.585104 11.098302 10 C 3.910800 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098059 6.397107 2.406579 3.868617 12 C 3.742063 2.980882 6.412141 2.421867 1.458547 13 C 5.065581 2.381261 4.152925 2.433466 2.951293 14 C 3.921285 4.094055 6.409844 2.842808 5.066816 15 C 1.766452 4.158676 7.874788 3.047369 4.337039 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310325 3.628835 3.625498 2.763262 3.692014 18 C 2.552559 6.282384 10.028647 4.436435 5.691530 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155891 4.696609 21 C 6.043833 3.891534 6.169420 4.229979 1.347027 22 C 1.723894 6.040217 10.205557 5.188625 5.935245 23 C 7.538965 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662019 11.190139 5.228121 6.633293 25 C 7.157730 5.454376 6.714463 4.048716 2.101155 26 C 4.723088 8.749516 12.494544 6.593852 7.748202 27 C 4.999936 8.098316 11.140159 4.952716 6.723500 28 C 6.100935 10.027576 13.602955 7.517220 8.763894 29 C 6.319800 9.462821 12.364804 6.121575 7.868809 30 C 6.794755 10.355663 13.551111 7.320362 8.824313 31 C 8.222135 11.748085 14.813809 8.545898 10.059004 32 H 2.777836 2.337568 6.100850 3.316661 4.136338 33 H 3.336471 3.898424 7.469130 2.614711 2.077559 34 H 3.494509 2.318469 6.360189 3.368789 2.063774 35 H 4.399888 4.957177 6.961747 2.559140 5.235990 36 H 4.789103 3.900826 5.475186 3.133727 5.219709 37 H 3.803846 4.596848 7.096081 3.870686 5.975622 38 H 5.272837 4.631056 6.426155 0.978400 2.457023 39 H 6.527050 4.507278 4.507537 2.343984 3.879264 40 H 6.968349 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486973 42 H 5.952686 3.520258 6.183520 4.903522 2.135518 43 H 2.455652 6.854485 11.166264 6.236348 6.769732 44 H 8.089699 6.457727 7.224882 4.645756 3.142787 45 H 4.451947 8.718839 12.727481 7.086946 7.985465 46 H 4.934413 7.488637 10.224978 4.035220 6.088021 47 H 6.797116 10.879865 14.592186 8.552246 9.659635 48 H 7.142876 9.942585 12.487305 6.276436 8.179466 6 7 8 9 10 6 N 0.000000 7 N 5.101362 0.000000 8 N 6.975089 2.262440 0.000000 9 N 7.636467 10.689396 12.667026 0.000000 10 C 3.249776 3.008342 4.536126 10.423376 0.000000 11 C 2.506958 4.489790 5.987175 10.085038 1.572229 12 C 3.594026 2.448685 3.626179 10.459474 1.555469 13 C 4.698919 3.474843 4.471526 11.875754 1.542525 14 C 3.052691 5.432873 7.086060 10.151975 2.572099 15 C 1.300018 4.923107 6.533917 8.898607 2.579053 16 C 5.544668 4.370979 4.767718 12.973156 2.584762 17 C 5.536479 3.757092 4.790456 12.280680 2.561114 18 C 1.385124 6.021757 7.786282 6.883042 4.476090 19 C 6.879803 5.300480 5.331766 14.276487 3.879303 20 C 6.874015 4.792034 5.348435 13.639981 3.858983 21 C 6.070734 2.209495 1.328073 12.275923 3.633214 22 C 2.321375 6.534370 8.006425 7.792674 4.860392 23 C 7.429752 5.449905 5.579728 14.555869 4.346148 24 C 2.464449 6.721031 8.614831 5.408938 5.583191 25 C 6.411308 1.326980 1.359066 11.710814 4.165217 26 C 3.758694 7.884918 9.662454 4.843259 6.870394 27 C 2.843807 6.537116 8.613467 4.844128 5.649815 28 C 4.896247 8.738861 10.580907 3.518764 7.971279 29 C 4.232057 7.539611 9.628445 3.519036 6.942290 30 C 5.092854 8.590429 10.571563 2.595953 8.009663 31 C 6.490310 9.718217 11.702296 1.164493 9.328525 32 H 3.335615 5.005947 6.148935 10.970469 2.149315 33 H 2.966911 2.749237 4.169540 9.485005 2.168106 34 H 4.085534 3.319472 3.931722 11.152357 2.198918 35 H 2.834859 5.341109 7.231972 9.378982 2.853456 36 H 4.090499 5.570107 7.054958 11.121984 2.787628 37 H 3.281502 6.433135 8.042078 10.193284 3.518982 38 H 3.805195 1.944329 4.082392 9.748174 1.947732 39 H 5.318944 3.593346 5.007772 11.589253 2.725888 40 H 7.606461 6.136539 5.891147 15.110587 4.740157 41 H 7.619196 5.362980 5.929045 14.056132 4.728900 42 H 6.426013 3.239006 2.155235 12.889418 4.038668 43 H 3.364635 7.402661 8.758726 7.761500 5.882703 44 H 7.113759 2.106051 2.154522 11.860739 5.001759 45 H 4.121741 8.288137 9.906161 5.643002 7.159280 46 H 2.464425 5.816618 7.978385 5.660450 4.876527 47 H 5.861636 9.677419 11.439256 3.502120 8.946691 48 H 4.859215 7.683170 9.834308 3.502684 7.268818 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090415 0.000000 15 C 1.512678 2.933997 3.901287 2.499260 0.000000 16 C 3.171585 3.120348 1.398557 3.831276 4.512451 17 C 3.595475 3.656084 1.400564 3.660191 4.953198 18 C 3.694939 4.487071 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853864 5.853040 20 C 4.771022 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675448 6.175826 5.474993 22 C 3.934210 4.642335 6.243917 4.770233 2.452319 23 C 5.093889 5.107535 2.803678 5.201077 6.559820 24 C 4.962668 5.601758 7.088204 5.365004 3.598146 25 C 5.687581 3.498761 4.298563 6.632345 6.185607 26 C 6.197910 6.732948 8.383781 6.649079 4.749559 27 C 5.245069 5.861324 7.107390 5.410750 4.137944 28 C 7.392062 7.861332 9.489642 7.728572 5.999400 29 C 6.610320 7.126211 8.378290 6.688127 5.526346 30 C 7.576700 8.040515 9.494641 7.752534 6.331639 31 C 8.953647 9.362677 10.795373 9.062192 7.744713 32 H 1.093025 2.828480 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169098 2.592997 34 H 2.786133 1.089040 2.835015 4.261517 3.162668 35 H 2.176606 4.217882 3.561227 1.090702 2.764428 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724993 4.031861 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809386 3.776302 39 H 3.790999 3.890241 2.135170 3.684032 4.987603 40 H 5.161877 5.107982 3.433495 5.623702 6.488153 41 H 5.656338 5.730209 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975236 6.451714 5.662732 43 H 4.967907 5.528003 7.248546 5.805889 3.511762 44 H 6.536388 4.482755 5.100538 7.351473 7.021554 45 H 6.385576 6.903241 8.649397 6.957995 4.881145 46 H 4.593904 5.274445 6.268375 4.647459 3.731603 47 H 8.330740 8.757229 10.470498 8.704660 6.895201 48 H 7.070927 7.559720 8.627057 7.013344 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680773 6.871030 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831999 4.349229 6.861297 4.598461 5.043231 22 C 6.704259 7.352468 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955858 7.851901 1.474286 9.310731 9.222837 25 C 4.978013 4.408625 7.281913 5.662794 5.154016 26 C 9.169224 9.211034 2.517350 10.538364 10.579037 27 C 8.161623 7.638486 2.491409 9.467787 9.012939 28 C 10.367334 10.208175 3.789829 11.729570 11.589787 29 C 9.484141 8.808530 3.773565 10.773874 10.173533 30 C 10.516452 10.035321 4.287112 11.844473 11.413321 31 C 11.863782 11.254790 5.718556 13.177782 12.623676 32 H 2.750836 3.875550 4.322194 3.984597 4.844301 33 H 4.150745 4.513164 3.658420 5.485827 5.770675 34 H 2.899343 4.129752 4.834883 4.175145 5.123650 35 H 4.565934 3.870098 4.130782 5.587022 5.018571 36 H 3.364292 3.039642 5.372619 4.150136 3.879128 37 H 4.545047 4.663342 4.312752 5.510107 5.607822 38 H 4.046105 2.921293 4.972884 5.106125 4.246249 39 H 3.357201 1.083064 6.672773 3.874097 2.149159 40 H 2.155457 3.874010 8.687784 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757300 4.831626 7.138573 4.449517 5.403043 43 H 7.626202 8.394164 2.219615 8.966794 9.645494 44 H 5.868320 4.968233 7.983501 6.453391 5.624242 45 H 9.290572 9.600166 2.749768 10.661814 10.942227 46 H 7.405540 6.685251 2.681127 8.666837 8.047680 47 H 11.295344 11.235340 4.663577 12.666279 12.615776 48 H 9.823489 8.890781 4.640229 11.059231 10.223285 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129778 8.900011 0.000000 24 C 7.838246 2.544370 9.852541 0.000000 25 C 2.099198 7.726615 5.714549 7.954367 0.000000 26 C 8.876021 3.033874 11.155527 1.407326 9.063154 27 C 8.001000 3.787492 9.818227 1.406719 7.761395 28 C 9.906663 4.420307 12.263360 2.432158 9.877633 29 C 9.127929 4.971498 11.055254 2.432743 8.693197 30 C 10.027644 5.233405 12.225401 2.812985 9.714993 31 C 11.248926 6.641132 13.498462 4.244445 10.784005 32 H 4.989915 4.226923 4.861209 5.705581 6.084154 33 H 3.204489 3.880111 6.150102 4.678625 3.884425 34 H 2.655014 4.679349 5.114030 6.091549 4.152819 35 H 6.455624 4.891413 5.748388 4.940923 6.582732 36 H 6.208035 5.794528 4.341412 6.430617 6.653067 37 H 7.054618 4.629037 5.957243 5.383779 7.647077 38 H 3.702242 5.725635 5.152481 5.656110 3.169621 39 H 4.720165 7.344009 3.376333 7.484915 4.334002 40 H 5.113085 8.550803 2.165304 10.020291 6.412707 41 H 5.821058 9.491551 2.147122 9.899202 5.615857 42 H 1.080712 7.014809 5.213916 8.232092 3.158055 43 H 7.691027 1.079840 9.873214 2.951862 8.542327 44 H 3.144070 8.542290 6.316853 8.513506 1.081194 45 H 9.029039 2.735622 11.396916 2.167917 9.443287 46 H 7.407758 4.055268 8.918985 2.150473 7.064062 47 H 10.753267 5.077791 13.250789 3.414148 10.783801 48 H 9.451931 5.912819 11.208955 3.415002 8.790843 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831093 6.161163 8.101642 7.543416 8.420619 33 H 5.753382 4.996307 6.856490 6.232641 7.070300 34 H 7.117422 6.552992 8.336077 7.858283 8.671096 35 H 6.285638 4.731361 7.230712 5.922894 7.081778 36 H 7.731032 6.403142 8.795894 7.649507 8.767229 37 H 6.553283 5.577705 7.656590 6.836524 7.786939 38 H 6.978592 5.312966 7.832434 6.386027 7.580444 39 H 8.873571 7.092410 9.763123 8.169974 9.456326 40 H 11.188945 10.286178 12.429107 11.619807 12.634212 41 H 11.280970 9.559379 12.219597 10.642995 11.935768 42 H 9.202470 8.555317 10.313722 9.738808 10.565136 43 H 2.923119 4.331285 4.262451 5.333447 5.311676 44 H 9.619146 8.170800 10.320271 8.979257 10.031784 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878637 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388464 3.254113 0.000000 34 H 10.032158 2.624877 1.777956 0.000000 35 H 8.326755 3.063759 4.292571 4.775864 0.000000 36 H 10.050947 2.499862 4.737024 4.549366 1.775348 37 H 9.100903 2.477808 4.869333 4.902254 1.773625 38 H 8.746971 4.050810 2.622736 3.475657 3.514516 39 H 10.606929 4.337826 4.556491 4.591402 3.577350 40 H 13.994362 4.506904 6.160136 4.655485 6.452812 41 H 13.083753 5.824358 6.625313 6.122600 5.582454 42 H 11.832870 4.954399 3.585673 2.555283 6.887872 43 H 6.648887 5.159656 4.729055 5.470121 5.943551 44 H 11.002255 7.017002 4.781237 5.205413 7.182501 45 H 4.589102 6.864600 5.939167 7.127657 6.753654 46 H 4.603572 5.596182 4.531127 6.060477 3.866417 47 H 2.682163 8.978483 7.733216 9.167182 8.252313 48 H 2.681942 8.070495 6.731902 8.385245 6.132821 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017898 4.842628 0.000000 39 H 3.204863 4.743394 2.432498 0.000000 40 H 4.946901 6.149111 6.084098 4.957009 0.000000 41 H 4.553044 6.318487 4.793077 2.499082 4.304681 42 H 6.468375 7.230135 4.530913 5.380123 4.748303 43 H 6.824788 5.582179 6.726579 8.406957 9.393124 44 H 7.344238 8.397216 3.696230 4.729299 7.238568 45 H 8.043288 6.772215 7.496578 9.374217 11.223480 46 H 5.570050 4.956530 4.420821 6.082778 9.537903 47 H 9.782835 8.574472 8.855669 10.817130 13.327634 48 H 7.892391 7.243062 6.477534 8.146200 11.963303 41 42 43 44 45 41 H 0.000000 42 H 6.270297 0.000000 43 H 10.538360 7.691125 0.000000 44 H 5.901009 4.174065 9.359465 0.000000 45 H 11.715434 9.233460 2.257624 10.081362 0.000000 46 H 8.546941 8.024634 4.805784 7.450172 4.302904 47 H 13.267623 11.113186 4.708525 11.232328 2.452907 48 H 10.589107 10.151320 6.355252 8.959060 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620749 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2351673366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2261 2164. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000534 -0.000003350 -0.000002345 2 9 0.000000443 -0.000002837 -0.000000895 3 9 -0.000000044 0.000000838 -0.000000200 4 8 -0.000000265 0.000001611 0.000000725 5 7 0.000000140 -0.000001404 0.000002951 6 7 0.000000158 -0.000000131 -0.000001310 7 7 -0.000000672 0.000000219 0.000004355 8 7 -0.000000458 -0.000001288 0.000005522 9 7 -0.000000440 0.000003447 0.000000009 10 6 -0.000000064 -0.000000017 0.000000097 11 6 0.000000395 -0.000000559 -0.000001770 12 6 0.000000005 -0.000001527 0.000001409 13 6 0.000000093 0.000000148 0.000000123 14 6 0.000000207 0.000001134 -0.000003066 15 6 0.000000457 -0.000001076 -0.000001899 16 6 0.000000190 -0.000001251 -0.000000285 17 6 -0.000000243 0.000001856 0.000000320 18 6 0.000000290 -0.000000979 -0.000001925 19 6 0.000000199 -0.000001042 -0.000000557 20 6 -0.000000343 0.000002065 0.000000258 21 6 -0.000000194 -0.000002274 0.000004165 22 6 0.000000648 -0.000002741 -0.000002167 23 6 -0.000000133 0.000000562 -0.000000046 24 6 0.000000117 -0.000000089 -0.000001277 25 6 -0.000000650 -0.000000014 0.000005708 26 6 0.000000182 -0.000000922 -0.000001561 27 6 -0.000000145 0.000001643 -0.000000604 28 6 0.000000134 -0.000000003 -0.000001160 29 6 -0.000000352 0.000002593 -0.000000446 30 6 -0.000000140 0.000001736 -0.000000576 31 6 -0.000000241 0.000002732 -0.000000306 32 1 0.000000443 -0.000001599 -0.000002289 33 1 0.000000022 -0.000001667 0.000001520 34 1 0.000000238 -0.000002861 0.000001002 35 1 0.000000016 0.000002215 -0.000002698 36 1 0.000000139 0.000001500 -0.000003209 37 1 0.000000413 0.000000701 -0.000004475 38 1 -0.000000445 0.000001619 0.000001915 39 1 -0.000000446 0.000002950 0.000000653 40 1 0.000000378 -0.000002170 -0.000000857 41 1 -0.000000467 0.000003347 0.000000581 42 1 -0.000000044 -0.000003665 0.000003974 43 1 0.000000745 -0.000003824 -0.000002211 44 1 -0.000000880 0.000001041 0.000006677 45 1 0.000000533 -0.000002300 -0.000001912 46 1 -0.000000216 0.000002336 -0.000000585 47 1 0.000000242 -0.000000686 -0.000001334 48 1 -0.000000480 0.000003981 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006677 RMS 0.000001811 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 0.000000049 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 19 20 21 40 DE= 1.23D-11 DEPred=-9.57D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00238 0.00297 0.00327 0.00526 Eigenvalues --- 0.00706 0.00964 0.01393 0.01408 0.01472 Eigenvalues --- 0.01732 0.01746 0.01889 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02402 Eigenvalues --- 0.02445 0.02574 0.02916 0.03758 0.04319 Eigenvalues --- 0.04787 0.04912 0.05317 0.05506 0.05619 Eigenvalues --- 0.05624 0.05797 0.05850 0.06357 0.07094 Eigenvalues --- 0.07936 0.08323 0.08337 0.09409 0.12670 Eigenvalues --- 0.14152 0.15026 0.15681 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16022 Eigenvalues --- 0.16025 0.16065 0.16135 0.16360 0.17052 Eigenvalues --- 0.17861 0.18855 0.19545 0.20070 0.21979 Eigenvalues --- 0.22434 0.22752 0.23052 0.23953 0.24011 Eigenvalues --- 0.24195 0.24333 0.24842 0.24957 0.24997 Eigenvalues --- 0.25099 0.25578 0.25784 0.26094 0.26285 Eigenvalues --- 0.27274 0.27903 0.28517 0.28821 0.30392 Eigenvalues --- 0.31198 0.31807 0.33181 0.34259 0.34430 Eigenvalues --- 0.34539 0.34647 0.34700 0.34838 0.35108 Eigenvalues --- 0.35328 0.35435 0.35465 0.35535 0.35621 Eigenvalues --- 0.35655 0.35671 0.35733 0.35942 0.36123 Eigenvalues --- 0.36290 0.40728 0.41131 0.41317 0.41463 Eigenvalues --- 0.42013 0.42748 0.43803 0.44299 0.45182 Eigenvalues --- 0.45700 0.46185 0.46311 0.46919 0.47124 Eigenvalues --- 0.47179 0.48080 0.48864 0.49352 0.50634 Eigenvalues --- 0.51190 0.53148 0.53726 0.54830 0.59356 Eigenvalues --- 0.62568 0.63387 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.80620508D-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: 0.30922 0.69078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 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-0.00000 0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 -0.00001 0.00000 -0.00001 0.00600 D103 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D104 -3.13611 -0.00000 -0.00001 -0.00000 -0.00001 -3.13612 D105 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D106 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 -0.00000 0.00000 0.00000 0.00001 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.955376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779811 2.571935 2 9 0 -3.577692 -1.139202 1.743117 3 9 0 -7.049521 -1.127857 -1.420453 4 8 0 -0.882470 0.274154 -1.279914 5 7 0 -2.122118 2.064591 0.712157 6 7 0 1.551498 -1.020743 0.240377 7 7 0 -1.799238 2.770885 -0.407754 8 7 0 -3.447456 3.818509 0.734392 9 7 0 8.667860 0.997781 -1.656620 10 6 0 -1.573646 -0.217560 -0.146184 11 6 0 -0.893208 -1.575615 0.259521 12 6 0 -1.443056 0.809675 1.014513 13 6 0 -3.058495 -0.466917 -0.481489 14 6 0 -0.817701 -2.546690 -0.933202 15 6 0 0.479823 -1.401660 0.870029 16 6 0 -3.987531 -0.910853 0.464964 17 6 0 -3.547705 -0.259436 -1.777331 18 6 0 2.665979 -0.992371 1.062385 19 6 0 -5.327033 -1.140546 0.184229 20 6 0 -4.884658 -0.475835 -2.111444 21 6 0 -3.105011 2.705787 1.373422 22 6 0 2.426221 -1.373321 2.361539 23 6 0 -5.752036 -0.912986 -1.119037 24 6 0 3.961030 -0.571659 0.497265 25 6 0 -2.625287 3.807667 -0.347728 26 6 0 5.140659 -0.577566 1.264733 27 6 0 4.032651 -0.150454 -0.843002 28 6 0 6.350614 -0.175575 0.717260 29 6 0 5.237872 0.253507 -1.401950 30 6 0 6.408401 0.244299 -0.624107 31 6 0 7.654298 0.659656 -1.193576 32 1 0 -1.532783 -2.017348 1.027975 33 1 0 -0.384589 1.023914 1.175017 34 1 0 -1.874199 0.421609 1.936212 35 1 0 -0.168684 -2.145079 -1.712379 36 1 0 -1.810730 -2.717981 -1.355546 37 1 0 -0.414598 -3.508380 -0.604821 38 1 0 -1.072615 1.231529 -1.347336 39 1 0 -2.850944 0.073837 -2.536594 40 1 0 -6.007276 -1.482866 0.954277 41 1 0 -5.250599 -0.311714 -3.118329 42 1 0 -3.526818 2.336765 2.297457 43 1 0 3.115724 -1.435896 3.190227 44 1 0 -2.626782 4.576573 -1.107835 45 1 0 5.120123 -0.901468 2.299374 46 1 0 3.127971 -0.143604 -1.438534 47 1 0 7.252035 -0.185698 1.319899 48 1 0 5.279116 0.576767 -2.436335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665516 4.289583 6.325971 0.000000 5 N 5.154516 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760557 3.148372 4.820510 7 N 6.013202 4.803949 6.617493 2.799070 1.362829 8 N 7.242638 5.060968 6.487277 4.816537 2.198464 9 N 9.384216 12.887143 15.862225 9.585110 11.098324 10 C 3.910796 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047368 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763262 3.692012 18 C 2.552560 6.282386 10.028648 4.436433 5.691533 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155891 4.696607 21 C 6.043825 3.891535 6.169418 4.229978 1.347027 22 C 1.723894 6.040217 10.205557 5.188621 5.935241 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662022 11.190140 5.228122 6.633301 25 C 7.157721 5.454377 6.714461 4.048716 2.101155 26 C 4.723088 8.749511 12.494540 6.593841 7.748178 27 C 4.999936 8.098330 11.140166 4.952736 6.723549 28 C 6.100935 10.027573 13.602951 7.517212 8.763878 29 C 6.319800 9.462836 12.364810 6.121593 7.868858 30 C 6.794755 10.355669 13.551112 7.320367 8.824331 31 C 8.222136 11.748092 14.813811 8.545904 10.059024 32 H 2.777836 2.337567 6.100852 3.316661 4.136337 33 H 3.336461 3.898425 7.469130 2.614710 2.077559 34 H 3.494503 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957174 6.961744 2.559142 5.235991 36 H 4.789106 3.900821 5.475184 3.133730 5.219708 37 H 3.803852 4.596844 7.096080 3.870687 5.975622 38 H 5.272831 4.631056 6.426154 0.978400 2.457023 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968349 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520260 6.183518 4.903521 2.135518 43 H 2.455652 6.854486 11.166265 6.236344 6.769728 44 H 8.089690 6.457728 7.224878 4.645756 3.142787 45 H 4.451947 8.718826 12.727474 7.086925 7.985412 46 H 4.934414 7.488660 10.224990 4.035259 6.088105 47 H 6.797116 10.879857 14.592180 8.552232 9.659601 48 H 7.142876 9.942606 12.487315 6.276465 8.179540 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975095 2.262440 0.000000 9 N 7.636467 10.689421 12.667057 0.000000 10 C 3.249778 3.008341 4.536125 10.423383 0.000000 11 C 2.506958 4.489790 5.987175 10.085038 1.572229 12 C 3.594032 2.448685 3.626179 10.459491 1.555469 13 C 4.698920 3.474842 4.471525 11.875760 1.542525 14 C 3.052689 5.432874 7.086060 10.151969 2.572100 15 C 1.300018 4.923107 6.533918 8.898608 2.579053 16 C 5.544670 4.370979 4.767718 12.973161 2.584762 17 C 5.536479 3.757090 4.790453 12.280683 2.561114 18 C 1.385124 6.021758 7.786285 6.883042 4.476091 19 C 6.879804 5.300479 5.331765 14.276491 3.879303 20 C 6.874016 4.792031 5.348432 13.639983 3.858983 21 C 6.070741 2.209495 1.328074 12.275949 3.633213 22 C 2.321374 6.534366 8.006422 7.792675 4.860390 23 C 7.429753 5.449903 5.579725 14.555873 4.346148 24 C 2.464449 6.721038 8.614840 5.408938 5.583194 25 C 6.411314 1.326980 1.359066 11.710843 4.165216 26 C 3.758695 7.884892 9.662425 4.843259 6.870385 27 C 2.843805 6.537170 8.613526 4.844129 5.649834 28 C 4.896248 8.738843 10.580888 3.518764 7.971273 29 C 4.232056 7.539665 9.628506 3.519036 6.942307 30 C 5.092854 8.590447 10.571585 2.595953 8.009669 31 C 6.490310 9.718239 11.702323 1.164493 9.328531 32 H 3.335615 5.005946 6.148934 10.970468 2.149315 33 H 2.966919 2.749237 4.169540 9.485024 2.168106 34 H 4.085540 3.319472 3.931722 11.152373 2.198918 35 H 2.834857 5.341110 7.231972 9.378976 2.853457 36 H 4.090497 5.570107 7.054957 11.121977 2.787628 37 H 3.281499 6.433136 8.042078 10.193272 3.518982 38 H 3.805198 1.944328 4.082392 9.748187 1.947732 39 H 5.318945 3.593343 5.007768 11.589256 2.725888 40 H 7.606463 6.136539 5.891147 15.110592 4.740157 41 H 7.619196 5.362977 5.929041 14.056133 4.728900 42 H 6.426020 3.239006 2.155235 12.889444 4.038668 43 H 3.364635 7.402657 8.758723 7.761502 5.882701 44 H 7.113765 2.106051 2.154522 11.860770 5.001758 45 H 4.121744 8.288081 9.906097 5.643002 7.159261 46 H 2.464422 5.816712 7.978482 5.660450 4.876560 47 H 5.861637 9.677382 11.439214 3.502120 8.946679 48 H 4.859213 7.683254 9.834401 3.502684 7.268844 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831273 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305148 2.232442 19 C 4.455756 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823771 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642332 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201075 6.559821 24 C 4.962668 5.601765 7.088206 5.365002 3.598146 25 C 5.687581 3.498761 4.298562 6.632345 6.185607 26 C 6.197912 6.732930 8.383774 6.649092 4.749560 27 C 5.245067 5.861362 7.107403 5.410730 4.137943 28 C 7.392064 7.861321 9.489637 7.728581 5.999401 29 C 6.610319 7.126248 8.378303 6.688108 5.526345 30 C 7.576700 8.040528 9.494645 7.752529 6.331639 31 C 8.953647 9.362693 10.795377 9.062186 7.744714 32 H 1.093025 2.828479 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776302 39 H 3.791000 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623699 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975236 6.451713 5.662733 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536388 4.482755 5.100537 7.351473 7.021554 45 H 6.385579 6.903201 8.649383 6.958021 4.881148 46 H 4.593901 5.274511 6.268398 4.647419 3.731601 47 H 8.330742 8.757205 10.470488 8.704676 6.895202 48 H 7.070924 7.559774 8.627076 7.013313 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349226 6.861300 4.598460 5.043228 22 C 6.704259 7.352467 1.374921 8.056538 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851902 1.474286 9.310733 9.222838 25 C 4.978012 4.408622 7.281915 5.662793 5.154012 26 C 9.169218 9.211027 2.517350 10.538360 10.579031 27 C 8.161636 7.638497 2.491409 9.467797 9.012947 28 C 10.367330 10.208170 3.789829 11.729567 11.589783 29 C 9.484153 8.808540 3.773566 10.773884 10.173541 30 C 10.516456 10.035323 4.287113 11.844476 11.413323 31 C 11.863787 11.254793 5.718557 13.177786 12.623678 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658423 5.485827 5.770675 34 H 2.899344 4.129751 4.834887 4.175145 5.123650 35 H 4.565932 3.870097 4.130783 5.587019 5.018569 36 H 3.364288 3.039643 5.372620 4.150132 3.879128 37 H 4.545045 4.663343 4.312752 5.510105 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757300 4.831624 7.138577 4.449516 5.403041 43 H 7.626202 8.394163 2.219616 8.966795 9.645493 44 H 5.868320 4.968230 7.983503 6.453390 5.624239 45 H 9.290560 9.600154 2.749769 10.661804 10.942217 46 H 7.405561 6.685270 2.681126 8.666853 8.047695 47 H 11.295336 11.235331 4.663577 12.666272 12.615768 48 H 9.823507 8.890797 4.640229 11.059246 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129777 8.900011 0.000000 24 C 7.838255 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714547 7.954375 0.000000 26 C 8.875996 3.033873 11.155522 1.407326 9.063125 27 C 8.001054 3.787493 9.818235 1.406719 7.761453 28 C 9.906647 4.420307 12.263356 2.432158 9.877613 29 C 9.127983 4.971499 11.055262 2.432744 8.693257 30 C 10.027664 5.233406 12.225404 2.812985 9.715014 31 C 11.248950 6.641132 13.498465 4.244445 10.784031 32 H 4.989914 4.226923 4.861211 5.705581 6.084154 33 H 3.204490 3.880106 6.150101 4.678633 3.884425 34 H 2.655014 4.679347 5.114030 6.091556 4.152819 35 H 6.455624 4.891416 5.748385 4.940922 6.582732 36 H 6.208034 5.794530 4.341410 6.430616 6.653066 37 H 7.054618 4.629040 5.957242 5.383776 7.647077 38 H 3.702241 5.725631 5.152480 5.656114 3.169621 39 H 4.720162 7.344007 3.376333 7.484915 4.333999 40 H 5.113085 8.550804 2.165304 10.020293 6.412707 41 H 5.821055 9.491550 2.147122 9.899202 5.615852 42 H 1.080712 7.014807 5.213914 8.232101 3.158055 43 H 7.691025 1.079840 9.873214 2.951863 8.542323 44 H 3.144070 8.542285 6.316850 8.513513 1.081194 45 H 9.028981 2.735620 11.396908 2.167918 9.443224 46 H 7.407846 4.055269 8.918999 2.150473 7.064162 47 H 10.753230 5.077790 13.250782 3.414148 10.783759 48 H 9.452013 5.912821 11.208967 3.415002 8.790937 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753361 4.996354 6.856478 6.232685 7.070316 34 H 7.117407 6.553027 8.336068 7.858317 8.671109 35 H 6.285652 4.731338 7.230722 5.922873 7.081773 36 H 7.731045 6.403124 8.795902 7.649489 8.767224 37 H 6.553303 5.577671 7.656604 6.836492 7.786930 38 H 6.978575 5.313000 7.832422 6.386060 7.580454 39 H 8.873564 7.092421 9.763117 8.169984 9.456327 40 H 11.188941 10.286188 12.429104 11.619817 12.634216 41 H 11.280964 9.559385 12.219592 10.643000 11.935769 42 H 9.202446 8.555367 10.313707 9.738859 10.565156 43 H 2.923118 4.331287 4.262451 5.333449 5.311678 44 H 9.619115 8.170861 10.320249 8.979321 10.031806 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388482 3.254112 0.000000 34 H 10.032174 2.624876 1.777956 0.000000 35 H 8.326749 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477808 4.869334 4.902254 1.773625 38 H 8.746982 4.050810 2.622736 3.475657 3.514517 39 H 10.606931 4.337828 4.556490 4.591402 3.577351 40 H 13.994366 4.506904 6.160136 4.655485 6.452808 41 H 13.083754 5.824360 6.625313 6.122599 5.582453 42 H 11.832894 4.954398 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729052 5.470120 5.943553 44 H 11.002282 7.017002 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939119 7.127620 6.753681 46 H 4.603572 5.596178 4.531205 6.060535 3.866371 47 H 2.682163 8.978485 7.733188 9.167160 8.252331 48 H 2.681942 8.070492 6.731965 8.385294 6.132787 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842629 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946897 6.149109 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468372 7.230134 4.530913 5.380120 4.748303 43 H 6.824789 5.582182 6.726575 8.406955 9.393125 44 H 7.344238 8.397217 3.696230 4.729295 7.238567 45 H 8.043313 6.772257 7.496544 9.374205 11.223471 46 H 5.570015 4.956469 4.420885 6.082798 9.537919 47 H 9.782851 8.574499 8.855647 10.817120 13.327628 48 H 7.892362 7.243013 6.477585 8.146217 11.963318 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538359 7.691123 0.000000 44 H 5.901004 4.174065 9.359460 0.000000 45 H 11.715425 9.233404 2.257620 10.081297 0.000000 46 H 8.546953 8.024716 4.805787 7.450276 4.302904 47 H 13.267615 11.113151 4.708524 11.232282 2.452906 48 H 10.589117 10.151396 6.355256 8.959162 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349143418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000688 -0.000003310 -0.000002379 2 9 0.000000457 -0.000002864 -0.000000775 3 9 -0.000000080 0.000000823 -0.000000199 4 8 -0.000000257 0.000001592 0.000000668 5 7 -0.000000159 -0.000001258 0.000003167 6 7 0.000000221 -0.000000072 -0.000001513 7 7 -0.000000533 0.000000251 0.000004186 8 7 -0.000000463 -0.000001465 0.000005740 9 7 -0.000000423 0.000003469 0.000000001 10 6 -0.000000041 -0.000000042 0.000000049 11 6 0.000000303 -0.000000532 -0.000001823 12 6 0.000000023 -0.000001549 0.000001431 13 6 -0.000000009 0.000000162 0.000000027 14 6 0.000000195 0.000001108 -0.000003087 15 6 0.000000288 -0.000001124 -0.000001769 16 6 0.000000225 -0.000001208 -0.000000449 17 6 -0.000000282 0.000001814 0.000000373 18 6 0.000000339 -0.000001059 -0.000001592 19 6 0.000000166 -0.000001055 -0.000000514 20 6 -0.000000275 0.000002062 0.000000319 21 6 -0.000000162 -0.000002349 0.000004227 22 6 0.000000584 -0.000002764 -0.000002146 23 6 -0.000000054 0.000000616 -0.000000142 24 6 0.000000136 -0.000000094 -0.000001305 25 6 -0.000000611 0.000000035 0.000005568 26 6 0.000000279 -0.000000936 -0.000001520 27 6 -0.000000108 0.000001703 -0.000000720 28 6 0.000000144 -0.000000017 -0.000001235 29 6 -0.000000267 0.000002624 -0.000000391 30 6 -0.000000153 0.000001742 -0.000000595 31 6 -0.000000345 0.000002689 -0.000000258 32 1 0.000000452 -0.000001607 -0.000002288 33 1 0.000000041 -0.000001647 0.000001534 34 1 0.000000241 -0.000002869 0.000001013 35 1 0.000000028 0.000002233 -0.000002705 36 1 0.000000155 0.000001509 -0.000003192 37 1 0.000000412 0.000000712 -0.000004465 38 1 -0.000000427 0.000001594 0.000001931 39 1 -0.000000458 0.000002925 0.000000697 40 1 0.000000365 -0.000002175 -0.000000836 41 1 -0.000000476 0.000003340 0.000000596 42 1 0.000000013 -0.000003597 0.000003837 43 1 0.000000729 -0.000003793 -0.000002300 44 1 -0.000000880 0.000001061 0.000006650 45 1 0.000000494 -0.000002329 -0.000001909 46 1 -0.000000239 0.000002358 -0.000000591 47 1 0.000000227 -0.000000705 -0.000001335 48 1 -0.000000502 0.000003995 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006650 RMS 0.000001810 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 0.000000016 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 19 20 21 41 DE= 2.32D-11 DEPred=-1.96D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00051 0.00235 0.00273 0.00328 0.00522 Eigenvalues --- 0.00709 0.00963 0.01392 0.01419 0.01475 Eigenvalues --- 0.01733 0.01751 0.01893 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02401 Eigenvalues --- 0.02445 0.02571 0.02925 0.03762 0.04272 Eigenvalues --- 0.04791 0.04908 0.05316 0.05504 0.05593 Eigenvalues --- 0.05620 0.05784 0.05865 0.06365 0.07090 Eigenvalues --- 0.07958 0.08325 0.08340 0.09406 0.12621 Eigenvalues --- 0.14162 0.14957 0.15612 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16022 Eigenvalues --- 0.16026 0.16063 0.16132 0.16351 0.17077 Eigenvalues --- 0.17847 0.18866 0.19494 0.20059 0.21976 Eigenvalues --- 0.22432 0.22748 0.22971 0.23916 0.23990 Eigenvalues --- 0.24212 0.24329 0.24839 0.24943 0.24994 Eigenvalues --- 0.25097 0.25575 0.25781 0.26094 0.26296 Eigenvalues --- 0.27236 0.27956 0.28549 0.28844 0.30309 Eigenvalues --- 0.31226 0.31790 0.33506 0.34247 0.34430 Eigenvalues --- 0.34541 0.34668 0.34699 0.34835 0.35115 Eigenvalues --- 0.35349 0.35436 0.35460 0.35536 0.35620 Eigenvalues --- 0.35660 0.35665 0.35752 0.35927 0.36114 Eigenvalues --- 0.36426 0.40695 0.41063 0.41323 0.41453 Eigenvalues --- 0.42018 0.42776 0.43839 0.44289 0.45202 Eigenvalues --- 0.45686 0.46172 0.46307 0.46934 0.47122 Eigenvalues --- 0.47193 0.48084 0.48845 0.49435 0.50575 Eigenvalues --- 0.51208 0.53124 0.53714 0.54829 0.59392 Eigenvalues --- 0.62686 0.63473 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.26341554D-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: 0.68874 0.31126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 -0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 -0.00000 0.00000 0.00000 2.07733 A47 2.20737 0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 -0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 -0.00000 0.00000 -0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 0.00000 2.10398 A59 2.25214 -0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 -0.00000 0.00000 -0.00000 0.00000 2.06935 A66 2.00296 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 -0.00000 0.00000 -0.00000 2.11159 A73 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 0.00000 -0.00000 0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 -0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 0.00000 0.00000 -0.00000 0.00000 2.08918 A82 2.09636 -0.00000 -0.00000 0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 -0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 -0.00000 0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 -0.00000 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-3.14068 D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.652119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779798 2.571941 2 9 0 -3.577694 -1.139202 1.743116 3 9 0 -7.049517 -1.127865 -1.420461 4 8 0 -0.882468 0.274159 -1.279910 5 7 0 -2.122124 2.064593 0.712158 6 7 0 1.551500 -1.020740 0.240379 7 7 0 -1.799243 2.770888 -0.407752 8 7 0 -3.447469 3.818506 0.734387 9 7 0 8.667863 0.997769 -1.656626 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259526 12 6 0 -1.443060 0.809678 1.014516 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817699 -2.546688 -0.933196 15 6 0 0.479824 -1.401654 0.870033 16 6 0 -3.987531 -0.910854 0.464963 17 6 0 -3.547701 -0.259437 -1.777332 18 6 0 2.665980 -0.992367 1.062387 19 6 0 -5.327032 -1.140550 0.184225 20 6 0 -4.884653 -0.475838 -2.111448 21 6 0 -3.105022 2.705785 1.373419 22 6 0 2.426222 -1.373311 2.361543 23 6 0 -5.752033 -0.912991 -1.119042 24 6 0 3.961032 -0.571659 0.497265 25 6 0 -2.625296 3.807667 -0.347729 26 6 0 5.140665 -0.577584 1.264726 27 6 0 4.032649 -0.150439 -0.842998 28 6 0 6.350621 -0.175596 0.717252 29 6 0 5.237871 0.253518 -1.401948 30 6 0 6.408404 0.244293 -0.624110 31 6 0 7.654301 0.659647 -1.193581 32 1 0 -1.532781 -2.017344 1.027980 33 1 0 -0.384594 1.023919 1.175021 34 1 0 -1.874204 0.421612 1.936214 35 1 0 -0.168682 -2.145077 -1.712374 36 1 0 -1.810728 -2.717981 -1.355539 37 1 0 -0.414594 -3.508376 -0.604814 38 1 0 -1.072615 1.231533 -1.347332 39 1 0 -2.850940 0.073838 -2.536594 40 1 0 -6.007275 -1.482872 0.954272 41 1 0 -5.250593 -0.311718 -3.118333 42 1 0 -3.526831 2.336762 2.297452 43 1 0 3.115725 -1.435881 3.190231 44 1 0 -2.626791 4.576572 -1.107836 45 1 0 5.120131 -0.901499 2.299364 46 1 0 3.127966 -0.143576 -1.438525 47 1 0 7.252045 -0.185733 1.319886 48 1 0 5.279112 0.576790 -2.436329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013199 4.803949 6.617494 2.799070 1.362829 8 N 7.242636 5.060965 6.487272 4.816536 2.198464 9 N 9.384216 12.887147 15.862223 9.585111 11.098336 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742053 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552559 6.282390 10.028648 4.436432 5.691538 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043824 3.891532 6.169414 4.229977 1.347027 22 C 1.723894 6.040221 10.205558 5.188619 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190139 5.228121 6.633309 25 C 7.157718 5.454375 6.714458 4.048715 2.101155 26 C 4.723088 8.749517 12.494542 6.593844 7.748195 27 C 4.999936 8.098330 11.140163 4.952732 6.723549 28 C 6.100935 10.027580 13.602952 7.517214 8.763896 29 C 6.319800 9.462836 12.364807 6.121590 7.868860 30 C 6.794755 10.355673 13.551111 7.320367 8.824341 31 C 8.222136 11.748096 14.813809 8.545905 10.059036 32 H 2.777836 2.337567 6.100853 3.316662 4.136336 33 H 3.336457 3.898424 7.469129 2.614710 2.077559 34 H 3.494502 2.318470 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961739 2.559144 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803855 4.596842 7.096077 3.870689 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520256 6.183513 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236341 6.769729 44 H 8.089687 6.457726 7.224876 4.645755 3.142787 45 H 4.451947 8.718835 12.727477 7.086930 7.985436 46 H 4.934413 7.488657 10.224984 4.035250 6.088094 47 H 6.797116 10.879865 14.592182 8.552236 9.659624 48 H 7.142876 9.942605 12.487310 6.276460 8.179536 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689432 12.667074 0.000000 10 C 3.249780 3.008342 4.536124 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594037 2.448685 3.626179 10.459500 1.555469 13 C 4.698920 3.474842 4.471522 11.875761 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767714 12.973163 2.584762 17 C 5.536479 3.757090 4.790449 12.280682 2.561114 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879804 5.300479 5.331761 14.276492 3.879303 20 C 6.874015 4.792031 5.348427 13.639981 3.858983 21 C 6.070746 2.209495 1.328074 12.275965 3.633212 22 C 2.321374 6.534365 8.006425 7.792675 4.860390 23 C 7.429753 5.449903 5.579721 14.555872 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710858 4.165215 26 C 3.758694 7.884908 9.662448 4.843259 6.870390 27 C 2.843806 6.537167 8.613526 4.844129 5.649832 28 C 4.896247 8.738860 10.580912 3.518764 7.971278 29 C 4.232056 7.539665 9.628509 3.519036 6.942307 30 C 5.092854 8.590457 10.571600 2.595953 8.009671 31 C 6.490310 9.718249 11.702340 1.164493 9.328534 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966925 2.749236 4.169541 9.485035 2.168106 34 H 4.085546 3.319472 3.931722 11.152383 2.198918 35 H 2.834856 5.341112 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054954 11.121974 2.787628 37 H 3.281496 6.433136 8.042076 10.193266 3.518982 38 H 3.805199 1.944328 4.082391 9.748191 1.947732 39 H 5.318943 3.593343 5.007764 11.589254 2.725888 40 H 7.606464 6.136539 5.891143 15.110594 4.740157 41 H 7.619195 5.362977 5.929035 14.056129 4.728900 42 H 6.426026 3.239006 2.155235 12.889461 4.038666 43 H 3.364635 7.402655 8.758725 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860785 5.001757 45 H 4.121743 8.288102 9.906128 5.643002 7.159268 46 H 2.464423 5.816699 7.978470 5.660450 4.876554 47 H 5.861636 9.677404 11.439245 3.502120 8.946685 48 H 4.859214 7.683248 9.834397 3.502684 7.268841 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601772 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732944 8.383777 6.649085 4.749559 27 C 5.245067 5.861362 7.107401 5.410731 4.137943 28 C 7.392063 7.861335 9.489641 7.728574 5.999401 29 C 6.610319 7.126250 8.378301 6.688109 5.526346 30 C 7.576700 8.040537 9.494646 7.752526 6.331639 31 C 8.953647 9.362702 10.795378 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975232 6.451711 5.662735 43 H 4.967907 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385578 6.903219 8.649388 6.958011 4.881147 46 H 4.593902 5.274503 6.268393 4.647426 3.731602 47 H 8.330741 8.757222 10.470493 8.704668 6.895201 48 H 7.070925 7.559772 8.627073 7.013317 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349223 6.861307 4.598457 5.043224 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222836 25 C 4.978010 4.408620 7.281920 5.662791 5.154009 26 C 9.169223 9.211029 2.517350 10.538363 10.579032 27 C 8.161634 7.638493 2.491409 9.467795 9.012942 28 C 10.367335 10.208171 3.789829 11.729571 11.589783 29 C 9.484152 8.808536 3.773565 10.773882 10.173536 30 C 10.516458 10.035322 4.287112 11.844477 11.413321 31 C 11.863789 11.254792 5.718557 13.177787 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565929 3.870094 4.130781 5.587015 5.018565 36 H 3.364284 3.039642 5.372618 4.150128 3.879126 37 H 4.545044 4.663343 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831620 7.138585 4.449511 5.403036 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868318 4.968228 7.983507 6.453388 5.624236 45 H 9.290566 9.600157 2.749768 10.661809 10.942219 46 H 7.405557 6.685264 2.681126 8.666849 8.047689 47 H 11.295342 11.235333 4.663577 12.666277 12.615770 48 H 9.823504 8.890792 4.640229 11.059242 10.223292 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714544 7.954384 0.000000 26 C 8.876017 3.033873 11.155524 1.407326 9.063145 27 C 8.001054 3.787493 9.818232 1.406719 7.761451 28 C 9.906669 4.420307 12.263358 2.432158 9.877634 29 C 9.127986 4.971499 11.055259 2.432743 8.693259 30 C 10.027678 5.233405 12.225403 2.812985 9.715027 31 C 11.248965 6.641132 13.498464 4.244445 10.784045 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880107 6.150101 4.678642 3.884426 34 H 2.655014 4.679350 5.114031 6.091563 4.152819 35 H 6.455623 4.891416 5.748381 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430613 6.653065 37 H 7.054616 4.629040 5.957240 5.383771 7.647077 38 H 3.702240 5.725629 5.152480 5.656116 3.169620 39 H 4.720159 7.344006 3.376333 7.484913 4.333996 40 H 5.113082 8.550807 2.165304 10.020295 6.412705 41 H 5.821051 9.491549 2.147122 9.899199 5.615849 42 H 1.080712 7.014812 5.213909 8.232113 3.158055 43 H 7.691028 1.079840 9.873215 2.951862 8.542323 44 H 3.144070 8.542285 6.316848 8.513521 1.081194 45 H 9.029010 2.735621 11.396911 2.167918 9.443251 46 H 7.407836 4.055269 8.918994 2.150473 7.064148 47 H 10.753259 5.077790 13.250785 3.414148 10.783786 48 H 9.452010 5.912820 11.208962 3.415002 8.790931 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101642 7.543414 8.420619 33 H 5.753377 4.996354 6.856494 6.232688 7.070326 34 H 7.117421 6.553028 8.336082 7.858320 8.671118 35 H 6.285645 4.731340 7.230716 5.922874 7.081770 36 H 7.731038 6.403126 8.795896 7.649490 8.767221 37 H 6.553292 5.577674 7.656593 6.836492 7.786925 38 H 6.978582 5.312996 7.832430 6.386058 7.580458 39 H 8.873564 7.092416 9.763117 8.169979 9.456325 40 H 11.188946 10.286187 12.429109 11.619816 12.634218 41 H 11.280964 9.559380 12.219591 10.642995 11.935765 42 H 9.202469 8.555369 10.313730 9.738864 10.565171 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619135 8.170858 10.320270 8.979321 10.031818 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388493 3.254111 0.000000 34 H 10.032183 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746986 4.050810 2.622736 3.475657 3.514519 39 H 10.606929 4.337830 4.556490 4.591402 3.577349 40 H 13.994368 4.506905 6.160136 4.655486 6.452804 41 H 13.083750 5.824362 6.625312 6.122599 5.582449 42 H 11.832910 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002296 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864603 5.939140 7.127639 6.753671 46 H 4.603572 5.596179 4.531197 6.060529 3.866379 47 H 2.682163 8.978484 7.733207 9.167178 8.252322 48 H 2.681942 8.070492 6.731964 8.385293 6.132791 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149106 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468368 7.230132 4.530912 5.380117 4.748298 43 H 6.824789 5.582182 6.726573 8.406954 9.393129 44 H 7.344237 8.397216 3.696229 4.729292 7.238565 45 H 8.043303 6.772241 7.496555 9.374206 11.223478 46 H 5.570021 4.956479 4.420874 6.082790 9.537915 47 H 9.782843 8.574484 8.855657 10.817121 13.327633 48 H 7.892366 7.243018 6.477580 8.146211 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715426 9.233434 2.257621 10.081324 0.000000 46 H 8.546946 8.024708 4.805786 7.450261 4.302904 47 H 13.267615 11.113181 4.708524 11.232310 2.452907 48 H 10.589110 10.151395 6.355254 8.959154 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348940408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2302 2169. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003322 -0.000002349 2 9 0.000000435 -0.000002864 -0.000000803 3 9 -0.000000091 0.000000820 -0.000000203 4 8 -0.000000263 0.000001514 0.000000626 5 7 -0.000000192 -0.000001247 0.000003203 6 7 0.000000120 -0.000000145 -0.000001412 7 7 -0.000000490 0.000000251 0.000004070 8 7 -0.000000423 -0.000001515 0.000005748 9 7 -0.000000383 0.000003478 -0.000000019 10 6 0.000000009 -0.000000085 0.000000103 11 6 0.000000245 -0.000000455 -0.000001791 12 6 0.000000049 -0.000001584 0.000001461 13 6 -0.000000036 0.000000176 0.000000002 14 6 0.000000216 0.000001095 -0.000003120 15 6 0.000000418 -0.000001092 -0.000001908 16 6 0.000000205 -0.000001234 -0.000000401 17 6 -0.000000266 0.000001807 0.000000369 18 6 0.000000286 -0.000000993 -0.000001703 19 6 0.000000183 -0.000001051 -0.000000510 20 6 -0.000000298 0.000002061 0.000000302 21 6 -0.000000210 -0.000002314 0.000004281 22 6 0.000000613 -0.000002823 -0.000002085 23 6 -0.000000052 0.000000625 -0.000000115 24 6 0.000000153 -0.000000097 -0.000001287 25 6 -0.000000641 0.000000063 0.000005640 26 6 0.000000318 -0.000000923 -0.000001499 27 6 -0.000000106 0.000001709 -0.000000792 28 6 0.000000138 -0.000000005 -0.000001242 29 6 -0.000000207 0.000002608 -0.000000359 30 6 -0.000000087 0.000001783 -0.000000657 31 6 -0.000000518 0.000002633 -0.000000181 32 1 0.000000457 -0.000001605 -0.000002306 33 1 0.000000024 -0.000001623 0.000001552 34 1 0.000000247 -0.000002862 0.000000989 35 1 0.000000021 0.000002231 -0.000002694 36 1 0.000000167 0.000001512 -0.000003179 37 1 0.000000405 0.000000730 -0.000004465 38 1 -0.000000419 0.000001619 0.000001939 39 1 -0.000000440 0.000002923 0.000000698 40 1 0.000000370 -0.000002173 -0.000000841 41 1 -0.000000488 0.000003344 0.000000581 42 1 0.000000029 -0.000003583 0.000003805 43 1 0.000000745 -0.000003794 -0.000002278 44 1 -0.000000871 0.000001064 0.000006627 45 1 0.000000510 -0.000002299 -0.000001912 46 1 -0.000000226 0.000002345 -0.000000583 47 1 0.000000217 -0.000000690 -0.000001322 48 1 -0.000000513 0.000003982 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000021 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 19 20 21 42 DE= 2.73D-11 DEPred=-2.65D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00044 0.00239 0.00300 0.00337 0.00529 Eigenvalues --- 0.00707 0.00963 0.01397 0.01407 0.01472 Eigenvalues --- 0.01732 0.01748 0.01891 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02403 Eigenvalues --- 0.02445 0.02580 0.02920 0.03759 0.04338 Eigenvalues --- 0.04785 0.04914 0.05319 0.05506 0.05616 Eigenvalues --- 0.05620 0.05804 0.05867 0.06381 0.07092 Eigenvalues --- 0.07916 0.08323 0.08355 0.09406 0.12672 Eigenvalues --- 0.14145 0.15035 0.15679 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16026 0.16067 0.16131 0.16369 0.17069 Eigenvalues --- 0.17852 0.18880 0.19545 0.20066 0.21982 Eigenvalues --- 0.22434 0.22758 0.23055 0.23961 0.24011 Eigenvalues --- 0.24207 0.24337 0.24841 0.24953 0.24997 Eigenvalues --- 0.25098 0.25574 0.25778 0.26107 0.26316 Eigenvalues --- 0.27324 0.27965 0.28575 0.28859 0.30449 Eigenvalues --- 0.31213 0.31802 0.33018 0.34271 0.34429 Eigenvalues --- 0.34540 0.34645 0.34700 0.34834 0.35117 Eigenvalues --- 0.35343 0.35435 0.35461 0.35535 0.35625 Eigenvalues --- 0.35657 0.35667 0.35724 0.35934 0.36121 Eigenvalues --- 0.36246 0.40682 0.41082 0.41358 0.41552 Eigenvalues --- 0.42018 0.42777 0.43844 0.44274 0.45155 Eigenvalues --- 0.45680 0.46196 0.46310 0.46909 0.47119 Eigenvalues --- 0.47187 0.48090 0.48837 0.49392 0.50665 Eigenvalues --- 0.51214 0.53160 0.53729 0.54847 0.59315 Eigenvalues --- 0.62390 0.63475 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.45104136D-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: 0.43241 0.56759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.101507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779804 2.571938 2 9 0 -3.577693 -1.139203 1.743116 3 9 0 -7.049518 -1.127861 -1.420458 4 8 0 -0.882469 0.274157 -1.279912 5 7 0 -2.122121 2.064592 0.712158 6 7 0 1.551499 -1.020741 0.240378 7 7 0 -1.799241 2.770887 -0.407753 8 7 0 -3.447463 3.818507 0.734390 9 7 0 8.667862 0.997774 -1.656623 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893207 -1.575613 0.259524 12 6 0 -1.443058 0.809677 1.014515 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817700 -2.546688 -0.933199 15 6 0 0.479824 -1.401657 0.870031 16 6 0 -3.987531 -0.910853 0.464963 17 6 0 -3.547703 -0.259436 -1.777332 18 6 0 2.665980 -0.992369 1.062386 19 6 0 -5.327033 -1.140548 0.184227 20 6 0 -4.884655 -0.475836 -2.111446 21 6 0 -3.105017 2.705786 1.373421 22 6 0 2.426222 -1.373316 2.361541 23 6 0 -5.752034 -0.912989 -1.119040 24 6 0 3.961031 -0.571659 0.497265 25 6 0 -2.625293 3.807667 -0.347728 26 6 0 5.140662 -0.577574 1.264730 27 6 0 4.032650 -0.150448 -0.843000 28 6 0 6.350617 -0.175585 0.717257 29 6 0 5.237872 0.253511 -1.401949 30 6 0 6.408402 0.244296 -0.624109 31 6 0 7.654300 0.659651 -1.193579 32 1 0 -1.532782 -2.017346 1.027977 33 1 0 -0.384592 1.023917 1.175019 34 1 0 -1.874202 0.421611 1.936213 35 1 0 -0.168683 -2.145078 -1.712377 36 1 0 -1.810729 -2.717981 -1.355542 37 1 0 -0.414596 -3.508378 -0.604818 38 1 0 -1.072615 1.231531 -1.347334 39 1 0 -2.850941 0.073838 -2.536594 40 1 0 -6.007276 -1.482869 0.954274 41 1 0 -5.250596 -0.311716 -3.118331 42 1 0 -3.526825 2.336763 2.297455 43 1 0 3.115725 -1.435889 3.190229 44 1 0 -2.626788 4.576573 -1.107835 45 1 0 5.120127 -0.901481 2.299369 46 1 0 3.127969 -0.143592 -1.438530 47 1 0 7.252040 -0.185714 1.319893 48 1 0 5.279114 0.576776 -2.436333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154515 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820512 7 N 6.013201 4.803949 6.617493 2.799070 1.362829 8 N 7.242637 5.060966 6.487275 4.816537 2.198464 9 N 9.384216 12.887145 15.862224 9.585111 11.098331 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742054 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436433 5.691536 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043824 3.891533 6.169417 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188620 5.935242 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190140 5.228121 6.633305 25 C 7.157720 5.454376 6.714459 4.048715 2.101155 26 C 4.723088 8.749514 12.494541 6.593842 7.748187 27 C 4.999936 8.098331 11.140164 4.952734 6.723550 28 C 6.100935 10.027577 13.602952 7.517213 8.763887 29 C 6.319800 9.462837 12.364809 6.121592 7.868860 30 C 6.794755 10.355671 13.551111 7.320367 8.824337 31 C 8.222136 11.748094 14.813809 8.545904 10.059031 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336459 3.898425 7.469130 2.614710 2.077559 34 H 3.494502 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957173 6.961741 2.559143 5.235991 36 H 4.789106 3.900819 5.475182 3.133732 5.219708 37 H 3.803854 4.596843 7.096078 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343984 3.879262 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520258 6.183516 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236342 6.769729 44 H 8.089689 6.457727 7.224877 4.645755 3.142787 45 H 4.451947 8.718830 12.727475 7.086927 7.985423 46 H 4.934414 7.488659 10.224987 4.035255 6.088102 47 H 6.797116 10.879861 14.592181 8.552233 9.659612 48 H 7.142876 9.942606 12.487312 6.276463 8.179540 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689427 12.667066 0.000000 10 C 3.249779 3.008341 4.536125 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459496 1.555469 13 C 4.698920 3.474842 4.471523 11.875760 1.542525 14 C 3.052688 5.432874 7.086059 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370978 4.767716 12.973163 2.584762 17 C 5.536479 3.757090 4.790451 12.280682 2.561114 18 C 1.385124 6.021761 7.786289 6.883042 4.476091 19 C 6.879804 5.300479 5.331763 14.276492 3.879303 20 C 6.874015 4.792031 5.348429 13.639982 3.858983 21 C 6.070744 2.209495 1.328074 12.275958 3.633213 22 C 2.321374 6.534366 8.006424 7.792675 4.860390 23 C 7.429753 5.449903 5.579723 14.555872 4.346148 24 C 2.464449 6.721042 8.614846 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710851 4.165216 26 C 3.758694 7.884900 9.662437 4.843259 6.870387 27 C 2.843805 6.537170 8.613528 4.844128 5.649833 28 C 4.896247 8.738852 10.580900 3.518763 7.971276 29 C 4.232056 7.539667 9.628509 3.519036 6.942308 30 C 5.092854 8.590453 10.571594 2.595953 8.009670 31 C 6.490310 9.718245 11.702332 1.164493 9.328533 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966922 2.749237 4.169540 9.485030 2.168106 34 H 4.085543 3.319472 3.931722 11.152379 2.198918 35 H 2.834857 5.341111 7.231971 9.378974 2.853457 36 H 4.090497 5.570108 7.054955 11.121976 2.787628 37 H 3.281497 6.433136 8.042077 10.193269 3.518982 38 H 3.805199 1.944328 4.082391 9.748189 1.947732 39 H 5.318944 3.593343 5.007767 11.589255 2.725888 40 H 7.606463 6.136539 5.891145 15.110593 4.740157 41 H 7.619195 5.362977 5.929038 14.056131 4.728900 42 H 6.426023 3.239006 2.155235 12.889453 4.038667 43 H 3.364635 7.402656 8.758725 7.761502 5.882701 44 H 7.113767 2.106051 2.154522 11.860779 5.001758 45 H 4.121744 8.288091 9.906112 5.643002 7.159264 46 H 2.464423 5.816708 7.978479 5.660450 4.876558 47 H 5.861637 9.677393 11.439229 3.502120 8.946682 48 H 4.859213 7.683253 9.834402 3.502684 7.268843 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487076 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601769 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732937 8.383775 6.649089 4.749559 27 C 5.245067 5.861364 7.107403 5.410730 4.137943 28 C 7.392063 7.861328 9.489639 7.728577 5.999401 29 C 6.610319 7.126250 8.378302 6.688108 5.526346 30 C 7.576700 8.040533 9.494646 7.752527 6.331639 31 C 8.953647 9.362698 10.795378 9.062185 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903210 8.649385 6.958016 4.881147 46 H 4.593901 5.274508 6.268396 4.647422 3.731602 47 H 8.330741 8.757213 10.470490 8.704672 6.895201 48 H 7.070925 7.559774 8.627075 7.013314 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349225 6.861304 4.598459 5.043226 22 C 6.704260 7.352467 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310733 9.222837 25 C 4.978011 4.408621 7.281918 5.662792 5.154011 26 C 9.169221 9.211028 2.517350 10.538361 10.579031 27 C 8.161635 7.638495 2.491409 9.467796 9.012944 28 C 10.367332 10.208170 3.789829 11.729569 11.589783 29 C 9.484153 8.808538 3.773565 10.773883 10.173538 30 C 10.516457 10.035323 4.287112 11.844477 11.413322 31 C 11.863788 11.254792 5.718557 13.177787 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844304 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899344 4.129751 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545044 4.663343 4.312750 5.510104 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831622 7.138581 4.449514 5.403039 43 H 7.626203 8.394163 2.219616 8.966796 9.645493 44 H 5.868318 4.968229 7.983505 6.453388 5.624237 45 H 9.290563 9.600155 2.749768 10.661807 10.942218 46 H 7.405559 6.685267 2.681126 8.666851 8.047692 47 H 11.295339 11.235331 4.663577 12.666274 12.615769 48 H 9.823506 8.890795 4.640229 11.059244 10.223294 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714545 7.954380 0.000000 26 C 8.876006 3.033873 11.155523 1.407326 9.063135 27 C 8.001055 3.787493 9.818234 1.406719 7.761454 28 C 9.906658 4.420307 12.263357 2.432158 9.877623 29 C 9.127986 4.971499 11.055261 2.432744 8.693260 30 C 10.027672 5.233406 12.225403 2.812985 9.715022 31 C 11.248958 6.641132 13.498465 4.244445 10.784039 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678638 3.884425 34 H 2.655014 4.679349 5.114031 6.091560 4.152819 35 H 6.455624 4.891416 5.748382 4.940921 6.582732 36 H 6.208032 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629040 5.957241 5.383773 7.647077 38 H 3.702241 5.725630 5.152479 5.656115 3.169620 39 H 4.720161 7.344006 3.376333 7.484914 4.333997 40 H 5.113083 8.550806 2.165304 10.020294 6.412706 41 H 5.821053 9.491549 2.147122 9.899200 5.615851 42 H 1.080712 7.014810 5.213912 8.232108 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542324 44 H 3.144070 8.542286 6.316849 8.513518 1.081194 45 H 9.028995 2.735620 11.396909 2.167918 9.443237 46 H 7.407843 4.055269 8.918996 2.150473 7.064157 47 H 10.753244 5.077790 13.250783 3.414148 10.783772 48 H 9.452014 5.912820 11.208965 3.415002 8.790937 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753369 4.996355 6.856486 6.232688 7.070321 34 H 7.117414 6.553029 8.336075 7.858319 8.671115 35 H 6.285649 4.731339 7.230719 5.922873 7.081772 36 H 7.731042 6.403124 8.795899 7.649489 8.767223 37 H 6.553298 5.577672 7.656598 6.836491 7.786927 38 H 6.978578 5.312999 7.832426 6.386060 7.580456 39 H 8.873563 7.092418 9.763116 8.169982 9.456326 40 H 11.188944 10.286187 12.429107 11.619817 12.634217 41 H 11.280964 9.559382 12.219591 10.642998 11.935767 42 H 9.202457 8.555369 10.313718 9.738863 10.565164 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619125 8.170861 10.320260 8.979323 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254111 0.000000 34 H 10.032179 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549365 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746985 4.050810 2.622736 3.475658 3.514518 39 H 10.606930 4.337829 4.556490 4.591402 3.577350 40 H 13.994367 4.506905 6.160136 4.655486 6.452806 41 H 13.083751 5.824361 6.625312 6.122599 5.582451 42 H 11.832902 4.954396 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729052 5.470122 5.943553 44 H 11.002290 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939129 7.127629 6.753677 46 H 4.603572 5.596178 4.531203 6.060533 3.866374 47 H 2.682162 8.978485 7.733197 9.167169 8.252327 48 H 2.681942 8.070492 6.731966 8.385295 6.132789 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743396 2.432496 0.000000 40 H 4.946894 6.149107 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468370 7.230133 4.530913 5.380119 4.748301 43 H 6.824789 5.582182 6.726574 8.406955 9.393127 44 H 7.344237 8.397216 3.696230 4.729294 7.238565 45 H 8.043308 6.772250 7.496549 9.374205 11.223474 46 H 5.570018 4.956473 4.420881 6.082794 9.537917 47 H 9.782847 8.574492 8.855652 10.817120 13.327630 48 H 7.892363 7.243015 6.477584 8.146214 11.963317 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901003 4.174065 9.359460 0.000000 45 H 11.715425 9.233418 2.257620 10.081310 0.000000 46 H 8.546949 8.024714 4.805787 7.450271 4.302904 47 H 13.267615 11.113165 4.708524 11.232296 2.452906 48 H 10.589114 10.151397 6.355255 8.959161 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348995438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1289 576. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 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 0.000000638 -0.000003326 -0.000002351 2 9 0.000000442 -0.000002856 -0.000000816 3 9 -0.000000078 0.000000824 -0.000000200 4 8 -0.000000264 0.000001546 0.000000646 5 7 -0.000000146 -0.000001291 0.000003175 6 7 0.000000154 -0.000000130 -0.000001433 7 7 -0.000000497 0.000000251 0.000004128 8 7 -0.000000451 -0.000001480 0.000005726 9 7 -0.000000439 0.000003458 0.000000006 10 6 -0.000000001 -0.000000060 0.000000097 11 6 0.000000274 -0.000000491 -0.000001803 12 6 0.000000036 -0.000001577 0.000001440 13 6 -0.000000011 0.000000167 0.000000031 14 6 0.000000213 0.000001099 -0.000003117 15 6 0.000000396 -0.000001084 -0.000001865 16 6 0.000000197 -0.000001234 -0.000000388 17 6 -0.000000261 0.000001822 0.000000360 18 6 0.000000291 -0.000001016 -0.000001718 19 6 0.000000193 -0.000001049 -0.000000511 20 6 -0.000000307 0.000002060 0.000000295 21 6 -0.000000199 -0.000002290 0.000004232 22 6 0.000000611 -0.000002791 -0.000002094 23 6 -0.000000071 0.000000606 -0.000000112 24 6 0.000000155 -0.000000093 -0.000001282 25 6 -0.000000652 0.000000046 0.000005647 26 6 0.000000269 -0.000000938 -0.000001497 27 6 -0.000000142 0.000001691 -0.000000739 28 6 0.000000130 -0.000000035 -0.000001151 29 6 -0.000000301 0.000002614 -0.000000418 30 6 -0.000000138 0.000001761 -0.000000625 31 6 -0.000000288 0.000002707 -0.000000283 32 1 0.000000455 -0.000001607 -0.000002298 33 1 0.000000029 -0.000001636 0.000001545 34 1 0.000000247 -0.000002865 0.000000995 35 1 0.000000019 0.000002227 -0.000002692 36 1 0.000000165 0.000001511 -0.000003182 37 1 0.000000406 0.000000724 -0.000004464 38 1 -0.000000422 0.000001615 0.000001934 39 1 -0.000000442 0.000002930 0.000000692 40 1 0.000000371 -0.000002173 -0.000000846 41 1 -0.000000485 0.000003344 0.000000582 42 1 0.000000018 -0.000003596 0.000003828 43 1 0.000000741 -0.000003791 -0.000002282 44 1 -0.000000872 0.000001062 0.000006636 45 1 0.000000507 -0.000002316 -0.000001927 46 1 -0.000000226 0.000002359 -0.000000582 47 1 0.000000241 -0.000000703 -0.000001328 48 1 -0.000000503 0.000004001 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 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 19 20 21 43 DE= -3.77D-11 DEPred=-2.10D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00049 0.00236 0.00279 0.00323 0.00521 Eigenvalues --- 0.00707 0.00963 0.01393 0.01418 0.01473 Eigenvalues --- 0.01738 0.01751 0.01896 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02402 Eigenvalues --- 0.02445 0.02577 0.02921 0.03762 0.04305 Eigenvalues --- 0.04789 0.04905 0.05319 0.05504 0.05599 Eigenvalues --- 0.05620 0.05792 0.05868 0.06391 0.07094 Eigenvalues --- 0.07958 0.08320 0.08357 0.09405 0.12625 Eigenvalues --- 0.14152 0.14954 0.15623 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16027 0.16066 0.16130 0.16362 0.17081 Eigenvalues --- 0.17851 0.18870 0.19499 0.20043 0.21978 Eigenvalues --- 0.22433 0.22749 0.22988 0.23934 0.23993 Eigenvalues --- 0.24200 0.24332 0.24841 0.24934 0.24994 Eigenvalues --- 0.25099 0.25578 0.25780 0.26111 0.26309 Eigenvalues --- 0.27321 0.28005 0.28567 0.28858 0.30390 Eigenvalues --- 0.31234 0.31800 0.33312 0.34256 0.34429 Eigenvalues --- 0.34541 0.34661 0.34701 0.34833 0.35116 Eigenvalues --- 0.35348 0.35435 0.35460 0.35536 0.35624 Eigenvalues --- 0.35660 0.35667 0.35739 0.35931 0.36126 Eigenvalues --- 0.36316 0.40681 0.41088 0.41348 0.41469 Eigenvalues --- 0.42021 0.42771 0.43847 0.44328 0.45188 Eigenvalues --- 0.45666 0.46179 0.46296 0.46922 0.47121 Eigenvalues --- 0.47183 0.48094 0.48849 0.49423 0.50542 Eigenvalues --- 0.51209 0.53119 0.53708 0.54864 0.59321 Eigenvalues --- 0.62620 0.63441 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.20538513D-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= 4.89418975D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13032 0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 0.00000 0.00000 0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 0.00000 0.00000 -0.72172 D7 1.40255 0.00000 0.00000 0.00000 0.00000 1.40255 D8 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 -0.00000 -0.00000 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3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 0.00000 -0.00000 -0.00000 -0.92761 D31 1.24895 -0.00000 0.00000 -0.00000 -0.00000 1.24895 D32 -2.98726 0.00000 0.00000 -0.00000 -0.00000 -2.98726 D33 -2.99528 -0.00000 0.00000 -0.00000 -0.00000 -2.99528 D34 -0.81872 -0.00000 0.00000 -0.00000 -0.00000 -0.81872 D35 1.22826 -0.00000 0.00000 -0.00000 -0.00000 1.22826 D36 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D39 1.14740 -0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 -0.00000 0.00000 -0.00000 -0.00000 -0.93904 D41 -3.03922 -0.00000 0.00000 -0.00000 -0.00000 -3.03922 D42 -3.08887 0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 -0.00000 -0.99231 D45 -0.97829 -0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 -0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 -0.00000 0.00000 -0.00000 -0.00000 1.11827 D48 -3.10262 -0.00000 0.00000 -0.00000 -0.00000 -3.10262 D49 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 -0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15339 -0.00000 0.00000 0.00000 0.00000 2.15339 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08207 -0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09581 -0.00000 0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 -0.00000 0.00000 -0.00000 -0.00000 1.00950 D60 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96117 0.00000 0.00000 0.00000 0.00000 1.96117 D64 -1.22126 0.00000 0.00000 -0.00000 -0.00000 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3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09233 0.00000 0.00000 0.00004 0.00004 -3.09229 D90 0.04979 0.00000 0.00000 0.00004 0.00004 0.04983 D91 0.05063 0.00000 0.00000 0.00004 0.00004 0.05067 D92 -3.09043 0.00000 0.00000 0.00004 0.00004 -3.09040 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13611 D105 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D112 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 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=-1.482473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779796 2.571944 2 9 0 -3.577694 -1.139197 1.743119 3 9 0 -7.049516 -1.127868 -1.420459 4 8 0 -0.882468 0.274153 -1.279911 5 7 0 -2.122122 2.064595 0.712152 6 7 0 1.551499 -1.020740 0.240382 7 7 0 -1.799240 2.770886 -0.407760 8 7 0 -3.447466 3.818509 0.734375 9 7 0 8.667860 0.997776 -1.656625 10 6 0 -1.573646 -0.217559 -0.146181 11 6 0 -0.893207 -1.575611 0.259530 12 6 0 -1.443059 0.809680 1.014513 13 6 0 -3.058493 -0.466918 -0.481488 14 6 0 -0.817699 -2.546691 -0.933189 15 6 0 0.479824 -1.401653 0.870037 16 6 0 -3.987531 -0.910852 0.464964 17 6 0 -3.547701 -0.259442 -1.777332 18 6 0 2.665980 -0.992367 1.062389 19 6 0 -5.327032 -1.140549 0.184228 20 6 0 -4.884653 -0.475844 -2.111447 21 6 0 -3.105021 2.705789 1.373410 22 6 0 2.426223 -1.373309 2.361545 23 6 0 -5.752033 -0.912994 -1.119040 24 6 0 3.961031 -0.571659 0.497266 25 6 0 -2.625293 3.807666 -0.347741 26 6 0 5.140671 -0.577613 1.264718 27 6 0 4.032642 -0.150409 -0.842987 28 6 0 6.350625 -0.175623 0.717244 29 6 0 5.237863 0.253550 -1.401937 30 6 0 6.408402 0.244297 -0.624109 31 6 0 7.654299 0.659653 -1.193580 32 1 0 -1.532782 -2.017341 1.027985 33 1 0 -0.384593 1.023921 1.175018 34 1 0 -1.874204 0.421617 1.936212 35 1 0 -0.168683 -2.145083 -1.712368 36 1 0 -1.810728 -2.717986 -1.355532 37 1 0 -0.414595 -3.508379 -0.604804 38 1 0 -1.072614 1.231528 -1.347336 39 1 0 -2.850939 0.073830 -2.536595 40 1 0 -6.007276 -1.482868 0.954275 41 1 0 -5.250592 -0.311728 -3.118333 42 1 0 -3.526831 2.336769 2.297444 43 1 0 3.115726 -1.435877 3.190234 44 1 0 -2.626787 4.576569 -1.107850 45 1 0 5.120142 -0.901555 2.299347 46 1 0 3.127954 -0.143524 -1.438507 47 1 0 7.252054 -0.185784 1.319870 48 1 0 5.279099 0.576846 -2.436311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154516 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760556 3.148370 4.820513 7 N 6.013201 4.803950 6.617495 2.799070 1.362829 8 N 7.242640 5.060965 6.487274 4.816536 2.198464 9 N 9.384216 12.887145 15.862221 9.585108 11.098329 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552559 6.282390 10.028648 4.436432 5.691538 19 C 6.573657 2.343145 2.354173 4.888685 4.563233 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043827 3.891532 6.169415 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188619 5.935244 23 C 7.538968 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662026 11.190139 5.228120 6.633307 25 C 7.157721 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749522 12.494544 6.593849 7.748209 27 C 4.999936 8.098325 11.140159 4.952722 6.723527 28 C 6.100935 10.027583 13.602954 7.517218 8.763906 29 C 6.319800 9.462831 12.364803 6.121582 7.868839 30 C 6.794755 10.355672 13.551109 7.320365 8.824336 31 C 8.222135 11.748095 14.813807 8.545902 10.059030 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336460 3.898425 7.469130 2.614710 2.077559 34 H 3.494505 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957172 6.961739 2.559143 5.235991 36 H 4.789106 3.900818 5.475180 3.133733 5.219708 37 H 3.803852 4.596843 7.096077 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968353 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952682 3.520256 6.183513 4.903520 2.135518 43 H 2.455652 6.854491 11.166267 6.236341 6.769730 44 H 8.089690 6.457727 7.224878 4.645755 3.142787 45 H 4.451946 8.718843 12.727481 7.086939 7.985463 46 H 4.934413 7.488647 10.224978 4.035231 6.088056 47 H 6.797116 10.879871 14.592185 8.552242 9.659643 48 H 7.142876 9.942596 12.487304 6.276447 8.179504 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689423 12.667065 0.000000 10 C 3.249779 3.008342 4.536124 10.423383 0.000000 11 C 2.506958 4.489790 5.987173 10.085037 1.572229 12 C 3.594036 2.448685 3.626179 10.459495 1.555469 13 C 4.698920 3.474843 4.471522 11.875758 1.542525 14 C 3.052687 5.432875 7.086058 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370980 4.767715 12.973161 2.584762 17 C 5.536478 3.757091 4.790449 12.280680 2.561114 18 C 1.385124 6.021761 7.786292 6.883042 4.476092 19 C 6.879804 5.300480 5.331762 14.276490 3.879303 20 C 6.874014 4.792033 5.348427 13.639979 3.858983 21 C 6.070745 2.209495 1.328074 12.275958 3.633212 22 C 2.321374 6.534367 8.006427 7.792674 4.860391 23 C 7.429752 5.449905 5.579721 14.555869 4.346148 24 C 2.464449 6.721042 8.614849 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710848 4.165216 26 C 3.758694 7.884922 9.662466 4.843259 6.870394 27 C 2.843806 6.537143 8.613501 4.844128 5.649824 28 C 4.896247 8.738871 10.580925 3.518764 7.971282 29 C 4.232057 7.539641 9.628484 3.519036 6.942299 30 C 5.092854 8.590451 10.571594 2.595953 8.009669 31 C 6.490310 9.718242 11.702331 1.164493 9.328532 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966924 2.749236 4.169541 9.485030 2.168106 34 H 4.085545 3.319472 3.931722 11.152379 2.198918 35 H 2.834856 5.341111 7.231970 9.378974 2.853456 36 H 4.090496 5.570109 7.054954 11.121976 2.787628 37 H 3.281496 6.433136 8.042076 10.193270 3.518982 38 H 3.805198 1.944328 4.082391 9.748186 1.947732 39 H 5.318942 3.593344 5.007764 11.589251 2.725888 40 H 7.606463 6.136540 5.891144 15.110592 4.740157 41 H 7.619194 5.362979 5.929036 14.056127 4.728900 42 H 6.426025 3.239006 2.155235 12.889455 4.038666 43 H 3.364635 7.402656 8.758727 7.761501 5.882701 44 H 7.113766 2.106051 2.154522 11.860774 5.001758 45 H 4.121742 8.288130 9.906162 5.643002 7.159277 46 H 2.464425 5.816655 7.978425 5.660450 4.876539 47 H 5.861636 9.677424 11.439270 3.502120 8.946692 48 H 4.859214 7.683210 9.834356 3.502684 7.268829 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487078 5.952248 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823772 2.447796 4.713471 6.206769 21 C 4.946032 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642336 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601771 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197910 6.732955 8.383781 6.649078 4.749559 27 C 5.245068 5.861346 7.107395 5.410741 4.137944 28 C 7.392062 7.861343 9.489643 7.728569 5.999400 29 C 6.610320 7.126235 8.378295 6.688117 5.526346 30 C 7.576700 8.040533 9.494644 7.752527 6.331639 31 C 8.953647 9.362697 10.795376 9.062185 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975232 6.451711 5.662736 43 H 4.967907 5.528002 7.248546 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385576 6.903241 8.649395 6.957997 4.881145 46 H 4.593903 5.274474 6.268381 4.647445 3.731603 47 H 8.330740 8.757236 10.470498 8.704659 6.895201 48 H 7.070926 7.559749 8.627063 7.013331 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831996 4.349223 6.861308 4.598457 5.043225 22 C 6.704262 7.352467 1.374921 8.056541 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851900 1.474285 9.310733 9.222835 25 C 4.978011 4.408621 7.281920 5.662792 5.154011 26 C 9.169227 9.211031 2.517350 10.538366 10.579034 27 C 8.161629 7.638487 2.491409 9.467790 9.012938 28 C 10.367337 10.208173 3.789829 11.729573 11.589784 29 C 9.484147 8.808531 3.773565 10.773878 10.173532 30 C 10.516457 10.035320 4.287112 11.844476 11.413319 31 C 11.863787 11.254790 5.718556 13.177786 12.623674 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658429 5.485827 5.770675 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565928 3.870093 4.130781 5.587014 5.018565 36 H 3.364284 3.039642 5.372618 4.150128 3.879126 37 H 4.545044 4.663343 4.312748 5.510103 5.607821 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757295 4.831620 7.138586 4.449511 5.403036 43 H 7.626205 8.394163 2.219616 8.966798 9.645494 44 H 5.868319 4.968229 7.983506 6.453389 5.624238 45 H 9.290573 9.600163 2.749768 10.661815 10.942224 46 H 7.405547 6.685253 2.681126 8.666840 8.047680 47 H 11.295347 11.235337 4.663577 12.666281 12.615773 48 H 9.823496 8.890783 4.640229 11.059235 10.223284 21 22 23 24 25 21 C 0.000000 22 C 6.943350 0.000000 23 C 5.129773 8.900013 0.000000 24 C 7.838264 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714546 7.954382 0.000000 26 C 8.876033 3.033874 11.155526 1.407326 9.063161 27 C 8.001032 3.787492 9.818228 1.406719 7.761425 28 C 9.906681 4.420307 12.263359 2.432158 9.877646 29 C 9.127964 4.971498 11.055255 2.432743 8.693232 30 C 10.027673 5.233405 12.225401 2.812985 9.715020 31 C 11.248958 6.641131 13.498462 4.244445 10.784036 32 H 4.989911 4.226923 4.861211 5.705580 6.084152 33 H 3.204491 3.880110 6.150101 4.678641 3.884426 34 H 2.655014 4.679353 5.114031 6.091563 4.152819 35 H 6.455623 4.891415 5.748380 4.940920 6.582732 36 H 6.208031 5.794529 4.341406 6.430613 6.653066 37 H 7.054616 4.629039 5.957239 5.383771 7.647077 38 H 3.702240 5.725630 5.152480 5.656114 3.169620 39 H 4.720159 7.344006 3.376333 7.484912 4.333997 40 H 5.113082 8.550808 2.165304 10.020295 6.412706 41 H 5.821051 9.491549 2.147122 9.899198 5.615851 42 H 1.080712 7.014815 5.213909 8.232112 3.158055 43 H 7.691030 1.079840 9.873216 2.951862 8.542324 44 H 3.144070 8.542287 6.316850 8.513519 1.081194 45 H 9.029042 2.735621 11.396916 2.167917 9.443283 46 H 7.407796 4.055268 8.918986 2.150473 7.064101 47 H 10.753281 5.077790 13.250788 3.414148 10.783810 48 H 9.451975 5.912819 11.208955 3.415002 8.790889 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543415 8.420619 33 H 5.753390 4.996335 6.856503 6.232671 7.070322 34 H 7.117432 6.553014 8.336090 7.858307 8.671116 35 H 6.285637 4.731350 7.230710 5.922883 7.081771 36 H 7.731032 6.403134 8.795891 7.649498 8.767222 37 H 6.553280 5.577689 7.656584 6.836506 7.786927 38 H 6.978590 5.312980 7.832436 6.386043 7.580454 39 H 8.873566 7.092410 9.763118 8.169973 9.456323 40 H 11.188949 10.286182 12.429111 11.619812 12.634217 41 H 11.280965 9.559375 12.219592 10.642991 11.935764 42 H 9.202485 8.555349 10.313742 9.738844 10.565167 43 H 2.923119 4.331285 4.262451 5.333447 5.311676 44 H 9.619151 8.170830 10.320283 8.979293 10.031810 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254111 0.000000 34 H 10.032180 2.624874 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746982 4.050810 2.622736 3.475657 3.514518 39 H 10.606927 4.337830 4.556490 4.591402 3.577348 40 H 13.994366 4.506905 6.160136 4.655486 6.452804 41 H 13.083748 5.824361 6.625313 6.122599 5.582449 42 H 11.832904 4.954395 3.585675 2.555283 6.887869 43 H 6.648887 5.159656 4.729053 5.470124 5.943553 44 H 11.002286 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864601 5.939166 7.127660 6.753658 46 H 4.603572 5.596181 4.531163 6.060504 3.866401 47 H 2.682162 8.978483 7.733224 9.167192 8.252313 48 H 2.681942 8.070494 6.731937 8.385273 6.132807 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204868 4.743396 2.432497 0.000000 40 H 4.946891 6.149106 6.084098 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468368 7.230132 4.530912 5.380117 4.748298 43 H 6.824789 5.582181 6.726573 8.406954 9.393130 44 H 7.344238 8.397216 3.696229 4.729293 7.238567 45 H 8.043291 6.772218 7.496571 9.374212 11.223483 46 H 5.570038 4.956507 4.420843 6.082779 9.537907 47 H 9.782834 8.574469 8.855669 10.817125 13.327637 48 H 7.892379 7.243040 6.477556 8.146201 11.963308 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691131 0.000000 44 H 5.901004 4.174065 9.359460 0.000000 45 H 11.715429 9.233465 2.257623 10.081356 0.000000 46 H 8.546938 8.024671 4.805785 7.450212 4.302904 47 H 13.267618 11.113203 4.708524 11.232334 2.452907 48 H 10.589103 10.151362 6.355253 8.959108 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349661597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3209 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2733 1910. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 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 0.000000736 -0.000003283 -0.000002383 2 9 0.000000440 -0.000002855 -0.000000834 3 9 -0.000000076 0.000000825 -0.000000202 4 8 -0.000000274 0.000001533 0.000000640 5 7 -0.000000163 -0.000001281 0.000003217 6 7 0.000000156 -0.000000091 -0.000001550 7 7 -0.000000498 0.000000237 0.000004050 8 7 -0.000000422 -0.000001536 0.000005747 9 7 -0.000000377 0.000003481 -0.000000021 10 6 -0.000000012 -0.000000064 0.000000091 11 6 0.000000249 -0.000000480 -0.000001834 12 6 0.000000043 -0.000001605 0.000001447 13 6 -0.000000003 0.000000172 0.000000037 14 6 0.000000208 0.000001095 -0.000003120 15 6 0.000000307 -0.000001148 -0.000001788 16 6 0.000000203 -0.000001242 -0.000000356 17 6 -0.000000254 0.000001820 0.000000359 18 6 0.000000333 -0.000001037 -0.000001528 19 6 0.000000192 -0.000001047 -0.000000521 20 6 -0.000000306 0.000002064 0.000000286 21 6 -0.000000241 -0.000002241 0.000004236 22 6 0.000000554 -0.000002834 -0.000002092 23 6 -0.000000081 0.000000607 -0.000000094 24 6 0.000000159 -0.000000094 -0.000001276 25 6 -0.000000653 0.000000081 0.000005672 26 6 0.000000348 -0.000000922 -0.000001480 27 6 -0.000000100 0.000001715 -0.000000813 28 6 0.000000133 0.000000017 -0.000001275 29 6 -0.000000148 0.000002614 -0.000000370 30 6 -0.000000063 0.000001790 -0.000000661 31 6 -0.000000574 0.000002609 -0.000000155 32 1 0.000000458 -0.000001606 -0.000002297 33 1 0.000000040 -0.000001627 0.000001550 34 1 0.000000244 -0.000002865 0.000000996 35 1 0.000000022 0.000002227 -0.000002696 36 1 0.000000165 0.000001513 -0.000003180 37 1 0.000000407 0.000000725 -0.000004462 38 1 -0.000000422 0.000001628 0.000001939 39 1 -0.000000442 0.000002930 0.000000684 40 1 0.000000371 -0.000002172 -0.000000846 41 1 -0.000000482 0.000003346 0.000000580 42 1 0.000000033 -0.000003598 0.000003812 43 1 0.000000698 -0.000003798 -0.000002318 44 1 -0.000000868 0.000001057 0.000006633 45 1 0.000000521 -0.000002288 -0.000001929 46 1 -0.000000250 0.000002338 -0.000000595 47 1 0.000000207 -0.000000688 -0.000001326 48 1 -0.000000519 0.000003974 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001810 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 0.000000029 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 19 20 21 44 DE= 2.14D-11 DEPred=-1.48D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00046 0.00238 0.00293 0.00332 0.00526 Eigenvalues --- 0.00706 0.00963 0.01396 0.01410 0.01472 Eigenvalues --- 0.01736 0.01749 0.01894 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02404 Eigenvalues --- 0.02445 0.02586 0.02920 0.03759 0.04354 Eigenvalues --- 0.04790 0.04915 0.05321 0.05506 0.05619 Eigenvalues --- 0.05622 0.05809 0.05862 0.06405 0.07096 Eigenvalues --- 0.07931 0.08316 0.08368 0.09405 0.12662 Eigenvalues --- 0.14117 0.15019 0.15668 0.15984 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16028 0.16068 0.16132 0.16371 0.17067 Eigenvalues --- 0.17848 0.18896 0.19565 0.20068 0.21979 Eigenvalues --- 0.22435 0.22757 0.23053 0.23966 0.24008 Eigenvalues --- 0.24195 0.24339 0.24846 0.24966 0.24996 Eigenvalues --- 0.25100 0.25585 0.25781 0.26122 0.26318 Eigenvalues --- 0.27434 0.28033 0.28575 0.28857 0.30455 Eigenvalues --- 0.31221 0.31801 0.33097 0.34273 0.34429 Eigenvalues --- 0.34541 0.34649 0.34706 0.34837 0.35127 Eigenvalues --- 0.35362 0.35435 0.35460 0.35535 0.35626 Eigenvalues --- 0.35663 0.35665 0.35724 0.35938 0.36117 Eigenvalues --- 0.36259 0.40699 0.41053 0.41398 0.41616 Eigenvalues --- 0.42032 0.42770 0.43849 0.44324 0.45154 Eigenvalues --- 0.45663 0.46205 0.46317 0.46935 0.47121 Eigenvalues --- 0.47191 0.48099 0.48837 0.49440 0.50703 Eigenvalues --- 0.51208 0.53165 0.53725 0.54880 0.59352 Eigenvalues --- 0.62461 0.63510 1.25555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.31844026D-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: 0.17047 0.82953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 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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=-9.491795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779799 2.571940 2 9 0 -3.577694 -1.139203 1.743116 3 9 0 -7.049517 -1.127864 -1.420462 4 8 0 -0.882468 0.274158 -1.279910 5 7 0 -2.122123 2.064593 0.712159 6 7 0 1.551500 -1.020740 0.240379 7 7 0 -1.799242 2.770888 -0.407751 8 7 0 -3.447467 3.818507 0.734388 9 7 0 8.667863 0.997769 -1.656627 10 6 0 -1.573646 -0.217558 -0.146181 11 6 0 -0.893207 -1.575611 0.259526 12 6 0 -1.443060 0.809678 1.014517 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817699 -2.546688 -0.933197 15 6 0 0.479824 -1.401654 0.870033 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547701 -0.259436 -1.777332 18 6 0 2.665980 -0.992367 1.062387 19 6 0 -5.327032 -1.140550 0.184225 20 6 0 -4.884653 -0.475837 -2.111448 21 6 0 -3.105021 2.705785 1.373420 22 6 0 2.426222 -1.373312 2.361542 23 6 0 -5.752033 -0.912991 -1.119042 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625295 3.807667 -0.347728 26 6 0 5.140664 -0.577580 1.264727 27 6 0 4.032649 -0.150442 -0.842999 28 6 0 6.350620 -0.175592 0.717253 29 6 0 5.237871 0.253515 -1.401949 30 6 0 6.408403 0.244293 -0.624110 31 6 0 7.654301 0.659647 -1.193582 32 1 0 -1.532781 -2.017344 1.027980 33 1 0 -0.384594 1.023919 1.175022 34 1 0 -1.874205 0.421612 1.936214 35 1 0 -0.168683 -2.145077 -1.712374 36 1 0 -1.810728 -2.717981 -1.355539 37 1 0 -0.414594 -3.508376 -0.604815 38 1 0 -1.072615 1.231533 -1.347332 39 1 0 -2.850940 0.073839 -2.536594 40 1 0 -6.007275 -1.482872 0.954271 41 1 0 -5.250593 -0.311717 -3.118333 42 1 0 -3.526831 2.336762 2.297453 43 1 0 3.115726 -1.435883 3.190231 44 1 0 -2.626789 4.576573 -1.107835 45 1 0 5.120130 -0.901493 2.299365 46 1 0 3.127967 -0.143582 -1.438527 47 1 0 7.252043 -0.185727 1.319887 48 1 0 5.279112 0.576784 -2.436331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154514 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820514 7 N 6.013199 4.803950 6.617494 2.799070 1.362829 8 N 7.242637 5.060966 6.487274 4.816536 2.198464 9 N 9.384216 12.887147 15.862223 9.585111 11.098336 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742054 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043824 3.891533 6.169415 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188619 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190139 5.228121 6.633308 25 C 7.157719 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749517 12.494542 6.593843 7.748193 27 C 4.999936 8.098331 11.140163 4.952732 6.723550 28 C 6.100935 10.027580 13.602952 7.517213 8.763894 29 C 6.319800 9.462837 12.364807 6.121591 7.868861 30 C 6.794755 10.355673 13.551111 7.320367 8.824341 31 C 8.222136 11.748096 14.813809 8.545904 10.059035 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336458 3.898425 7.469130 2.614710 2.077559 34 H 3.494503 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961739 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803854 4.596842 7.096077 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520257 6.183513 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236341 6.769729 44 H 8.089687 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718834 12.727477 7.086928 7.985432 46 H 4.934414 7.488658 10.224985 4.035252 6.088097 47 H 6.797116 10.879865 14.592181 8.552235 9.659621 48 H 7.142876 9.942606 12.487310 6.276461 8.179538 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636467 10.689431 12.667073 0.000000 10 C 3.249779 3.008342 4.536124 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594037 2.448685 3.626179 10.459500 1.555469 13 C 4.698920 3.474842 4.471522 11.875760 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973163 2.584762 17 C 5.536478 3.757090 4.790449 12.280682 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879804 5.300480 5.331762 14.276492 3.879303 20 C 6.874014 4.792032 5.348427 13.639981 3.858983 21 C 6.070746 2.209495 1.328074 12.275964 3.633212 22 C 2.321374 6.534365 8.006425 7.792675 4.860390 23 C 7.429752 5.449904 5.579722 14.555871 4.346148 24 C 2.464449 6.721044 8.614850 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710856 4.165216 26 C 3.758694 7.884905 9.662445 4.843259 6.870389 27 C 2.843806 6.537168 8.613527 4.844128 5.649833 28 C 4.896247 8.738858 10.580909 3.518763 7.971278 29 C 4.232056 7.539666 9.628510 3.519036 6.942307 30 C 5.092854 8.590456 10.571599 2.595953 8.009671 31 C 6.490310 9.718248 11.702338 1.164493 9.328534 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966925 2.749236 4.169541 9.485035 2.168106 34 H 4.085546 3.319472 3.931722 11.152383 2.198918 35 H 2.834856 5.341112 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054954 11.121974 2.787628 37 H 3.281496 6.433136 8.042077 10.193266 3.518982 38 H 3.805199 1.944328 4.082391 9.748191 1.947732 39 H 5.318943 3.593343 5.007764 11.589254 2.725888 40 H 7.606464 6.136540 5.891145 15.110594 4.740157 41 H 7.619195 5.362978 5.929036 14.056129 4.728900 42 H 6.426026 3.239006 2.155235 12.889461 4.038666 43 H 3.364635 7.402655 8.758726 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860783 5.001758 45 H 4.121743 8.288098 9.906123 5.643002 7.159267 46 H 2.464423 5.816702 7.978473 5.660450 4.876556 47 H 5.861636 9.677400 11.439241 3.502120 8.946684 48 H 4.859214 7.683250 9.834400 3.502684 7.268842 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601772 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732942 8.383777 6.649086 4.749559 27 C 5.245067 5.861364 7.107402 5.410731 4.137943 28 C 7.392063 7.861333 9.489640 7.728575 5.999401 29 C 6.610319 7.126251 8.378302 6.688108 5.526346 30 C 7.576700 8.040537 9.494646 7.752526 6.331639 31 C 8.953647 9.362701 10.795378 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975232 6.451711 5.662735 43 H 4.967907 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385578 6.903217 8.649387 6.958013 4.881147 46 H 4.593901 5.274506 6.268394 4.647424 3.731602 47 H 8.330741 8.757220 10.470492 8.704669 6.895201 48 H 7.070925 7.559774 8.627073 7.013316 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861307 4.598458 5.043224 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222836 25 C 4.978011 4.408620 7.281919 5.662792 5.154010 26 C 9.169223 9.211028 2.517350 10.538363 10.579031 27 C 8.161635 7.638493 2.491409 9.467795 9.012943 28 C 10.367334 10.208171 3.789829 11.729570 11.589783 29 C 9.484153 8.808537 3.773565 10.773883 10.173537 30 C 10.516458 10.035322 4.287112 11.844477 11.413321 31 C 11.863789 11.254792 5.718557 13.177787 12.623675 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658429 5.485827 5.770675 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364284 3.039643 5.372618 4.150127 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831620 7.138585 4.449512 5.403036 43 H 7.626205 8.394163 2.219616 8.966797 9.645494 44 H 5.868319 4.968228 7.983506 6.453389 5.624237 45 H 9.290566 9.600156 2.749768 10.661809 10.942219 46 H 7.405558 6.685264 2.681126 8.666849 8.047689 47 H 11.295341 11.235332 4.663577 12.666276 12.615769 48 H 9.823505 8.890792 4.640229 11.059243 10.223292 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714545 7.954383 0.000000 26 C 8.876015 3.033874 11.155524 1.407326 9.063141 27 C 8.001056 3.787493 9.818232 1.406719 7.761453 28 C 9.906667 4.420307 12.263357 2.432158 9.877631 29 C 9.127988 4.971499 11.055259 2.432743 8.693259 30 C 10.027678 5.233406 12.225403 2.812985 9.715026 31 C 11.248964 6.641132 13.498464 4.244445 10.784043 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880107 6.150101 4.678642 3.884426 34 H 2.655014 4.679351 5.114030 6.091564 4.152819 35 H 6.455623 4.891416 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653066 37 H 7.054616 4.629040 5.957240 5.383771 7.647077 38 H 3.702240 5.725629 5.152480 5.656115 3.169620 39 H 4.720159 7.344006 3.376333 7.484913 4.333996 40 H 5.113083 8.550807 2.165304 10.020295 6.412706 41 H 5.821051 9.491549 2.147122 9.899199 5.615850 42 H 1.080712 7.014813 5.213910 8.232113 3.158055 43 H 7.691028 1.079840 9.873216 2.951863 8.542323 44 H 3.144070 8.542285 6.316849 8.513520 1.081194 45 H 9.029006 2.735621 11.396911 2.167918 9.443246 46 H 7.407839 4.055269 8.918994 2.150473 7.064151 47 H 10.753255 5.077790 13.250784 3.414148 10.783782 48 H 9.452013 5.912820 11.208963 3.415002 8.790934 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543414 8.420619 33 H 5.753375 4.996356 6.856492 6.232689 7.070326 34 H 7.117420 6.553030 8.336082 7.858321 8.671119 35 H 6.285646 4.731340 7.230717 5.922874 7.081770 36 H 7.731039 6.403125 8.795897 7.649489 8.767221 37 H 6.553293 5.577672 7.656594 6.836491 7.786925 38 H 6.978581 5.312997 7.832428 6.386058 7.580457 39 H 8.873563 7.092416 9.763116 8.169980 9.456325 40 H 11.188945 10.286187 12.429108 11.619816 12.634218 41 H 11.280963 9.559380 12.219590 10.642995 11.935765 42 H 9.202467 8.555371 10.313728 9.738865 10.565171 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619131 8.170859 10.320266 8.979322 10.031817 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388493 3.254110 0.000000 34 H 10.032184 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100886 2.477809 4.869334 4.902254 1.773625 38 H 8.746986 4.050810 2.622736 3.475657 3.514519 39 H 10.606929 4.337830 4.556490 4.591402 3.577349 40 H 13.994368 4.506905 6.160136 4.655485 6.452804 41 H 13.083750 5.824362 6.625312 6.122599 5.582449 42 H 11.832910 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729052 5.470123 5.943554 44 H 11.002294 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864603 5.939137 7.127637 6.753673 46 H 4.603572 5.596178 4.531201 6.060532 3.866377 47 H 2.682162 8.978484 7.733205 9.167176 8.252323 48 H 2.681942 8.070492 6.731966 8.385295 6.132790 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468368 7.230132 4.530912 5.380117 4.748300 43 H 6.824789 5.582182 6.726573 8.406954 9.393129 44 H 7.344238 8.397216 3.696229 4.729293 7.238567 45 H 8.043305 6.772243 7.496552 9.374206 11.223477 46 H 5.570020 4.956476 4.420876 6.082791 9.537916 47 H 9.782844 8.574486 8.855655 10.817120 13.327633 48 H 7.892365 7.243016 6.477581 8.146211 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715425 9.233430 2.257621 10.081319 0.000000 46 H 8.546946 8.024711 4.805787 7.450264 4.302904 47 H 13.267614 11.113178 4.708524 11.232305 2.452906 48 H 10.589110 10.151397 6.355255 8.959157 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348639430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3330. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3330. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000627 -0.000003338 -0.000002339 2 9 0.000000446 -0.000002862 -0.000000785 3 9 -0.000000090 0.000000821 -0.000000199 4 8 -0.000000274 0.000001556 0.000000632 5 7 -0.000000161 -0.000001263 0.000003157 6 7 0.000000171 -0.000000133 -0.000001408 7 7 -0.000000533 0.000000215 0.000004183 8 7 -0.000000479 -0.000001427 0.000005722 9 7 -0.000000416 0.000003471 -0.000000004 10 6 0.000000013 -0.000000056 0.000000111 11 6 0.000000262 -0.000000484 -0.000001787 12 6 0.000000017 -0.000001533 0.000001450 13 6 -0.000000040 0.000000167 -0.000000007 14 6 0.000000213 0.000001098 -0.000003121 15 6 0.000000395 -0.000001075 -0.000001884 16 6 0.000000205 -0.000001224 -0.000000436 17 6 -0.000000275 0.000001808 0.000000382 18 6 0.000000289 -0.000001009 -0.000001743 19 6 0.000000191 -0.000001052 -0.000000495 20 6 -0.000000283 0.000002061 0.000000314 21 6 -0.000000126 -0.000002394 0.000004250 22 6 0.000000620 -0.000002787 -0.000002107 23 6 -0.000000047 0.000000625 -0.000000143 24 6 0.000000134 -0.000000096 -0.000001304 25 6 -0.000000618 0.000000059 0.000005600 26 6 0.000000274 -0.000000940 -0.000001507 27 6 -0.000000125 0.000001697 -0.000000732 28 6 0.000000148 -0.000000036 -0.000001156 29 6 -0.000000314 0.000002612 -0.000000404 30 6 -0.000000147 0.000001762 -0.000000622 31 6 -0.000000328 0.000002688 -0.000000266 32 1 0.000000460 -0.000001610 -0.000002306 33 1 0.000000016 -0.000001638 0.000001548 34 1 0.000000255 -0.000002864 0.000000989 35 1 0.000000021 0.000002229 -0.000002695 36 1 0.000000164 0.000001512 -0.000003181 37 1 0.000000406 0.000000724 -0.000004463 38 1 -0.000000410 0.000001598 0.000001933 39 1 -0.000000448 0.000002921 0.000000703 40 1 0.000000363 -0.000002175 -0.000000840 41 1 -0.000000485 0.000003342 0.000000588 42 1 0.000000014 -0.000003587 0.000003828 43 1 0.000000745 -0.000003793 -0.000002275 44 1 -0.000000876 0.000001064 0.000006636 45 1 0.000000511 -0.000002313 -0.000001917 46 1 -0.000000216 0.000002356 -0.000000579 47 1 0.000000234 -0.000000698 -0.000001330 48 1 -0.000000501 0.000003999 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 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 19 20 21 45 DE= -3.59D-11 DEPred=-9.49D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00236 0.00277 0.00328 0.00521 Eigenvalues --- 0.00706 0.00963 0.01392 0.01418 0.01473 Eigenvalues --- 0.01739 0.01754 0.01898 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02402 Eigenvalues --- 0.02445 0.02582 0.02924 0.03763 0.04327 Eigenvalues --- 0.04788 0.04903 0.05321 0.05504 0.05596 Eigenvalues --- 0.05621 0.05796 0.05874 0.06415 0.07096 Eigenvalues --- 0.07960 0.08321 0.08366 0.09404 0.12613 Eigenvalues --- 0.14123 0.14944 0.15610 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16028 0.16067 0.16131 0.16368 0.17078 Eigenvalues --- 0.17843 0.18881 0.19482 0.20058 0.21979 Eigenvalues --- 0.22432 0.22750 0.22986 0.23935 0.23994 Eigenvalues --- 0.24206 0.24337 0.24847 0.24932 0.24994 Eigenvalues --- 0.25098 0.25582 0.25778 0.26120 0.26321 Eigenvalues --- 0.27397 0.28056 0.28590 0.28872 0.30417 Eigenvalues --- 0.31236 0.31831 0.33405 0.34261 0.34429 Eigenvalues --- 0.34541 0.34664 0.34702 0.34837 0.35116 Eigenvalues --- 0.35349 0.35436 0.35459 0.35536 0.35628 Eigenvalues --- 0.35668 0.35670 0.35747 0.35935 0.36134 Eigenvalues --- 0.36350 0.40720 0.41112 0.41392 0.41493 Eigenvalues --- 0.42042 0.42774 0.43853 0.44332 0.45201 Eigenvalues --- 0.45653 0.46188 0.46304 0.46936 0.47121 Eigenvalues --- 0.47188 0.48117 0.48847 0.49451 0.50513 Eigenvalues --- 0.51209 0.53080 0.53709 0.54895 0.59388 Eigenvalues --- 0.62637 0.63468 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.34968508D-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: 0.84784 0.15216 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 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.018102D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779803 2.571940 2 9 0 -3.577694 -1.139202 1.743117 3 9 0 -7.049518 -1.127863 -1.420460 4 8 0 -0.882468 0.274155 -1.279911 5 7 0 -2.122121 2.064593 0.712156 6 7 0 1.551499 -1.020741 0.240380 7 7 0 -1.799239 2.770886 -0.407755 8 7 0 -3.447462 3.818509 0.734384 9 7 0 8.667860 0.997776 -1.656625 10 6 0 -1.573646 -0.217559 -0.146181 11 6 0 -0.893208 -1.575613 0.259527 12 6 0 -1.443058 0.809678 1.014515 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817700 -2.546690 -0.933195 15 6 0 0.479824 -1.401656 0.870033 16 6 0 -3.987531 -0.910853 0.464963 17 6 0 -3.547702 -0.259438 -1.777332 18 6 0 2.665980 -0.992369 1.062387 19 6 0 -5.327033 -1.140549 0.184226 20 6 0 -4.884654 -0.475838 -2.111447 21 6 0 -3.105018 2.705787 1.373417 22 6 0 2.426222 -1.373315 2.361542 23 6 0 -5.752033 -0.912990 -1.119041 24 6 0 3.961031 -0.571659 0.497265 25 6 0 -2.625290 3.807667 -0.347732 26 6 0 5.140665 -0.577586 1.264726 27 6 0 4.032647 -0.150435 -0.842996 28 6 0 6.350620 -0.175596 0.717252 29 6 0 5.237868 0.253524 -1.401946 30 6 0 6.408401 0.244297 -0.624109 31 6 0 7.654298 0.659653 -1.193580 32 1 0 -1.532782 -2.017344 1.027981 33 1 0 -0.384593 1.023918 1.175020 34 1 0 -1.874204 0.421613 1.936213 35 1 0 -0.168684 -2.145080 -1.712373 36 1 0 -1.810729 -2.717983 -1.355538 37 1 0 -0.414596 -3.508379 -0.604812 38 1 0 -1.072614 1.231530 -1.347334 39 1 0 -2.850940 0.073836 -2.536594 40 1 0 -6.007276 -1.482869 0.954273 41 1 0 -5.250594 -0.311719 -3.118332 42 1 0 -3.526827 2.336766 2.297451 43 1 0 3.115726 -1.435886 3.190230 44 1 0 -2.626784 4.576572 -1.107840 45 1 0 5.120132 -0.901504 2.299362 46 1 0 3.127963 -0.143571 -1.438523 47 1 0 7.252044 -0.185735 1.319885 48 1 0 5.279108 0.576799 -2.436326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665514 4.289583 6.325971 0.000000 5 N 5.154516 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148370 4.820512 7 N 6.013201 4.803950 6.617495 2.799070 1.362829 8 N 7.242639 5.060967 6.487276 4.816536 2.198464 9 N 9.384216 12.887145 15.862221 9.585108 11.098329 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043827 3.891535 6.169417 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188619 5.935243 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662025 11.190139 5.228120 6.633305 25 C 7.157721 5.454377 6.714461 4.048715 2.101155 26 C 4.723088 8.749517 12.494542 6.593843 7.748193 27 C 4.999936 8.098329 11.140161 4.952729 6.723542 28 C 6.100935 10.027579 13.602952 7.517213 8.763892 29 C 6.319800 9.462835 12.364806 6.121587 7.868852 30 C 6.794755 10.355671 13.551110 7.320365 8.824335 31 C 8.222136 11.748095 14.813807 8.545902 10.059029 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336460 3.898425 7.469130 2.614710 2.077559 34 H 3.494505 2.318471 6.360189 3.368789 2.063774 35 H 4.399891 4.957172 6.961739 2.559143 5.235991 36 H 4.789106 3.900818 5.475180 3.133732 5.219708 37 H 3.803853 4.596843 7.096078 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952681 3.520259 6.183515 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236342 6.769730 44 H 8.089689 6.457728 7.224879 4.645755 3.142787 45 H 4.451947 8.718835 12.727477 7.086930 7.985435 46 H 4.934413 7.488655 10.224983 4.035246 6.088086 47 H 6.797116 10.879865 14.592181 8.552235 9.659621 48 H 7.142876 9.942603 12.487308 6.276457 8.179527 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689423 12.667063 0.000000 10 C 3.249778 3.008341 4.536124 10.423383 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594035 2.448685 3.626179 10.459495 1.555469 13 C 4.698920 3.474843 4.471523 11.875759 1.542525 14 C 3.052688 5.432874 7.086058 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370980 4.767717 12.973162 2.584762 17 C 5.536478 3.757090 4.790450 12.280680 2.561114 18 C 1.385124 6.021760 7.786289 6.883042 4.476091 19 C 6.879804 5.300480 5.331764 14.276491 3.879303 20 C 6.874014 4.792032 5.348429 13.639979 3.858983 21 C 6.070744 2.209495 1.328074 12.275956 3.633212 22 C 2.321374 6.534366 8.006425 7.792675 4.860390 23 C 7.429752 5.449904 5.579723 14.555870 4.346148 24 C 2.464449 6.721040 8.614846 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710847 4.165216 26 C 3.758694 7.884905 9.662444 4.843259 6.870389 27 C 2.843806 6.537159 8.613517 4.844128 5.649830 28 C 4.896247 8.738856 10.580906 3.518763 7.971277 29 C 4.232056 7.539656 9.628499 3.519036 6.942304 30 C 5.092854 8.590450 10.571591 2.595953 8.009669 31 C 6.490310 9.718241 11.702329 1.164493 9.328532 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966923 2.749237 4.169541 9.485030 2.168106 34 H 4.085544 3.319472 3.931722 11.152379 2.198918 35 H 2.834857 5.341111 7.231971 9.378974 2.853456 36 H 4.090497 5.570108 7.054955 11.121976 2.787628 37 H 3.281497 6.433136 8.042077 10.193270 3.518982 38 H 3.805197 1.944328 4.082391 9.748186 1.947732 39 H 5.318943 3.593343 5.007765 11.589252 2.725888 40 H 7.606463 6.136540 5.891146 15.110592 4.740157 41 H 7.619194 5.362978 5.929037 14.056127 4.728900 42 H 6.426024 3.239006 2.155235 12.889453 4.038667 43 H 3.364635 7.402656 8.758726 7.761502 5.882701 44 H 7.113765 2.106051 2.154522 11.860773 5.001758 45 H 4.121743 8.288102 9.906127 5.643002 7.159268 46 H 2.464423 5.816689 7.978460 5.660450 4.876551 47 H 5.861636 9.677400 11.439240 3.502120 8.946685 48 H 4.859214 7.683237 9.834384 3.502684 7.268838 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424706 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642335 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601769 7.088205 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732942 8.383777 6.649086 4.749559 27 C 5.245067 5.861358 7.107399 5.410734 4.137943 28 C 7.392063 7.861332 9.489640 7.728575 5.999401 29 C 6.610319 7.126245 8.378299 6.688111 5.526345 30 C 7.576700 8.040533 9.494644 7.752528 6.331639 31 C 8.953647 9.362697 10.795376 9.062185 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137684 2.884443 3.975233 6.451712 5.662735 43 H 4.967907 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385578 6.903220 8.649388 6.958011 4.881147 46 H 4.593902 5.274497 6.268391 4.647429 3.731602 47 H 8.330741 8.757220 10.470492 8.704668 6.895201 48 H 7.070925 7.559766 8.627070 7.013320 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831998 4.349224 6.861305 4.598459 5.043226 22 C 6.704261 7.352467 1.374921 8.056541 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851900 1.474285 9.310733 9.222836 25 C 4.978012 4.408621 7.281917 5.662793 5.154011 26 C 9.169223 9.211028 2.517350 10.538363 10.579031 27 C 8.161633 7.638491 2.491409 9.467793 9.012941 28 C 10.367334 10.208170 3.789829 11.729570 11.589782 29 C 9.484151 8.808535 3.773565 10.773881 10.173535 30 C 10.516457 10.035321 4.287112 11.844476 11.413320 31 C 11.863787 11.254790 5.718556 13.177786 12.623674 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899344 4.129751 4.834892 4.175145 5.123649 35 H 4.565929 3.870094 4.130782 5.587015 5.018566 36 H 3.364284 3.039643 5.372618 4.150128 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831621 7.138584 4.449514 5.403038 43 H 7.626205 8.394163 2.219616 8.966797 9.645494 44 H 5.868320 4.968229 7.983504 6.453390 5.624238 45 H 9.290567 9.600157 2.749768 10.661810 10.942219 46 H 7.405555 6.685262 2.681126 8.666847 8.047687 47 H 11.295341 11.235332 4.663577 12.666277 12.615769 48 H 9.823502 8.890789 4.640229 11.059240 10.223289 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838261 2.544370 9.852541 0.000000 25 C 2.099198 7.726611 5.714546 7.954379 0.000000 26 C 8.876014 3.033874 11.155524 1.407326 9.063141 27 C 8.001047 3.787493 9.818231 1.406719 7.761443 28 C 9.906664 4.420307 12.263357 2.432158 9.877628 29 C 9.127978 4.971499 11.055258 2.432743 8.693248 30 C 10.027671 5.233405 12.225402 2.812985 9.715018 31 C 11.248957 6.641132 13.498463 4.244445 10.784035 32 H 4.989912 4.226923 4.861212 5.705581 6.084153 33 H 3.204490 3.880108 6.150101 4.678639 3.884425 34 H 2.655014 4.679352 5.114030 6.091562 4.152819 35 H 6.455623 4.891415 5.748381 4.940921 6.582732 36 H 6.208032 5.794530 4.341406 6.430614 6.653066 37 H 7.054617 4.629039 5.957240 5.383773 7.647077 38 H 3.702240 5.725630 5.152480 5.656113 3.169620 39 H 4.720160 7.344006 3.376333 7.484912 4.333997 40 H 5.113084 8.550807 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147122 9.899199 5.615851 42 H 1.080712 7.014813 5.213911 8.232109 3.158055 43 H 7.691029 1.079840 9.873216 2.951862 8.542324 44 H 3.144070 8.542286 6.316850 8.513516 1.081194 45 H 9.029009 2.735621 11.396911 2.167918 9.443250 46 H 7.407827 4.055269 8.918992 2.150473 7.064137 47 H 10.753255 5.077790 13.250784 3.414148 10.783781 48 H 9.452000 5.912820 11.208960 3.415002 8.790919 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543414 8.420619 33 H 5.753375 4.996349 6.856491 6.232682 7.070321 34 H 7.117420 6.553025 8.336081 7.858316 8.671115 35 H 6.285645 4.731343 7.230717 5.922877 7.081772 36 H 7.731039 6.403128 8.795897 7.649492 8.767223 37 H 6.553293 5.577677 7.656594 6.836496 7.786928 38 H 6.978581 5.312991 7.832427 6.386052 7.580454 39 H 8.873563 7.092414 9.763116 8.169977 9.456324 40 H 11.188945 10.286185 12.429108 11.619815 12.634217 41 H 11.280963 9.559379 12.219590 10.642994 11.935764 42 H 9.202466 8.555362 10.313726 9.738856 10.565165 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619131 8.170848 10.320264 8.979310 10.031809 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254110 0.000000 34 H 10.032180 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100890 2.477809 4.869334 4.902254 1.773625 38 H 8.746982 4.050810 2.622737 3.475658 3.514518 39 H 10.606927 4.337830 4.556490 4.591402 3.577349 40 H 13.994366 4.506905 6.160136 4.655485 6.452804 41 H 13.083749 5.824362 6.625312 6.122599 5.582449 42 H 11.832902 4.954397 3.585674 2.555282 6.887870 43 H 6.648888 5.159656 4.729053 5.470124 5.943553 44 H 11.002285 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939140 7.127640 6.753671 46 H 4.603572 5.596179 4.531191 6.060524 3.866383 47 H 2.682162 8.978484 7.733205 9.167177 8.252322 48 H 2.681942 8.070492 6.731957 8.385288 6.132794 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582181 6.726573 8.406954 9.393129 44 H 7.344238 8.397216 3.696229 4.729293 7.238568 45 H 8.043303 6.772240 7.496554 9.374206 11.223478 46 H 5.570024 4.956484 4.420868 6.082788 9.537913 47 H 9.782843 8.574485 8.855655 10.817120 13.327633 48 H 7.892368 7.243023 6.477573 8.146208 11.963313 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901003 4.174065 9.359460 0.000000 45 H 11.715426 9.233433 2.257621 10.081322 0.000000 46 H 8.546944 8.024700 4.805786 7.450250 4.302904 47 H 13.267614 11.113177 4.708524 11.232304 2.452906 48 H 10.589108 10.151385 6.355254 8.959140 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349313946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3546 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2413 716. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000501 -0.000003377 -0.000002286 2 9 0.000000458 -0.000002869 -0.000000750 3 9 -0.000000109 0.000000816 -0.000000200 4 8 -0.000000291 0.000001602 0.000000662 5 7 -0.000000139 -0.000001154 0.000003015 6 7 0.000000145 -0.000000178 -0.000001239 7 7 -0.000000616 0.000000131 0.000004405 8 7 -0.000000615 -0.000001270 0.000005739 9 7 -0.000000379 0.000003475 -0.000000022 10 6 0.000000001 -0.000000040 0.000000109 11 6 0.000000301 -0.000000507 -0.000001746 12 6 -0.000000029 -0.000001441 0.000001441 13 6 -0.000000046 0.000000162 -0.000000038 14 6 0.000000213 0.000001111 -0.000003112 15 6 0.000000522 -0.000001018 -0.000002014 16 6 0.000000236 -0.000001197 -0.000000508 17 6 -0.000000270 0.000001807 0.000000426 18 6 0.000000220 -0.000000959 -0.000002011 19 6 0.000000173 -0.000001065 -0.000000477 20 6 -0.000000264 0.000002063 0.000000325 21 6 0.000000032 -0.000002633 0.000004260 22 6 0.000000691 -0.000002764 -0.000002091 23 6 -0.000000023 0.000000632 -0.000000170 24 6 0.000000102 -0.000000088 -0.000001320 25 6 -0.000000494 -0.000000001 0.000005474 26 6 0.000000244 -0.000000927 -0.000001518 27 6 -0.000000112 0.000001672 -0.000000682 28 6 0.000000180 0.000000003 -0.000001211 29 6 -0.000000303 0.000002588 -0.000000368 30 6 -0.000000123 0.000001768 -0.000000645 31 6 -0.000000433 0.000002660 -0.000000213 32 1 0.000000459 -0.000001614 -0.000002309 33 1 -0.000000003 -0.000001660 0.000001543 34 1 0.000000268 -0.000002867 0.000000983 35 1 0.000000015 0.000002223 -0.000002688 36 1 0.000000163 0.000001508 -0.000003185 37 1 0.000000406 0.000000720 -0.000004467 38 1 -0.000000401 0.000001562 0.000001926 39 1 -0.000000461 0.000002921 0.000000710 40 1 0.000000359 -0.000002179 -0.000000837 41 1 -0.000000486 0.000003342 0.000000593 42 1 -0.000000014 -0.000003572 0.000003847 43 1 0.000000782 -0.000003802 -0.000002215 44 1 -0.000000895 0.000001093 0.000006637 45 1 0.000000505 -0.000002311 -0.000001892 46 1 -0.000000201 0.000002343 -0.000000572 47 1 0.000000227 -0.000000691 -0.000001323 48 1 -0.000000498 0.000003983 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001811 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 0.000000043 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 19 20 21 46 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00236 0.00287 0.00331 0.00529 Eigenvalues --- 0.00705 0.00963 0.01398 0.01412 0.01472 Eigenvalues --- 0.01739 0.01750 0.01898 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02404 Eigenvalues --- 0.02445 0.02587 0.02922 0.03760 0.04404 Eigenvalues --- 0.04795 0.04909 0.05324 0.05505 0.05620 Eigenvalues --- 0.05626 0.05814 0.05869 0.06429 0.07101 Eigenvalues --- 0.07927 0.08331 0.08371 0.09405 0.12653 Eigenvalues --- 0.14116 0.15010 0.15679 0.15987 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16022 Eigenvalues --- 0.16030 0.16071 0.16130 0.16381 0.17080 Eigenvalues --- 0.17844 0.18912 0.19529 0.20066 0.21988 Eigenvalues --- 0.22436 0.22757 0.23047 0.23965 0.24015 Eigenvalues --- 0.24194 0.24344 0.24847 0.24926 0.24995 Eigenvalues --- 0.25100 0.25583 0.25775 0.26131 0.26347 Eigenvalues --- 0.27448 0.28070 0.28612 0.28903 0.30564 Eigenvalues --- 0.31201 0.31882 0.33106 0.34275 0.34429 Eigenvalues --- 0.34541 0.34649 0.34702 0.34837 0.35106 Eigenvalues --- 0.35309 0.35435 0.35460 0.35536 0.35633 Eigenvalues --- 0.35663 0.35676 0.35730 0.35942 0.36165 Eigenvalues --- 0.36216 0.40731 0.41119 0.41408 0.41608 Eigenvalues --- 0.42063 0.42787 0.43860 0.44195 0.45153 Eigenvalues --- 0.45655 0.46202 0.46305 0.46868 0.47118 Eigenvalues --- 0.47183 0.48200 0.48835 0.49376 0.50482 Eigenvalues --- 0.51220 0.53015 0.53726 0.54917 0.59365 Eigenvalues --- 0.62454 0.63499 1.25566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.61545575D-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: 0.19568 0.80432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 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-3.13877 D78 0.00297 0.00000 -0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D87 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D88 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D89 -3.09232 -0.00000 -0.00000 0.00000 -0.00000 -3.09232 D90 0.04980 -0.00000 -0.00000 0.00000 -0.00000 0.04980 D91 0.05064 -0.00000 -0.00000 0.00000 -0.00000 0.05064 D92 -3.09042 -0.00000 -0.00000 0.00000 -0.00000 -3.09043 D93 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 -0.00000 0.00000 -0.00000 0.00600 D103 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D104 -3.13611 -0.00000 -0.00000 -0.00000 -0.00000 -3.13612 D105 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D106 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.669239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571941 2 9 0 -3.577695 -1.139204 1.743116 3 9 0 -7.049516 -1.127864 -1.420463 4 8 0 -0.882468 0.274158 -1.279909 5 7 0 -2.122123 2.064593 0.712159 6 7 0 1.551499 -1.020740 0.240380 7 7 0 -1.799241 2.770888 -0.407751 8 7 0 -3.447467 3.818507 0.734387 9 7 0 8.667862 0.997770 -1.656627 10 6 0 -1.573646 -0.217558 -0.146180 11 6 0 -0.893207 -1.575612 0.259527 12 6 0 -1.443060 0.809678 1.014517 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817699 -2.546688 -0.933195 15 6 0 0.479824 -1.401655 0.870033 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547701 -0.259436 -1.777332 18 6 0 2.665980 -0.992367 1.062387 19 6 0 -5.327032 -1.140551 0.184224 20 6 0 -4.884652 -0.475837 -2.111449 21 6 0 -3.105021 2.705786 1.373419 22 6 0 2.426223 -1.373312 2.361542 23 6 0 -5.752032 -0.912991 -1.119043 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625293 3.807667 -0.347728 26 6 0 5.140665 -0.577581 1.264726 27 6 0 4.032649 -0.150441 -0.842999 28 6 0 6.350620 -0.175593 0.717252 29 6 0 5.237870 0.253516 -1.401949 30 6 0 6.408403 0.244294 -0.624111 31 6 0 7.654300 0.659648 -1.193582 32 1 0 -1.532782 -2.017344 1.027981 33 1 0 -0.384595 1.023918 1.175023 34 1 0 -1.874206 0.421612 1.936215 35 1 0 -0.168684 -2.145077 -1.712373 36 1 0 -1.810728 -2.717981 -1.355538 37 1 0 -0.414595 -3.508377 -0.604813 38 1 0 -1.072614 1.231532 -1.347331 39 1 0 -2.850939 0.073839 -2.536593 40 1 0 -6.007276 -1.482873 0.954270 41 1 0 -5.250592 -0.311717 -3.118334 42 1 0 -3.526831 2.336763 2.297452 43 1 0 3.115726 -1.435883 3.190231 44 1 0 -2.626787 4.576573 -1.107836 45 1 0 5.120131 -0.901495 2.299364 46 1 0 3.127966 -0.143580 -1.438526 47 1 0 7.252044 -0.185729 1.319886 48 1 0 5.279111 0.576787 -2.436330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154514 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760556 3.148370 4.820514 7 N 6.013199 4.803950 6.617495 2.799070 1.362829 8 N 7.242638 5.060967 6.487275 4.816536 2.198464 9 N 9.384216 12.887147 15.862221 9.585109 11.098335 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742054 2.980883 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094048 6.409839 2.842811 5.066816 15 C 1.766452 4.158680 7.874789 3.047366 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028648 4.436431 5.691537 19 C 6.573658 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043825 3.891534 6.169416 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188618 5.935242 23 C 7.538968 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662027 11.190139 5.228120 6.633308 25 C 7.157719 5.454377 6.714460 4.048714 2.101155 26 C 4.723088 8.749518 12.494541 6.593842 7.748193 27 C 4.999936 8.098331 11.140162 4.952731 6.723549 28 C 6.100935 10.027581 13.602951 7.517212 8.763893 29 C 6.319800 9.462837 12.364806 6.121589 7.868859 30 C 6.794755 10.355674 13.551110 7.320366 8.824340 31 C 8.222136 11.748097 14.813807 8.545903 10.059034 32 H 2.777836 2.337567 6.100854 3.316661 4.136336 33 H 3.336457 3.898425 7.469130 2.614710 2.077559 34 H 3.494504 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957171 6.961738 2.559143 5.235991 36 H 4.789107 3.900816 5.475179 3.133733 5.219708 37 H 3.803854 4.596842 7.096077 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968353 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520259 6.183514 4.903520 2.135518 43 H 2.455652 6.854491 11.166267 6.236340 6.769729 44 H 8.089687 6.457728 7.224879 4.645754 3.142787 45 H 4.451947 8.718835 12.727477 7.086928 7.985433 46 H 4.934414 7.488658 10.224983 4.035250 6.088096 47 H 6.797116 10.879866 14.592181 8.552234 9.659621 48 H 7.142876 9.942606 12.487308 6.276460 8.179537 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636467 10.689429 12.667071 0.000000 10 C 3.249779 3.008341 4.536124 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594037 2.448684 3.626179 10.459500 1.555469 13 C 4.698920 3.474843 4.471523 11.875760 1.542525 14 C 3.052687 5.432875 7.086058 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370980 4.767717 12.973163 2.584762 17 C 5.536478 3.757090 4.790449 12.280680 2.561114 18 C 1.385124 6.021760 7.786291 6.883042 4.476092 19 C 6.879804 5.300480 5.331764 14.276492 3.879303 20 C 6.874014 4.792032 5.348428 13.639979 3.858983 21 C 6.070746 2.209495 1.328074 12.275963 3.633212 22 C 2.321374 6.534364 8.006425 7.792674 4.860390 23 C 7.429752 5.449904 5.579723 14.555870 4.346148 24 C 2.464449 6.721042 8.614849 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710854 4.165216 26 C 3.758694 7.884904 9.662445 4.843259 6.870389 27 C 2.843806 6.537166 8.613525 4.844128 5.649832 28 C 4.896247 8.738857 10.580909 3.518763 7.971277 29 C 4.232056 7.539663 9.628508 3.519036 6.942307 30 C 5.092854 8.590454 10.571598 2.595953 8.009671 31 C 6.490310 9.718246 11.702337 1.164493 9.328533 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966925 2.749236 4.169541 9.485035 2.168106 34 H 4.085547 3.319472 3.931722 11.152384 2.198918 35 H 2.834856 5.341111 7.231970 9.378973 2.853456 36 H 4.090496 5.570109 7.054954 11.121974 2.787628 37 H 3.281496 6.433136 8.042077 10.193267 3.518982 38 H 3.805198 1.944328 4.082391 9.748189 1.947732 39 H 5.318942 3.593342 5.007764 11.589252 2.725888 40 H 7.606464 6.136541 5.891146 15.110594 4.740157 41 H 7.619194 5.362978 5.929036 14.056126 4.728900 42 H 6.426027 3.239006 2.155235 12.889460 4.038666 43 H 3.364635 7.402654 8.758726 7.761501 5.882700 44 H 7.113767 2.106051 2.154522 11.860780 5.001757 45 H 4.121743 8.288098 9.906124 5.643002 7.159267 46 H 2.464423 5.816699 7.978471 5.660450 4.876555 47 H 5.861636 9.677400 11.439241 3.502120 8.946684 48 H 4.859214 7.683247 9.834397 3.502684 7.268841 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487078 5.952248 4.305146 2.232441 19 C 4.455755 4.424706 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642335 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601772 7.088206 5.365000 3.598146 25 C 5.687580 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732943 8.383776 6.649086 4.749559 27 C 5.245067 5.861363 7.107401 5.410731 4.137943 28 C 7.392063 7.861334 9.489640 7.728575 5.999401 29 C 6.610319 7.126251 8.378301 6.688109 5.526345 30 C 7.576700 8.040537 9.494645 7.752526 6.331639 31 C 8.953647 9.362701 10.795377 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776300 39 H 3.791001 3.890240 2.135170 3.684034 4.987601 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975233 6.451711 5.662736 43 H 4.967907 5.528002 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385578 6.903218 8.649387 6.958012 4.881147 46 H 4.593902 5.274505 6.268393 4.647425 3.731602 47 H 8.330741 8.757221 10.470492 8.704669 6.895201 48 H 7.070925 7.559773 8.627072 7.013316 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831998 4.349223 6.861307 4.598459 5.043225 22 C 6.704262 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851900 1.474285 9.310734 9.222835 25 C 4.978012 4.408620 7.281918 5.662793 5.154010 26 C 9.169223 9.211027 2.517350 10.538363 10.579031 27 C 8.161634 7.638492 2.491409 9.467795 9.012941 28 C 10.367334 10.208170 3.789829 11.729570 11.589781 29 C 9.484152 8.808535 3.773565 10.773882 10.173535 30 C 10.516458 10.035321 4.287112 11.844477 11.413319 31 C 11.863789 11.254790 5.718556 13.177787 12.623674 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770675 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565927 3.870093 4.130781 5.587013 5.018564 36 H 3.364283 3.039643 5.372618 4.150126 3.879126 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757298 4.831620 7.138586 4.449513 5.403037 43 H 7.626206 8.394162 2.219616 8.966798 9.645494 44 H 5.868320 4.968228 7.983505 6.453390 5.624237 45 H 9.290567 9.600156 2.749768 10.661810 10.942218 46 H 7.405557 6.685263 2.681126 8.666849 8.047687 47 H 11.295342 11.235331 4.663577 12.666277 12.615768 48 H 9.823504 8.890790 4.640228 11.059242 10.223290 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129774 8.900013 0.000000 24 C 7.838265 2.544370 9.852541 0.000000 25 C 2.099198 7.726610 5.714546 7.954381 0.000000 26 C 8.876015 3.033873 11.155523 1.407326 9.063141 27 C 8.001054 3.787493 9.818231 1.406719 7.761450 28 C 9.906667 4.420307 12.263357 2.432158 9.877629 29 C 9.127986 4.971498 11.055258 2.432743 8.693257 30 C 10.027677 5.233405 12.225402 2.812985 9.715023 31 C 11.248963 6.641132 13.498463 4.244445 10.784041 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880108 6.150101 4.678642 3.884425 34 H 2.655013 4.679352 5.114030 6.091565 4.152819 35 H 6.455623 4.891416 5.748379 4.940920 6.582732 36 H 6.208031 5.794530 4.341405 6.430613 6.653066 37 H 7.054617 4.629040 5.957239 5.383771 7.647077 38 H 3.702240 5.725628 5.152480 5.656114 3.169620 39 H 4.720159 7.344005 3.376333 7.484911 4.333996 40 H 5.113084 8.550808 2.165304 10.020295 6.412708 41 H 5.821051 9.491549 2.147122 9.899198 5.615850 42 H 1.080712 7.014814 5.213911 8.232113 3.158055 43 H 7.691029 1.079840 9.873216 2.951862 8.542323 44 H 3.144070 8.542284 6.316850 8.513518 1.081194 45 H 9.029007 2.735620 11.396911 2.167918 9.443246 46 H 7.407837 4.055269 8.918993 2.150473 7.064148 47 H 10.753256 5.077790 13.250784 3.414148 10.783781 48 H 9.452010 5.912820 11.208961 3.415002 8.790930 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543414 8.420619 33 H 5.753376 4.996356 6.856493 6.232689 7.070326 34 H 7.117422 6.553030 8.336083 7.858322 8.671120 35 H 6.285646 4.731340 7.230717 5.922874 7.081770 36 H 7.731039 6.403125 8.795897 7.649490 8.767222 37 H 6.553293 5.577673 7.656594 6.836492 7.786925 38 H 6.978579 5.312995 7.832427 6.386056 7.580455 39 H 8.873562 7.092414 9.763114 8.169977 9.456323 40 H 11.188946 10.286187 12.429109 11.619816 12.634218 41 H 11.280962 9.559378 12.219589 10.642993 11.935763 42 H 9.202468 8.555370 10.313729 9.738864 10.565171 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619130 8.170856 10.320265 8.979318 10.031814 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388493 3.254110 0.000000 34 H 10.032184 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737026 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050810 2.622737 3.475658 3.514518 39 H 10.606927 4.337831 4.556490 4.591402 3.577348 40 H 13.994368 4.506905 6.160136 4.655486 6.452803 41 H 13.083748 5.824363 6.625312 6.122599 5.582448 42 H 11.832909 4.954396 3.585674 2.555282 6.887870 43 H 6.648888 5.159656 4.729052 5.470125 5.943554 44 H 11.002291 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939138 7.127639 6.753673 46 H 4.603572 5.596179 4.531200 6.060531 3.866378 47 H 2.682162 8.978484 7.733206 9.167178 8.252323 48 H 2.681942 8.070492 6.731966 8.385295 6.132791 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743397 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957009 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380117 4.748301 43 H 6.824789 5.582182 6.726572 8.406953 9.393130 44 H 7.344238 8.397216 3.696229 4.729292 7.238568 45 H 8.043304 6.772242 7.496551 9.374205 11.223478 46 H 5.570021 4.956478 4.420874 6.082789 9.537915 47 H 9.782844 8.574485 8.855654 10.817119 13.327633 48 H 7.892365 7.243017 6.477579 8.146209 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691130 0.000000 44 H 5.901003 4.174065 9.359458 0.000000 45 H 11.715425 9.233432 2.257621 10.081318 0.000000 46 H 8.546944 8.024709 4.805787 7.450260 4.302904 47 H 13.267613 11.113179 4.708524 11.232304 2.452906 48 H 10.589108 10.151396 6.355255 8.959152 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348850863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2549 2094. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003312 -0.000002375 2 9 0.000000456 -0.000002862 -0.000000780 3 9 -0.000000070 0.000000825 -0.000000193 4 8 -0.000000263 0.000001539 0.000000616 5 7 -0.000000194 -0.000001306 0.000003228 6 7 0.000000209 -0.000000102 -0.000001501 7 7 -0.000000451 0.000000274 0.000004034 8 7 -0.000000399 -0.000001533 0.000005728 9 7 -0.000000477 0.000003450 0.000000024 10 6 0.000000020 -0.000000060 0.000000091 11 6 0.000000259 -0.000000493 -0.000001826 12 6 0.000000038 -0.000001596 0.000001436 13 6 -0.000000012 0.000000179 0.000000015 14 6 0.000000209 0.000001090 -0.000003130 15 6 0.000000307 -0.000001109 -0.000001794 16 6 0.000000166 -0.000001233 -0.000000402 17 6 -0.000000291 0.000001816 0.000000340 18 6 0.000000303 -0.000001042 -0.000001601 19 6 0.000000189 -0.000001048 -0.000000505 20 6 -0.000000303 0.000002054 0.000000319 21 6 -0.000000237 -0.000002232 0.000004242 22 6 0.000000600 -0.000002796 -0.000002091 23 6 -0.000000055 0.000000621 -0.000000142 24 6 0.000000160 -0.000000091 -0.000001284 25 6 -0.000000706 0.000000073 0.000005689 26 6 0.000000275 -0.000000942 -0.000001491 27 6 -0.000000141 0.000001692 -0.000000743 28 6 0.000000122 -0.000000056 -0.000001088 29 6 -0.000000342 0.000002619 -0.000000453 30 6 -0.000000192 0.000001748 -0.000000603 31 6 -0.000000155 0.000002748 -0.000000346 32 1 0.000000455 -0.000001610 -0.000002294 33 1 0.000000047 -0.000001632 0.000001550 34 1 0.000000242 -0.000002871 0.000001001 35 1 0.000000021 0.000002232 -0.000002692 36 1 0.000000163 0.000001512 -0.000003179 37 1 0.000000406 0.000000724 -0.000004458 38 1 -0.000000425 0.000001618 0.000001950 39 1 -0.000000437 0.000002925 0.000000696 40 1 0.000000369 -0.000002172 -0.000000845 41 1 -0.000000483 0.000003342 0.000000587 42 1 0.000000031 -0.000003589 0.000003808 43 1 0.000000713 -0.000003791 -0.000002320 44 1 -0.000000865 0.000001043 0.000006641 45 1 0.000000510 -0.000002310 -0.000001936 46 1 -0.000000230 0.000002356 -0.000000592 47 1 0.000000248 -0.000000695 -0.000001332 48 1 -0.000000494 0.000004003 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000015 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 19 20 21 47 DE= 1.41D-11 DEPred=-1.67D-12 R=-8.45D+00 Trust test=-8.45D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00236 0.00274 0.00326 0.00525 Eigenvalues --- 0.00705 0.00963 0.01396 0.01417 0.01474 Eigenvalues --- 0.01740 0.01757 0.01898 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02132 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02402 Eigenvalues --- 0.02445 0.02592 0.02925 0.03763 0.04346 Eigenvalues --- 0.04791 0.04904 0.05323 0.05504 0.05599 Eigenvalues --- 0.05621 0.05802 0.05868 0.06436 0.07105 Eigenvalues --- 0.07960 0.08319 0.08372 0.09403 0.12617 Eigenvalues --- 0.14111 0.14952 0.15619 0.15987 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16022 Eigenvalues --- 0.16032 0.16068 0.16127 0.16382 0.17078 Eigenvalues --- 0.17835 0.18899 0.19492 0.20049 0.21979 Eigenvalues --- 0.22437 0.22746 0.22991 0.23941 0.23993 Eigenvalues --- 0.24198 0.24339 0.24850 0.24924 0.24993 Eigenvalues --- 0.25100 0.25588 0.25779 0.26131 0.26335 Eigenvalues --- 0.27455 0.28110 0.28606 0.28879 0.30495 Eigenvalues --- 0.31270 0.31793 0.33396 0.34258 0.34430 Eigenvalues --- 0.34542 0.34665 0.34703 0.34837 0.35118 Eigenvalues --- 0.35325 0.35436 0.35460 0.35536 0.35630 Eigenvalues --- 0.35667 0.35672 0.35747 0.35940 0.36150 Eigenvalues --- 0.36274 0.40737 0.41121 0.41398 0.41467 Eigenvalues --- 0.42061 0.42777 0.43853 0.44321 0.45219 Eigenvalues --- 0.45654 0.46187 0.46298 0.46904 0.47122 Eigenvalues --- 0.47185 0.48180 0.48854 0.49432 0.50474 Eigenvalues --- 0.51219 0.53042 0.53701 0.54929 0.59372 Eigenvalues --- 0.62686 0.63427 1.25535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.61423661D-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= 4.81763060D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 -0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.238622D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779806 2.571940 2 9 0 -3.577693 -1.139197 1.743119 3 9 0 -7.049519 -1.127863 -1.420455 4 8 0 -0.882468 0.274151 -1.279913 5 7 0 -2.122118 2.064593 0.712152 6 7 0 1.551498 -1.020741 0.240381 7 7 0 -1.799237 2.770884 -0.407761 8 7 0 -3.447458 3.818511 0.734378 9 7 0 8.667857 0.997785 -1.656621 10 6 0 -1.573646 -0.217561 -0.146182 11 6 0 -0.893208 -1.575614 0.259528 12 6 0 -1.443057 0.809678 1.014512 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817701 -2.546693 -0.933193 15 6 0 0.479823 -1.401658 0.870034 16 6 0 -3.987531 -0.910851 0.464965 17 6 0 -3.547703 -0.259441 -1.777331 18 6 0 2.665979 -0.992370 1.062388 19 6 0 -5.327033 -1.140546 0.184230 20 6 0 -4.884655 -0.475841 -2.111446 21 6 0 -3.105014 2.705790 1.373412 22 6 0 2.426222 -1.373318 2.361543 23 6 0 -5.752034 -0.912990 -1.119038 24 6 0 3.961030 -0.571659 0.497266 25 6 0 -2.625287 3.807666 -0.347740 26 6 0 5.140666 -0.577599 1.264723 27 6 0 4.032643 -0.150420 -0.842991 28 6 0 6.350621 -0.175607 0.717250 29 6 0 5.237864 0.253541 -1.401940 30 6 0 6.408400 0.244301 -0.624107 31 6 0 7.654296 0.659660 -1.193577 32 1 0 -1.532783 -2.017344 1.027982 33 1 0 -0.384591 1.023917 1.175016 34 1 0 -1.874202 0.421615 1.936211 35 1 0 -0.168684 -2.145085 -1.712371 36 1 0 -1.810730 -2.717986 -1.355535 37 1 0 -0.414598 -3.508382 -0.604808 38 1 0 -1.072613 1.231526 -1.347338 39 1 0 -2.850941 0.073830 -2.536595 40 1 0 -6.007276 -1.482865 0.954278 41 1 0 -5.250596 -0.311724 -3.118331 42 1 0 -3.526823 2.336771 2.297447 43 1 0 3.115726 -1.435889 3.190231 44 1 0 -2.626781 4.576570 -1.107849 45 1 0 5.120136 -0.901530 2.299355 46 1 0 3.127957 -0.143546 -1.438514 47 1 0 7.252047 -0.185756 1.319879 48 1 0 5.279101 0.576828 -2.436316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665516 4.289583 6.325971 0.000000 5 N 5.154519 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760556 3.148370 4.820510 7 N 6.013204 4.803950 6.617495 2.799070 1.362829 8 N 7.242642 5.060967 6.487276 4.816536 2.198464 9 N 9.384216 12.887142 15.862221 9.585107 11.098321 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742059 2.980882 6.412141 2.421866 1.458547 13 C 5.065581 2.381261 4.152925 2.433466 2.951292 14 C 3.921287 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310325 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691535 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043830 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188621 5.935244 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662023 11.190139 5.228120 6.633302 25 C 7.157724 5.454377 6.714461 4.048715 2.101155 26 C 4.723088 8.749517 12.494542 6.593846 7.748197 27 C 4.999936 8.098325 11.140160 4.952725 6.723529 28 C 6.100935 10.027579 13.602952 7.517215 8.763893 29 C 6.319800 9.462830 12.364804 6.121583 7.868839 30 C 6.794755 10.355669 13.551110 7.320364 8.824329 31 C 8.222136 11.748092 14.813807 8.545901 10.059022 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336463 3.898424 7.469130 2.614710 2.077559 34 H 3.494507 2.318470 6.360188 3.368789 2.063774 35 H 4.399890 4.957173 6.961741 2.559142 5.235991 36 H 4.789105 3.900819 5.475181 3.133732 5.219708 37 H 3.803850 4.596844 7.096078 3.870688 5.975622 38 H 5.272832 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952684 3.520259 6.183516 4.903521 2.135518 43 H 2.455652 6.854489 11.166266 6.236343 6.769731 44 H 8.089693 6.457728 7.224879 4.645755 3.142787 45 H 4.451947 8.718837 12.727479 7.086935 7.985446 46 H 4.934413 7.488649 10.224981 4.035237 6.088065 47 H 6.797116 10.879865 14.592183 8.552238 9.659627 48 H 7.142876 9.942597 12.487306 6.276450 8.179507 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975095 2.262440 0.000000 9 N 7.636467 10.689415 12.667053 0.000000 10 C 3.249778 3.008341 4.536125 10.423381 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594033 2.448685 3.626179 10.459489 1.555469 13 C 4.698919 3.474843 4.471524 11.875757 1.542525 14 C 3.052689 5.432874 7.086059 10.151970 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544669 4.370979 4.767717 12.973160 2.584762 17 C 5.536478 3.757091 4.790451 12.280679 2.561114 18 C 1.385124 6.021759 7.786288 6.883042 4.476091 19 C 6.879804 5.300480 5.331765 14.276489 3.879303 20 C 6.874014 4.792032 5.348430 13.639979 3.858983 21 C 6.070741 2.209495 1.328074 12.275947 3.633213 22 C 2.321374 6.534368 8.006426 7.792675 4.860391 23 C 7.429752 5.449904 5.579724 14.555869 4.346148 24 C 2.464449 6.721038 8.614842 5.408938 5.583193 25 C 6.411313 1.326980 1.359066 11.710837 4.165216 26 C 3.758694 7.884910 9.662449 4.843259 6.870390 27 C 2.843806 6.537145 8.613502 4.844129 5.649825 28 C 4.896247 8.738858 10.580908 3.518764 7.971278 29 C 4.232057 7.539641 9.628482 3.519036 6.942299 30 C 5.092854 8.590444 10.571583 2.595953 8.009667 31 C 6.490310 9.718234 11.702320 1.164493 9.328529 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966920 2.749237 4.169541 9.485023 2.168106 34 H 4.085542 3.319472 3.931722 11.152373 2.198918 35 H 2.834857 5.341111 7.231971 9.378977 2.853456 36 H 4.090497 5.570108 7.054956 11.121978 2.787628 37 H 3.281499 6.433136 8.042077 10.193274 3.518982 38 H 3.805196 1.944328 4.082391 9.748182 1.947732 39 H 5.318943 3.593343 5.007766 11.589252 2.725888 40 H 7.606463 6.136540 5.891146 15.110591 4.740157 41 H 7.619195 5.362978 5.929039 14.056128 4.728900 42 H 6.426021 3.239006 2.155235 12.889443 4.038667 43 H 3.364635 7.402658 8.758728 7.761501 5.882702 44 H 7.113763 2.106051 2.154522 11.860763 5.001758 45 H 4.121743 8.288114 9.906140 5.643002 7.159272 46 H 2.464424 5.816666 7.978436 5.660450 4.876543 47 H 5.861636 9.677407 11.439247 3.502120 8.946687 48 H 4.859214 7.683215 9.834360 3.502684 7.268831 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487076 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642336 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601767 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197910 6.732945 8.383778 6.649083 4.749559 27 C 5.245068 5.861347 7.107396 5.410739 4.137943 28 C 7.392063 7.861333 9.489641 7.728574 5.999401 29 C 6.610319 7.126235 8.378296 6.688116 5.526345 30 C 7.576700 8.040528 9.494643 7.752530 6.331639 31 C 8.953647 9.362692 10.795375 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662735 43 H 4.967907 5.528003 7.248546 5.805890 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385577 6.903228 8.649391 6.958005 4.881146 46 H 4.593902 5.274481 6.268385 4.647439 3.731602 47 H 8.330741 8.757224 10.470494 8.704665 6.895201 48 H 7.070925 7.559751 8.627065 7.013328 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349225 6.861303 4.598460 5.043227 22 C 6.704261 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851900 1.474285 9.310732 9.222836 25 C 4.978012 4.408622 7.281916 5.662793 5.154012 26 C 9.169223 9.211030 2.517350 10.538363 10.579033 27 C 8.161629 7.638489 2.491409 9.467791 9.012940 28 C 10.367334 10.208172 3.789829 11.729570 11.589784 29 C 9.484147 8.808532 3.773565 10.773878 10.173533 30 C 10.516455 10.035320 4.287112 11.844475 11.413320 31 C 11.863786 11.254790 5.718557 13.177784 12.623674 32 H 2.750836 3.875553 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899343 4.129751 4.834890 4.175144 5.123649 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545044 4.663343 4.312750 5.510104 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831622 7.138582 4.449514 5.403039 43 H 7.626205 8.394164 2.219616 8.966797 9.645494 44 H 5.868320 4.968230 7.983503 6.453390 5.624239 45 H 9.290569 9.600160 2.749768 10.661812 10.942222 46 H 7.405550 6.685257 2.681126 8.666843 8.047684 47 H 11.295343 11.235335 4.663577 12.666278 12.615771 48 H 9.823497 8.890786 4.640229 11.059237 10.223287 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838257 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714547 7.954376 0.000000 26 C 8.876018 3.033874 11.155525 1.407326 9.063146 27 C 8.001033 3.787492 9.818229 1.406719 7.761427 28 C 9.906665 4.420307 12.263358 2.432158 9.877630 29 C 9.127963 4.971498 11.055256 2.432743 8.693232 30 C 10.027664 5.233405 12.225401 2.812985 9.715011 31 C 11.248948 6.641132 13.498462 4.244445 10.784026 32 H 4.989913 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880110 6.150101 4.678635 3.884425 34 H 2.655014 4.679352 5.114030 6.091559 4.152819 35 H 6.455623 4.891415 5.748382 4.940922 6.582732 36 H 6.208033 5.794529 4.341407 6.430615 6.653066 37 H 7.054617 4.629038 5.957240 5.383775 7.647077 38 H 3.702240 5.725631 5.152480 5.656112 3.169620 39 H 4.720161 7.344007 3.376333 7.484913 4.333998 40 H 5.113084 8.550806 2.165304 10.020294 6.412707 41 H 5.821054 9.491550 2.147122 9.899199 5.615852 42 H 1.080712 7.014813 5.213912 8.232105 3.158055 43 H 7.691030 1.079840 9.873216 2.951862 8.542326 44 H 3.144070 8.542287 6.316851 8.513513 1.081194 45 H 9.029021 2.735621 11.396913 2.167918 9.443263 46 H 7.407805 4.055268 8.918989 2.150473 7.064113 47 H 10.753261 5.077790 13.250786 3.414148 10.783789 48 H 9.451978 5.912820 11.208958 3.415002 8.790894 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831094 6.161162 8.101642 7.543414 8.420619 33 H 5.753379 4.996336 6.856492 6.232670 7.070316 34 H 7.117422 6.553015 8.336081 7.858306 8.671110 35 H 6.285643 4.731349 7.230715 5.922882 7.081774 36 H 7.731036 6.403132 8.795896 7.649497 8.767225 37 H 6.553289 5.577687 7.656593 6.836505 7.786931 38 H 6.978584 5.312983 7.832429 6.386044 7.580451 39 H 8.873565 7.092412 9.763117 8.169975 9.456324 40 H 11.188946 10.286183 12.429108 11.619812 12.634216 41 H 11.280965 9.559378 12.219592 10.642993 11.935765 42 H 9.202469 8.555349 10.313726 9.738841 10.565157 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619136 8.170833 10.320267 8.979292 10.031801 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388482 3.254111 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326750 3.063759 4.292575 4.775865 0.000000 36 H 10.050943 2.499862 4.737025 4.549365 1.775348 37 H 9.100894 2.477809 4.869334 4.902254 1.773625 38 H 8.746978 4.050810 2.622736 3.475657 3.514518 39 H 10.606927 4.337829 4.556491 4.591402 3.577349 40 H 13.994365 4.506904 6.160136 4.655485 6.452806 41 H 13.083749 5.824361 6.625313 6.122599 5.582451 42 H 11.832894 4.954397 3.585674 2.555283 6.887871 43 H 6.648888 5.159656 4.729054 5.470125 5.943552 44 H 11.002276 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864602 5.939150 7.127647 6.753665 46 H 4.603572 5.596180 4.531171 6.060510 3.866394 47 H 2.682163 8.978484 7.733210 9.167180 8.252319 48 H 2.681942 8.070493 6.731940 8.385275 6.132803 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743396 2.432497 0.000000 40 H 4.946894 6.149107 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468371 7.230134 4.530912 5.380119 4.748302 43 H 6.824788 5.582180 6.726575 8.406955 9.393128 44 H 7.344238 8.397216 3.696229 4.729294 7.238568 45 H 8.043298 6.772232 7.496562 9.374210 11.223479 46 H 5.570033 4.956499 4.420852 6.082784 9.537910 47 H 9.782841 8.574480 8.855660 10.817123 13.327633 48 H 7.892376 7.243036 6.477560 8.146204 11.963309 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538360 7.691130 0.000000 44 H 5.901005 4.174065 9.359462 0.000000 45 H 11.715428 9.233444 2.257622 10.081336 0.000000 46 H 8.546942 8.024679 4.805786 7.450224 4.302904 47 H 13.267617 11.113182 4.708524 11.232313 2.452907 48 H 10.589107 10.151365 6.355254 8.959114 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350018244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2262 2106. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003293 -0.000002382 2 9 0.000000435 -0.000002852 -0.000000837 3 9 -0.000000077 0.000000826 -0.000000204 4 8 -0.000000265 0.000001538 0.000000665 5 7 -0.000000227 -0.000001223 0.000003239 6 7 0.000000179 -0.000000075 -0.000001591 7 7 -0.000000463 0.000000261 0.000004058 8 7 -0.000000466 -0.000001591 0.000005856 9 7 -0.000000446 0.000003453 0.000000009 10 6 -0.000000063 -0.000000065 0.000000080 11 6 0.000000263 -0.000000511 -0.000001855 12 6 0.000000056 -0.000001635 0.000001440 13 6 0.000000000 0.000000157 0.000000055 14 6 0.000000203 0.000001115 -0.000003104 15 6 0.000000275 -0.000001133 -0.000001749 16 6 0.000000230 -0.000001225 -0.000000400 17 6 -0.000000206 0.000001826 0.000000404 18 6 0.000000329 -0.000001067 -0.000001508 19 6 0.000000201 -0.000001049 -0.000000507 20 6 -0.000000306 0.000002070 0.000000263 21 6 -0.000000244 -0.000002240 0.000004235 22 6 0.000000546 -0.000002797 -0.000002104 23 6 -0.000000121 0.000000586 -0.000000071 24 6 0.000000198 -0.000000091 -0.000001262 25 6 -0.000000590 0.000000033 0.000005581 26 6 0.000000296 -0.000000929 -0.000001496 27 6 -0.000000125 0.000001701 -0.000000765 28 6 0.000000113 -0.000000010 -0.000001219 29 6 -0.000000207 0.000002626 -0.000000416 30 6 -0.000000137 0.000001755 -0.000000614 31 6 -0.000000351 0.000002690 -0.000000254 32 1 0.000000464 -0.000001604 -0.000002292 33 1 0.000000044 -0.000001630 0.000001543 34 1 0.000000248 -0.000002856 0.000000995 35 1 0.000000021 0.000002224 -0.000002699 36 1 0.000000169 0.000001514 -0.000003181 37 1 0.000000411 0.000000718 -0.000004464 38 1 -0.000000423 0.000001635 0.000001926 39 1 -0.000000449 0.000002933 0.000000677 40 1 0.000000369 -0.000002172 -0.000000850 41 1 -0.000000486 0.000003346 0.000000571 42 1 0.000000045 -0.000003587 0.000003785 43 1 0.000000703 -0.000003793 -0.000002326 44 1 -0.000000874 0.000001084 0.000006619 45 1 0.000000503 -0.000002303 -0.000001937 46 1 -0.000000254 0.000002346 -0.000000603 47 1 0.000000231 -0.000000693 -0.000001330 48 1 -0.000000507 0.000003984 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001810 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 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 19 20 21 48 Trust test= 0.00D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00238 0.00293 0.00328 0.00527 Eigenvalues --- 0.00704 0.00963 0.01396 0.01414 0.01473 Eigenvalues --- 0.01740 0.01752 0.01899 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02403 Eigenvalues --- 0.02445 0.02593 0.02924 0.03760 0.04387 Eigenvalues --- 0.04791 0.04913 0.05322 0.05505 0.05614 Eigenvalues --- 0.05621 0.05810 0.05863 0.06448 0.07110 Eigenvalues --- 0.07932 0.08319 0.08375 0.09403 0.12634 Eigenvalues --- 0.14093 0.14966 0.15645 0.15988 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16033 0.16068 0.16127 0.16383 0.17077 Eigenvalues --- 0.17838 0.18892 0.19518 0.20069 0.21978 Eigenvalues --- 0.22438 0.22755 0.23030 0.23963 0.24004 Eigenvalues --- 0.24191 0.24346 0.24847 0.24949 0.24996 Eigenvalues --- 0.25100 0.25592 0.25779 0.26134 0.26346 Eigenvalues --- 0.27500 0.28128 0.28626 0.28887 0.30518 Eigenvalues --- 0.31251 0.31769 0.33146 0.34276 0.34429 Eigenvalues --- 0.34542 0.34654 0.34704 0.34840 0.35125 Eigenvalues --- 0.35343 0.35435 0.35461 0.35535 0.35630 Eigenvalues --- 0.35669 0.35672 0.35737 0.35938 0.36138 Eigenvalues --- 0.36206 0.40731 0.41094 0.41407 0.41523 Eigenvalues --- 0.42065 0.42775 0.43868 0.44272 0.45185 Eigenvalues --- 0.45670 0.46205 0.46306 0.46904 0.47125 Eigenvalues --- 0.47178 0.48178 0.48827 0.49446 0.50642 Eigenvalues --- 0.51221 0.53099 0.53702 0.54939 0.59353 Eigenvalues --- 0.62444 0.63423 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.47689012D-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= 4.69172403D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 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1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000054 0.000004 NO Predicted change in Energy=-7.615822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764200 -1.779798 2.571932 2 9 0 -3.577693 -1.139220 1.743108 3 9 0 -7.049516 -1.127858 -1.420469 4 8 0 -0.882469 0.274173 -1.279904 5 7 0 -2.122128 2.064589 0.712178 6 7 0 1.551502 -1.020739 0.240372 7 7 0 -1.799248 2.770894 -0.407726 8 7 0 -3.447479 3.818498 0.734419 9 7 0 8.667873 0.997742 -1.656632 10 6 0 -1.573647 -0.217553 -0.146180 11 6 0 -0.893206 -1.575609 0.259516 12 6 0 -1.443063 0.809673 1.014526 13 6 0 -3.058494 -0.466912 -0.481490 14 6 0 -0.817697 -2.546676 -0.933214 15 6 0 0.479825 -1.401654 0.870023 16 6 0 -3.987530 -0.910859 0.464957 17 6 0 -3.547702 -0.259420 -1.777332 18 6 0 2.665981 -0.992365 1.062382 19 6 0 -5.327031 -1.140556 0.184217 20 6 0 -4.884654 -0.475821 -2.111449 21 6 0 -3.105030 2.705773 1.373442 22 6 0 2.426221 -1.373311 2.361536 23 6 0 -5.752032 -0.912985 -1.119047 24 6 0 3.961034 -0.571659 0.497261 25 6 0 -2.625304 3.807670 -0.347696 26 6 0 5.140651 -0.577506 1.264748 27 6 0 4.032669 -0.150521 -0.843026 28 6 0 6.350609 -0.175525 0.717273 29 6 0 5.237893 0.253429 -1.401977 30 6 0 6.408410 0.244280 -0.624115 31 6 0 7.654310 0.659626 -1.193587 32 1 0 -1.532779 -2.017349 1.027966 33 1 0 -0.384597 1.023915 1.175032 34 1 0 -1.874206 0.421599 1.936221 35 1 0 -0.168683 -2.145058 -1.712390 36 1 0 -1.810726 -2.717968 -1.355557 37 1 0 -0.414590 -3.508366 -0.604840 38 1 0 -1.072618 1.231548 -1.347319 39 1 0 -2.850941 0.073863 -2.536591 40 1 0 -6.007274 -1.482886 0.954261 41 1 0 -5.250593 -0.311692 -3.118333 42 1 0 -3.526839 2.336741 2.297472 43 1 0 3.115723 -1.435888 3.190225 44 1 0 -2.626800 4.576582 -1.107797 45 1 0 5.120104 -0.901350 2.299407 46 1 0 3.127998 -0.143716 -1.438573 47 1 0 7.252020 -0.185602 1.319926 48 1 0 5.279147 0.576637 -2.436378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466467 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154502 3.666862 6.246523 2.951395 0.000000 6 N 2.575303 5.346110 8.760558 3.148373 4.820520 7 N 6.013188 4.803950 6.617493 2.799070 1.362829 8 N 7.242625 5.060966 6.487268 4.816535 2.198464 9 N 9.384217 12.887154 15.862228 9.585120 11.098358 10 C 3.910789 2.904320 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397108 2.406579 3.868617 12 C 3.742043 2.980883 6.412140 2.421866 1.458547 13 C 5.065575 2.381261 4.152925 2.433465 2.951292 14 C 3.921294 4.094046 6.409838 2.842812 5.066816 15 C 1.766452 4.158678 7.874789 3.047365 4.337041 16 C 5.270042 1.361538 3.602454 3.753697 3.520531 17 C 6.310320 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282389 10.028648 4.436431 5.691538 19 C 6.573653 2.343145 2.354173 4.888685 4.563233 20 C 7.452783 4.123816 2.364156 4.155892 4.696605 21 C 6.043813 3.891533 6.169411 4.229976 1.347027 22 C 1.723894 6.040218 10.205557 5.188615 5.935235 23 C 7.538964 3.601509 1.349255 5.014764 5.039398 24 C 3.997950 7.662027 11.190141 5.228123 6.633314 25 C 7.157707 5.454376 6.714456 4.048714 2.101155 26 C 4.723088 8.749507 12.494537 6.593830 7.748159 27 C 4.999937 8.098347 11.140173 4.952758 6.723608 28 C 6.100935 10.027573 13.602949 7.517205 8.763870 29 C 6.319801 9.462852 12.364817 6.121615 7.868917 30 C 6.794756 10.355678 13.551114 7.320374 8.824358 31 C 8.222137 11.748102 14.813813 8.545913 10.059056 32 H 2.777836 2.337565 6.100854 3.316661 4.136335 33 H 3.336446 3.898425 7.469129 2.614709 2.077559 34 H 3.494491 2.318472 6.360189 3.368789 2.063774 35 H 4.399897 4.957169 6.961737 2.559144 5.235992 36 H 4.789110 3.900813 5.475179 3.133734 5.219708 37 H 3.803863 4.596840 7.096077 3.870689 5.975622 38 H 5.272820 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507279 4.507537 2.343985 3.879260 40 H 6.968348 2.577450 2.617566 5.860236 5.266644 41 H 8.409054 5.207399 2.604801 4.775308 5.486968 42 H 5.952667 3.520256 6.183508 4.903519 2.135518 43 H 2.455651 6.854486 11.166264 6.236338 6.769722 44 H 8.089676 6.457727 7.224874 4.645754 3.142787 45 H 4.451947 8.718814 12.727467 7.086904 7.985362 46 H 4.934415 7.488685 10.225001 4.035301 6.088199 47 H 6.797116 10.879851 14.592174 8.552218 9.659574 48 H 7.142877 9.942629 12.487325 6.276498 8.179626 6 7 8 9 10 6 N 0.000000 7 N 5.101376 0.000000 8 N 6.975106 2.262440 0.000000 9 N 7.636467 10.689456 12.667105 0.000000 10 C 3.249782 3.008341 4.536123 10.423394 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594042 2.448685 3.626179 10.459516 1.555469 13 C 4.698922 3.474842 4.471519 11.875767 1.542525 14 C 3.052686 5.432875 7.086056 10.151959 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767713 12.973170 2.584762 17 C 5.536480 3.757088 4.790444 12.280688 2.561113 18 C 1.385124 6.021761 7.786293 6.883043 4.476092 19 C 6.879806 5.300480 5.331759 14.276498 3.879303 20 C 6.874016 4.792030 5.348421 13.639986 3.858983 21 C 6.070752 2.209495 1.328074 12.275992 3.633211 22 C 2.321374 6.534358 8.006419 7.792676 4.860387 23 C 7.429754 5.449903 5.579716 14.555877 4.346148 24 C 2.464449 6.721050 8.614858 5.408938 5.583198 25 C 6.411324 1.326980 1.359066 11.710887 4.165215 26 C 3.758696 7.884869 9.662406 4.843259 6.870377 27 C 2.843804 6.537232 8.613597 4.844129 5.649855 28 C 4.896248 8.738832 10.580881 3.518764 7.971270 29 C 4.232055 7.539729 9.628582 3.519036 6.942328 30 C 5.092855 8.590475 10.571622 2.595953 8.009678 31 C 6.490311 9.718271 11.702367 1.164493 9.328542 32 H 3.335614 5.005945 6.148931 10.970467 2.149314 33 H 2.966931 2.749236 4.169542 9.485053 2.168106 34 H 4.085550 3.319472 3.931722 11.152398 2.198919 35 H 2.834856 5.341112 7.231970 9.378967 2.853457 36 H 4.090495 5.570109 7.054952 11.121969 2.787628 37 H 3.281492 6.433136 8.042075 10.193254 3.518982 38 H 3.805202 1.944328 4.082390 9.748205 1.947732 39 H 5.318945 3.593341 5.007759 11.589261 2.725889 40 H 7.606464 6.136540 5.891142 15.110599 4.740156 41 H 7.619196 5.362975 5.929029 14.056134 4.728899 42 H 6.426031 3.239005 2.155235 12.889487 4.038665 43 H 3.364635 7.402649 8.758720 7.761505 5.882697 44 H 7.113773 2.106051 2.154522 11.860816 5.001757 45 H 4.121747 8.288026 9.906040 5.643001 7.159244 46 H 2.464420 5.816816 7.978592 5.660450 4.876597 47 H 5.861638 9.677350 11.439183 3.502120 8.946669 48 H 4.859212 7.683351 9.834512 3.502684 7.268874 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398556 3.831269 4.512452 17 C 3.595477 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305148 2.232442 19 C 4.455755 4.424705 2.458297 4.853856 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946032 2.546792 3.675441 6.175822 5.474996 22 C 3.934210 4.642328 6.243913 4.770238 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601776 7.088208 5.364999 3.598146 25 C 5.687580 3.498761 4.298558 6.632344 6.185607 26 C 6.197913 6.732917 8.383768 6.649104 4.749561 27 C 5.245066 5.861408 7.107419 5.410706 4.137943 28 C 7.392065 7.861316 9.489634 7.728588 5.999402 29 C 6.610318 7.126293 8.378318 6.688086 5.526345 30 C 7.576700 8.040549 9.494651 7.752522 6.331640 31 C 8.953647 9.362716 10.795385 9.062178 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480855 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684036 4.987603 40 H 5.161876 5.107982 3.433495 5.623692 6.488154 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137682 2.884443 3.975229 6.451709 5.662735 43 H 4.967906 5.527996 7.248542 5.805893 3.511761 44 H 6.536387 4.482755 5.100534 7.351472 7.021553 45 H 6.385583 6.903164 8.649369 6.958047 4.881150 46 H 4.593898 5.274584 6.268424 4.647377 3.731601 47 H 8.330744 8.757186 10.470479 8.704691 6.895202 48 H 7.070922 7.559838 8.627099 7.013279 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831994 4.349219 6.861308 4.598455 5.043220 22 C 6.704258 7.352464 1.374921 8.056538 8.617539 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955864 7.851903 1.474285 9.310735 9.222838 25 C 4.978010 4.408616 7.281920 5.662791 5.154006 26 C 9.169214 9.211021 2.517350 10.538356 10.579026 27 C 8.161650 7.638508 2.491409 9.467808 9.012955 28 C 10.367328 10.208166 3.789830 11.729565 11.589778 29 C 9.484168 8.808551 3.773566 10.773895 10.173549 30 C 10.516463 10.035327 4.287113 11.844482 11.413325 31 C 11.863795 11.254798 5.718557 13.177792 12.623681 32 H 2.750836 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513162 3.658429 5.485827 5.770674 34 H 2.899345 4.129751 4.834893 4.175146 5.123650 35 H 4.565926 3.870093 4.130784 5.587012 5.018564 36 H 3.364281 3.039644 5.372619 4.150125 3.879127 37 H 4.545042 4.663344 4.312750 5.510101 5.607822 38 H 4.046105 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757294 4.831616 7.138587 4.449508 5.403031 43 H 7.626201 8.394160 2.219616 8.966795 9.645491 44 H 5.868318 4.968225 7.983507 6.453388 5.624233 45 H 9.290548 9.600142 2.749769 10.661795 10.942207 46 H 7.405584 6.685291 2.681126 8.666871 8.047710 47 H 11.295329 11.235322 4.663577 12.666266 12.615760 48 H 9.823527 8.890815 4.640229 11.059262 10.223311 21 22 23 24 25 21 C 0.000000 22 C 6.943341 0.000000 23 C 5.129769 8.900010 0.000000 24 C 7.838272 2.544370 9.852543 0.000000 25 C 2.099198 7.726604 5.714542 7.954390 0.000000 26 C 8.875979 3.033873 11.155518 1.407326 9.063102 27 C 8.001118 3.787494 9.818244 1.406719 7.761523 28 C 9.906641 4.420307 12.263353 2.432159 9.877602 29 C 9.128050 4.971500 11.055271 2.432744 8.693331 30 C 10.027698 5.233407 12.225407 2.812986 9.715048 31 C 11.248989 6.641133 13.498469 4.244445 10.784070 32 H 4.989910 4.226922 4.861212 5.705580 6.084152 33 H 3.204492 3.880101 6.150101 4.678647 3.884426 34 H 2.655014 4.679345 5.114031 6.091568 4.152819 35 H 6.455622 4.891420 5.748378 4.940921 6.582732 36 H 6.208029 5.794532 4.341405 6.430613 6.653065 37 H 7.054615 4.629045 5.957240 5.383769 7.647076 38 H 3.702240 5.725624 5.152480 5.656119 3.169619 39 H 4.720155 7.344004 3.376333 7.484915 4.333992 40 H 5.113080 8.550805 2.165304 10.020296 6.412705 41 H 5.821046 9.491548 2.147123 9.899201 5.615845 42 H 1.080712 7.014807 5.213905 8.232120 3.158055 43 H 7.691022 1.079840 9.873213 2.951864 8.542317 44 H 3.144070 8.542278 6.316846 8.513528 1.081194 45 H 9.028930 2.735619 11.396899 2.167918 9.443165 46 H 7.407945 4.055271 8.919014 2.150473 7.064273 47 H 10.753204 5.077789 13.250776 3.414148 10.783725 48 H 9.452110 5.912822 11.208981 3.415002 8.791048 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831097 6.161158 8.101645 7.543411 8.420619 33 H 5.753344 4.996409 6.856471 6.232738 7.070340 34 H 7.117395 6.553069 8.336065 7.858359 8.671130 35 H 6.285666 4.731314 7.230732 5.922850 7.081767 36 H 7.731056 6.403104 8.795909 7.649469 8.767218 37 H 6.553320 5.577632 7.656613 6.836454 7.786916 38 H 6.978559 5.313039 7.832413 6.386098 7.580468 39 H 8.873557 7.092432 9.763111 8.169996 9.456331 40 H 11.188938 10.286199 12.429103 11.619828 12.634222 41 H 11.280958 9.559391 12.219587 10.643006 11.935769 42 H 9.202432 8.555429 10.313704 9.738924 10.565190 43 H 2.923118 4.331290 4.262451 5.333452 5.311680 44 H 9.619090 8.170932 10.320236 8.979398 10.031840 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877357 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388509 3.254110 0.000000 34 H 10.032197 2.624874 1.777956 0.000000 35 H 8.326741 3.063759 4.292577 4.775867 0.000000 36 H 10.050934 2.499861 4.737026 4.549364 1.775348 37 H 9.100875 2.477809 4.869335 4.902255 1.773625 38 H 8.746999 4.050809 2.622735 3.475658 3.514519 39 H 10.606935 4.337832 4.556490 4.591403 3.577350 40 H 13.994373 4.506904 6.160136 4.655486 6.452801 41 H 13.083754 5.824363 6.625311 6.122599 5.582448 42 H 11.832933 4.954393 3.585675 2.555282 6.887869 43 H 6.648891 5.159654 4.729046 5.470117 5.943558 44 H 11.002324 7.017000 4.781237 5.205413 7.182501 45 H 4.589101 6.864609 5.939073 7.127585 6.753709 46 H 4.603572 5.596173 4.531293 6.060599 3.866322 47 H 2.682163 8.978487 7.733166 9.167144 8.252347 48 H 2.681942 8.070488 6.732038 8.385352 6.132751 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743399 2.432496 0.000000 40 H 4.946888 6.149104 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499081 4.304681 42 H 6.468365 7.230131 4.530911 5.380113 4.748296 43 H 6.824791 5.582186 6.726568 8.406953 9.393126 44 H 7.344237 8.397216 3.696229 4.729288 7.238565 45 H 8.043336 6.772298 7.496510 9.374192 11.223463 46 H 5.569978 4.956401 4.420956 6.082820 9.537935 47 H 9.782865 8.574521 8.855626 10.817110 13.327623 48 H 7.892331 7.242957 6.477644 8.146236 11.963334 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538357 7.691123 0.000000 44 H 5.900997 4.174065 9.359453 0.000000 45 H 11.715415 9.233356 2.257616 10.081235 0.000000 46 H 8.546965 8.024809 4.805791 7.450391 4.302904 47 H 13.267607 11.113128 4.708523 11.232245 2.452905 48 H 10.589128 10.151487 6.355259 8.959280 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690349 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347223797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3209 2895. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000467 -0.000003488 -0.000002404 2 9 0.000000426 -0.000002864 -0.000000746 3 9 -0.000000064 0.000000823 -0.000000169 4 8 -0.000000245 0.000001544 0.000000544 5 7 -0.000000102 -0.000001429 0.000002988 6 7 0.000000157 -0.000000261 -0.000001210 7 7 -0.000000544 0.000000167 0.000004381 8 7 -0.000000420 -0.000001208 0.000005451 9 7 -0.000000316 0.000003515 -0.000000038 10 6 0.000000207 0.000000008 0.000000243 11 6 0.000000276 -0.000000443 -0.000001720 12 6 -0.000000020 -0.000001294 0.000001435 13 6 -0.000000060 0.000000195 -0.000000248 14 6 0.000000255 0.000000996 -0.000003206 15 6 0.000000546 -0.000000898 -0.000001901 16 6 0.000000090 -0.000001309 -0.000000235 17 6 -0.000000470 0.000001804 0.000000225 18 6 0.000000202 -0.000000993 -0.000001991 19 6 0.000000158 -0.000001046 -0.000000491 20 6 -0.000000301 0.000002011 0.000000462 21 6 0.000000098 -0.000002516 0.000004232 22 6 0.000000678 -0.000002685 -0.000002064 23 6 0.000000087 0.000000706 -0.000000376 24 6 0.000000136 -0.000000106 -0.000001372 25 6 -0.000000807 0.000000090 0.000005743 26 6 0.000000315 -0.000000932 -0.000001536 27 6 -0.000000109 0.000001736 -0.000000810 28 6 0.000000152 -0.000000057 -0.000001194 29 6 -0.000000303 0.000002598 -0.000000245 30 6 -0.000000063 0.000001813 -0.000000723 31 6 -0.000000632 0.000002579 -0.000000150 32 1 0.000000459 -0.000001621 -0.000002301 33 1 -0.000000025 -0.000001654 0.000001564 34 1 0.000000241 -0.000002892 0.000000970 35 1 0.000000018 0.000002258 -0.000002670 36 1 0.000000152 0.000001512 -0.000003176 37 1 0.000000384 0.000000740 -0.000004455 38 1 -0.000000414 0.000001567 0.000001943 39 1 -0.000000411 0.000002908 0.000000781 40 1 0.000000355 -0.000002182 -0.000000819 41 1 -0.000000485 0.000003330 0.000000632 42 1 -0.000000078 -0.000003606 0.000003947 43 1 0.000000860 -0.000003769 -0.000002226 44 1 -0.000000868 0.000001033 0.000006643 45 1 0.000000475 -0.000002362 -0.000001868 46 1 -0.000000168 0.000002379 -0.000000528 47 1 0.000000230 -0.000000720 -0.000001329 48 1 -0.000000519 0.000004023 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000072 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 19 20 21 49 DE= 1.82D-10 DEPred=-7.62D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00239 0.00301 0.00329 0.00523 Eigenvalues --- 0.00703 0.00963 0.01393 0.01428 0.01477 Eigenvalues --- 0.01734 0.01754 0.01901 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02133 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02403 Eigenvalues --- 0.02445 0.02586 0.02925 0.03761 0.04282 Eigenvalues --- 0.04756 0.04873 0.05316 0.05502 0.05580 Eigenvalues --- 0.05620 0.05793 0.05891 0.06451 0.07114 Eigenvalues --- 0.07942 0.08319 0.08369 0.09402 0.12589 Eigenvalues --- 0.13999 0.14884 0.15547 0.15987 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16034 0.16066 0.16127 0.16371 0.17069 Eigenvalues --- 0.17840 0.18842 0.19391 0.20077 0.21975 Eigenvalues --- 0.22435 0.22750 0.22930 0.23917 0.23985 Eigenvalues --- 0.24178 0.24348 0.24856 0.24901 0.24994 Eigenvalues --- 0.25096 0.25586 0.25773 0.26127 0.26325 Eigenvalues --- 0.27409 0.28128 0.28582 0.28889 0.30370 Eigenvalues --- 0.31076 0.31801 0.33292 0.34267 0.34431 Eigenvalues --- 0.34541 0.34654 0.34699 0.34830 0.35108 Eigenvalues --- 0.35278 0.35435 0.35459 0.35537 0.35629 Eigenvalues --- 0.35660 0.35675 0.35728 0.35948 0.36158 Eigenvalues --- 0.36218 0.40662 0.41107 0.41398 0.41516 Eigenvalues --- 0.42086 0.42772 0.43823 0.44299 0.45175 Eigenvalues --- 0.45643 0.46181 0.46293 0.46881 0.47123 Eigenvalues --- 0.47167 0.48169 0.48817 0.49397 0.50413 Eigenvalues --- 0.51220 0.52959 0.53682 0.54976 0.59326 Eigenvalues --- 0.62459 0.63378 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.84125251D-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: 0.18615 0.81385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 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1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 0.00000 2.13341 A43 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 -0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 -0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 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0.00297 D79 0.00185 0.00000 0.00000 -0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14027 0.00000 0.00001 -0.00000 0.00001 -3.14026 D87 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09239 0.00000 0.00007 0.00000 0.00007 -3.09232 D90 0.04973 0.00000 0.00007 0.00000 0.00007 0.04980 D91 0.05057 0.00000 0.00007 0.00000 0.00007 0.05064 D92 -3.09050 0.00000 0.00007 0.00000 0.00007 -3.09043 D93 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 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D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.201265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779801 2.571940 2 9 0 -3.577694 -1.139203 1.743116 3 9 0 -7.049517 -1.127864 -1.420461 4 8 0 -0.882468 0.274157 -1.279910 5 7 0 -2.122122 2.064593 0.712158 6 7 0 1.551499 -1.020740 0.240379 7 7 0 -1.799241 2.770887 -0.407752 8 7 0 -3.447465 3.818507 0.734387 9 7 0 8.667862 0.997772 -1.656626 10 6 0 -1.573646 -0.217558 -0.146181 11 6 0 -0.893207 -1.575612 0.259526 12 6 0 -1.443059 0.809678 1.014516 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817699 -2.546688 -0.933196 15 6 0 0.479824 -1.401655 0.870033 16 6 0 -3.987531 -0.910854 0.464963 17 6 0 -3.547702 -0.259437 -1.777332 18 6 0 2.665980 -0.992368 1.062387 19 6 0 -5.327032 -1.140550 0.184225 20 6 0 -4.884654 -0.475838 -2.111447 21 6 0 -3.105020 2.705786 1.373419 22 6 0 2.426222 -1.373313 2.361542 23 6 0 -5.752033 -0.912991 -1.119041 24 6 0 3.961031 -0.571659 0.497265 25 6 0 -2.625293 3.807667 -0.347729 26 6 0 5.140664 -0.577581 1.264727 27 6 0 4.032649 -0.150441 -0.842998 28 6 0 6.350619 -0.175593 0.717253 29 6 0 5.237870 0.253517 -1.401948 30 6 0 6.408403 0.244295 -0.624110 31 6 0 7.654300 0.659649 -1.193581 32 1 0 -1.532782 -2.017344 1.027980 33 1 0 -0.384594 1.023918 1.175021 34 1 0 -1.874204 0.421612 1.936214 35 1 0 -0.168683 -2.145078 -1.712374 36 1 0 -1.810728 -2.717981 -1.355539 37 1 0 -0.414595 -3.508377 -0.604814 38 1 0 -1.072615 1.231532 -1.347333 39 1 0 -2.850940 0.073838 -2.536594 40 1 0 -6.007276 -1.482871 0.954272 41 1 0 -5.250593 -0.311718 -3.118332 42 1 0 -3.526829 2.336764 2.297452 43 1 0 3.115726 -1.435885 3.190230 44 1 0 -2.626787 4.576573 -1.107837 45 1 0 5.120130 -0.901495 2.299365 46 1 0 3.127966 -0.143579 -1.438526 47 1 0 7.252043 -0.185728 1.319887 48 1 0 5.279111 0.576788 -2.436329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154515 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760556 3.148371 4.820513 7 N 6.013200 4.803950 6.617494 2.799070 1.362829 8 N 7.242638 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887146 15.862222 9.585110 11.098333 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742055 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043825 3.891534 6.169416 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188619 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190139 5.228120 6.633307 25 C 7.157719 5.454377 6.714460 4.048715 2.101155 26 C 4.723088 8.749517 12.494541 6.593843 7.748192 27 C 4.999936 8.098330 11.140162 4.952732 6.723547 28 C 6.100935 10.027579 13.602952 7.517213 8.763892 29 C 6.319800 9.462836 12.364807 6.121590 7.868858 30 C 6.794755 10.355672 13.551110 7.320366 8.824338 31 C 8.222136 11.748096 14.813808 8.545904 10.059033 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336458 3.898425 7.469130 2.614710 2.077559 34 H 3.494504 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961739 2.559143 5.235991 36 H 4.789106 3.900817 5.475180 3.133733 5.219708 37 H 3.803854 4.596842 7.096077 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236341 6.769729 44 H 8.089688 6.457728 7.224878 4.645755 3.142787 45 H 4.451947 8.718834 12.727477 7.086929 7.985432 46 H 4.934414 7.488657 10.224984 4.035250 6.088094 47 H 6.797116 10.879864 14.592181 8.552235 9.659620 48 H 7.142876 9.942605 12.487310 6.276460 8.179535 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689428 12.667069 0.000000 10 C 3.249779 3.008341 4.536124 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594036 2.448685 3.626179 10.459498 1.555469 13 C 4.698920 3.474842 4.471523 11.875760 1.542525 14 C 3.052688 5.432874 7.086058 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767716 12.973163 2.584762 17 C 5.536478 3.757090 4.790449 12.280681 2.561114 18 C 1.385124 6.021760 7.786290 6.883042 4.476092 19 C 6.879804 5.300480 5.331763 14.276492 3.879303 20 C 6.874014 4.792032 5.348428 13.639980 3.858983 21 C 6.070745 2.209495 1.328074 12.275961 3.633212 22 C 2.321374 6.534365 8.006425 7.792675 4.860390 23 C 7.429752 5.449904 5.579722 14.555871 4.346148 24 C 2.464449 6.721042 8.614848 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710852 4.165216 26 C 3.758694 7.884904 9.662444 4.843259 6.870389 27 C 2.843806 6.537166 8.613524 4.844128 5.649832 28 C 4.896247 8.738856 10.580907 3.518763 7.971277 29 C 4.232056 7.539662 9.628506 3.519036 6.942306 30 C 5.092854 8.590454 10.571596 2.595953 8.009671 31 C 6.490310 9.718245 11.702335 1.164493 9.328533 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966924 2.749237 4.169541 9.485033 2.168106 34 H 4.085545 3.319472 3.931722 11.152382 2.198918 35 H 2.834856 5.341111 7.231971 9.378973 2.853457 36 H 4.090496 5.570109 7.054954 11.121975 2.787628 37 H 3.281496 6.433136 8.042077 10.193268 3.518982 38 H 3.805198 1.944328 4.082391 9.748189 1.947732 39 H 5.318943 3.593342 5.007765 11.589253 2.725888 40 H 7.606464 6.136540 5.891145 15.110593 4.740157 41 H 7.619194 5.362978 5.929036 14.056128 4.728900 42 H 6.426025 3.239006 2.155235 12.889458 4.038666 43 H 3.364635 7.402655 8.758726 7.761502 5.882701 44 H 7.113767 2.106051 2.154522 11.860779 5.001757 45 H 4.121743 8.288099 9.906123 5.643002 7.159267 46 H 2.464423 5.816698 7.978470 5.660450 4.876554 47 H 5.861636 9.677400 11.439239 3.502120 8.946684 48 H 4.859214 7.683246 9.834395 3.502684 7.268841 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601771 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732942 8.383777 6.649086 4.749559 27 C 5.245067 5.861362 7.107401 5.410732 4.137943 28 C 7.392063 7.861333 9.489640 7.728575 5.999401 29 C 6.610319 7.126249 8.378301 6.688109 5.526346 30 C 7.576700 8.040535 9.494645 7.752527 6.331639 31 C 8.953647 9.362700 10.795378 9.062184 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967907 5.528002 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385578 6.903217 8.649387 6.958012 4.881147 46 H 4.593902 5.274503 6.268393 4.647426 3.731602 47 H 8.330741 8.757219 10.470492 8.704669 6.895201 48 H 7.070925 7.559772 8.627072 7.013317 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704261 7.352467 1.374921 8.056541 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222836 25 C 4.978012 4.408620 7.281918 5.662793 5.154010 26 C 9.169223 9.211028 2.517350 10.538363 10.579031 27 C 8.161634 7.638493 2.491409 9.467795 9.012942 28 C 10.367334 10.208170 3.789829 11.729570 11.589782 29 C 9.484152 8.808536 3.773565 10.773882 10.173536 30 C 10.516458 10.035321 4.287112 11.844477 11.413320 31 C 11.863788 11.254791 5.718556 13.177787 12.623675 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770675 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587015 5.018565 36 H 3.364284 3.039643 5.372618 4.150128 3.879127 37 H 4.545043 4.663343 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831621 7.138584 4.449513 5.403037 43 H 7.626205 8.394163 2.219616 8.966797 9.645494 44 H 5.868319 4.968228 7.983505 6.453390 5.624237 45 H 9.290566 9.600157 2.749768 10.661809 10.942219 46 H 7.405557 6.685264 2.681126 8.666849 8.047689 47 H 11.295341 11.235332 4.663577 12.666276 12.615769 48 H 9.823504 8.890791 4.640229 11.059242 10.223291 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838263 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714546 7.954381 0.000000 26 C 8.876014 3.033873 11.155524 1.407326 9.063140 27 C 8.001053 3.787493 9.818232 1.406719 7.761449 28 C 9.906665 4.420307 12.263357 2.432158 9.877629 29 C 9.127984 4.971499 11.055259 2.432743 8.693256 30 C 10.027675 5.233405 12.225402 2.812985 9.715023 31 C 11.248961 6.641132 13.498464 4.244445 10.784040 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880108 6.150101 4.678641 3.884426 34 H 2.655014 4.679351 5.114030 6.091563 4.152819 35 H 6.455623 4.891416 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653066 37 H 7.054617 4.629040 5.957240 5.383772 7.647077 38 H 3.702240 5.725629 5.152480 5.656114 3.169620 39 H 4.720160 7.344006 3.376333 7.484913 4.333996 40 H 5.113084 8.550807 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147122 9.899199 5.615850 42 H 1.080712 7.014813 5.213911 8.232111 3.158055 43 H 7.691028 1.079840 9.873216 2.951862 8.542324 44 H 3.144070 8.542285 6.316850 8.513518 1.081194 45 H 9.029006 2.735621 11.396911 2.167918 9.443246 46 H 7.407835 4.055269 8.918994 2.150473 7.064147 47 H 10.753254 5.077790 13.250784 3.414148 10.783781 48 H 9.452008 5.912820 11.208962 3.415002 8.790929 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543414 8.420619 33 H 5.753375 4.996354 6.856491 6.232687 7.070324 34 H 7.117420 6.553028 8.336081 7.858320 8.671117 35 H 6.285646 4.731341 7.230717 5.922875 7.081771 36 H 7.731039 6.403126 8.795897 7.649490 8.767222 37 H 6.553293 5.577674 7.656595 6.836493 7.786926 38 H 6.978580 5.312995 7.832428 6.386056 7.580456 39 H 8.873563 7.092416 9.763116 8.169979 9.456325 40 H 11.188945 10.286187 12.429108 11.619816 12.634218 41 H 11.280963 9.559380 12.219590 10.642995 11.935765 42 H 9.202465 8.555368 10.313727 9.738862 10.565168 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619130 8.170856 10.320265 8.979318 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388491 3.254110 0.000000 34 H 10.032182 2.624874 1.777956 0.000000 35 H 8.326747 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100888 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050810 2.622736 3.475658 3.514519 39 H 10.606928 4.337830 4.556490 4.591402 3.577349 40 H 13.994367 4.506905 6.160136 4.655485 6.452804 41 H 13.083749 5.824362 6.625312 6.122599 5.582449 42 H 11.832906 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729052 5.470124 5.943553 44 H 11.002291 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939137 7.127637 6.753673 46 H 4.603572 5.596179 4.531198 6.060530 3.866379 47 H 2.682162 8.978484 7.733205 9.167176 8.252323 48 H 2.681942 8.070492 6.731963 8.385293 6.132791 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824789 5.582182 6.726573 8.406954 9.393129 44 H 7.344238 8.397216 3.696229 4.729293 7.238567 45 H 8.043305 6.772243 7.496553 9.374206 11.223477 46 H 5.570021 4.956479 4.420874 6.082790 9.537915 47 H 9.782844 8.574486 8.855655 10.817120 13.327633 48 H 7.892366 7.243018 6.477579 8.146210 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715425 9.233430 2.257621 10.081319 0.000000 46 H 8.546946 8.024708 4.805787 7.450260 4.302904 47 H 13.267614 11.113176 4.708524 11.232304 2.452906 48 H 10.589110 10.151393 6.355255 8.959152 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348905993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2363 2256. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000760 -0.000003290 -0.000002387 2 9 0.000000434 -0.000002854 -0.000000839 3 9 -0.000000108 0.000000820 -0.000000214 4 8 -0.000000257 0.000001534 0.000000637 5 7 -0.000000347 -0.000001213 0.000003357 6 7 0.000000162 -0.000000090 -0.000001600 7 7 -0.000000399 0.000000342 0.000003901 8 7 -0.000000452 -0.000001686 0.000005938 9 7 -0.000000415 0.000003467 -0.000000004 10 6 -0.000000075 -0.000000100 0.000000073 11 6 0.000000213 -0.000000471 -0.000001857 12 6 0.000000096 -0.000001710 0.000001437 13 6 -0.000000072 0.000000159 0.000000057 14 6 0.000000205 0.000001101 -0.000003120 15 6 0.000000290 -0.000001133 -0.000001756 16 6 0.000000245 -0.000001201 -0.000000470 17 6 -0.000000161 0.000001815 0.000000473 18 6 0.000000323 -0.000001059 -0.000001486 19 6 0.000000248 -0.000001048 -0.000000470 20 6 -0.000000301 0.000002076 0.000000238 21 6 -0.000000284 -0.000002190 0.000004264 22 6 0.000000539 -0.000002821 -0.000002072 23 6 -0.000000112 0.000000586 -0.000000050 24 6 0.000000194 -0.000000095 -0.000001256 25 6 -0.000000575 0.000000041 0.000005559 26 6 0.000000351 -0.000000922 -0.000001468 27 6 -0.000000130 0.000001714 -0.000000837 28 6 0.000000117 0.000000006 -0.000001261 29 6 -0.000000138 0.000002620 -0.000000378 30 6 -0.000000086 0.000001779 -0.000000647 31 6 -0.000000480 0.000002642 -0.000000199 32 1 0.000000474 -0.000001606 -0.000002299 33 1 0.000000049 -0.000001611 0.000001553 34 1 0.000000247 -0.000002854 0.000000991 35 1 0.000000018 0.000002226 -0.000002690 36 1 0.000000182 0.000001515 -0.000003173 37 1 0.000000408 0.000000725 -0.000004462 38 1 -0.000000420 0.000001632 0.000001944 39 1 -0.000000450 0.000002930 0.000000680 40 1 0.000000365 -0.000002173 -0.000000854 41 1 -0.000000499 0.000003348 0.000000558 42 1 0.000000069 -0.000003566 0.000003729 43 1 0.000000716 -0.000003785 -0.000002333 44 1 -0.000000872 0.000001071 0.000006624 45 1 0.000000493 -0.000002293 -0.000001929 46 1 -0.000000257 0.000002336 -0.000000599 47 1 0.000000214 -0.000000685 -0.000001322 48 1 -0.000000522 0.000003972 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001810 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 0.000000038 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 19 20 21 50 DE= -1.83D-10 DEPred=-4.20D-11 R= 4.35D+00 Trust test= 4.35D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00239 0.00299 0.00355 0.00529 Eigenvalues --- 0.00706 0.00963 0.01395 0.01409 0.01472 Eigenvalues --- 0.01732 0.01748 0.01899 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02120 0.02131 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02268 0.02405 Eigenvalues --- 0.02445 0.02598 0.02923 0.03758 0.04490 Eigenvalues --- 0.04792 0.04929 0.05324 0.05506 0.05621 Eigenvalues --- 0.05640 0.05821 0.05860 0.06468 0.07122 Eigenvalues --- 0.07920 0.08316 0.08378 0.09403 0.12658 Eigenvalues --- 0.14134 0.15013 0.15700 0.15986 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16022 Eigenvalues --- 0.16036 0.16069 0.16129 0.16382 0.17076 Eigenvalues --- 0.17819 0.18868 0.19581 0.20131 0.21982 Eigenvalues --- 0.22433 0.22756 0.23078 0.23977 0.24022 Eigenvalues --- 0.24179 0.24346 0.24847 0.24963 0.25000 Eigenvalues --- 0.25100 0.25591 0.25777 0.26148 0.26368 Eigenvalues --- 0.27502 0.28158 0.28664 0.28915 0.30590 Eigenvalues --- 0.31197 0.31786 0.32940 0.34289 0.34430 Eigenvalues --- 0.34542 0.34644 0.34712 0.34847 0.35133 Eigenvalues --- 0.35368 0.35435 0.35460 0.35537 0.35632 Eigenvalues --- 0.35664 0.35682 0.35718 0.35938 0.36126 Eigenvalues --- 0.36197 0.40715 0.41063 0.41440 0.41679 Eigenvalues --- 0.42069 0.42784 0.43880 0.44288 0.45160 Eigenvalues --- 0.45658 0.46231 0.46345 0.46905 0.47125 Eigenvalues --- 0.47194 0.48131 0.48843 0.49473 0.50829 Eigenvalues --- 0.51230 0.53183 0.53764 0.54965 0.59499 Eigenvalues --- 0.62166 0.63731 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.93615878D-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: 0.65551 0.34449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88948 0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 -0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A45 1.99849 0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92918 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.981466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571937 2 9 0 -3.577694 -1.139208 1.743114 3 9 0 -7.049517 -1.127861 -1.420463 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240377 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734399 9 7 0 8.667865 0.997764 -1.656627 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259522 12 6 0 -1.443060 0.809676 1.014519 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817699 -2.546685 -0.933203 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547702 -0.259432 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140551 0.184223 20 6 0 -4.884654 -0.475832 -2.111448 21 6 0 -3.105022 2.705782 1.373427 22 6 0 2.426222 -1.373313 2.361540 23 6 0 -5.752033 -0.912988 -1.119043 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625296 3.807668 -0.347718 26 6 0 5.140659 -0.577555 1.264734 27 6 0 4.032656 -0.150468 -0.843008 28 6 0 6.350615 -0.175569 0.717260 29 6 0 5.237878 0.253488 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654303 0.659643 -1.193582 32 1 0 -1.532781 -2.017346 1.027975 33 1 0 -0.384595 1.023917 1.175025 34 1 0 -1.874205 0.421607 1.936216 35 1 0 -0.168683 -2.145072 -1.712379 36 1 0 -1.810728 -2.717977 -1.355545 37 1 0 -0.414594 -3.508374 -0.604823 38 1 0 -1.072616 1.231537 -1.347329 39 1 0 -2.850941 0.073846 -2.536593 40 1 0 -6.007275 -1.482875 0.954268 41 1 0 -5.250594 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297460 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626791 4.576576 -1.107823 45 1 0 5.120121 -0.901445 2.299379 46 1 0 3.127977 -0.143627 -1.438542 47 1 0 7.252035 -0.185684 1.319901 48 1 0 5.279123 0.576737 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013197 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862224 9.585113 11.098340 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169416 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633309 25 C 7.157716 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593838 7.748180 27 C 4.999937 8.098336 11.140166 4.952741 6.723568 28 C 6.100935 10.027577 13.602951 7.517210 8.763883 29 C 6.319801 9.462842 12.364811 6.121598 7.868878 30 C 6.794755 10.355674 13.551112 7.320369 8.824344 31 C 8.222136 11.748097 14.813810 8.545906 10.059039 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957171 6.961739 2.559143 5.235992 36 H 4.789107 3.900816 5.475180 3.133733 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272826 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520259 6.183515 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236340 6.769727 44 H 8.089685 6.457728 7.224877 4.645755 3.142787 45 H 4.451947 8.718827 12.727473 7.086920 7.985407 46 H 4.934414 7.488667 10.224991 4.035268 6.088130 47 H 6.797116 10.879859 14.592179 8.552229 9.659603 48 H 7.142876 9.942613 12.487316 6.276473 8.179565 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689436 12.667079 0.000000 10 C 3.249780 3.008341 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594038 2.448685 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790449 12.280684 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348428 13.639982 3.858983 21 C 6.070747 2.209495 1.328074 12.275969 3.633212 22 C 2.321374 6.534363 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721045 8.614850 5.408937 5.583196 25 C 6.411319 1.326980 1.359066 11.710862 4.165216 26 C 3.758695 7.884892 9.662429 4.843259 6.870384 27 C 2.843805 6.537188 8.613548 4.844128 5.649840 28 C 4.896248 8.738847 10.580896 3.518763 7.971275 29 C 4.232056 7.539685 9.628531 3.519036 6.942314 30 C 5.092854 8.590460 10.571603 2.595953 8.009673 31 C 6.490310 9.718253 11.702343 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749237 4.169541 9.485039 2.168106 34 H 4.085547 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193264 3.518982 38 H 3.805199 1.944328 4.082391 9.748194 1.947732 39 H 5.318944 3.593342 5.007764 11.589256 2.725888 40 H 7.606464 6.136540 5.891145 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056130 4.728900 42 H 6.426027 3.239006 2.155235 12.889465 4.038667 43 H 3.364635 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860790 5.001758 45 H 4.121744 8.288073 9.906092 5.643002 7.159259 46 H 2.464422 5.816739 7.978511 5.660450 4.876569 47 H 5.861637 9.677382 11.439218 3.502120 8.946679 48 H 4.859213 7.683281 9.834433 3.502684 7.268852 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642332 6.243916 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732933 8.383773 6.649092 4.749560 27 C 5.245067 5.861378 7.107407 5.410723 4.137943 28 C 7.392063 7.861326 9.489638 7.728580 5.999401 29 C 6.610319 7.126264 8.378307 6.688102 5.526346 30 C 7.576700 8.040539 9.494647 7.752525 6.331639 31 C 8.953647 9.362704 10.795380 9.062182 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385579 6.903198 8.649381 6.958024 4.881148 46 H 4.593901 5.274531 6.268404 4.647409 3.731602 47 H 8.330742 8.757207 10.470487 8.704677 6.895201 48 H 7.070924 7.559794 8.627082 7.013305 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169220 9.211026 2.517350 10.538360 10.579029 27 C 8.161640 7.638498 2.491409 9.467799 9.012947 28 C 10.367332 10.208169 3.789829 11.729568 11.589781 29 C 9.484158 8.808542 3.773565 10.773887 10.173541 30 C 10.516459 10.035323 4.287112 11.844479 11.413322 31 C 11.863790 11.254793 5.718556 13.177788 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663343 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831621 7.138584 4.449514 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290560 9.600151 2.749769 10.661804 10.942214 46 H 7.405567 6.685273 2.681126 8.666857 8.047696 47 H 11.295337 11.235328 4.663577 12.666273 12.615766 48 H 9.823512 8.890800 4.640229 11.059249 10.223298 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954384 0.000000 26 C 8.876000 3.033873 11.155522 1.407326 9.063126 27 C 8.001074 3.787493 9.818236 1.406719 7.761474 28 C 9.906655 4.420307 12.263356 2.432158 9.877618 29 C 9.128005 4.971499 11.055264 2.432744 8.693280 30 C 10.027681 5.233406 12.225404 2.812985 9.715030 31 C 11.248968 6.641132 13.498465 4.244445 10.784049 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678642 3.884426 34 H 2.655013 4.679349 5.114030 6.091564 4.152818 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794531 4.341406 6.430614 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152480 5.656116 3.169620 39 H 4.720160 7.344005 3.376333 7.484913 4.333996 40 H 5.113084 8.550806 2.165304 10.020296 6.412707 41 H 5.821052 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014810 5.213911 8.232113 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542283 6.316849 8.513521 1.081194 45 H 9.028978 2.735620 11.396906 2.167918 9.443217 46 H 7.407873 4.055270 8.919001 2.150473 7.064190 47 H 10.753235 5.077789 13.250781 3.414148 10.783760 48 H 9.452042 5.912821 11.208969 3.415002 8.790969 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753364 4.996372 6.856484 6.232704 7.070329 34 H 7.117411 6.553042 8.336075 7.858333 8.671121 35 H 6.285653 4.731331 7.230722 5.922867 7.081770 36 H 7.731045 6.403118 8.795901 7.649483 8.767221 37 H 6.553303 5.577660 7.656602 6.836480 7.786923 38 H 6.978573 5.313010 7.832422 6.386071 7.580460 39 H 8.873561 7.092421 9.763114 8.169985 9.456327 40 H 11.188943 10.286191 12.429106 11.619821 12.634219 41 H 11.280961 9.559384 12.219589 10.642999 11.935767 42 H 9.202452 8.555388 10.313716 9.738882 10.565174 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619115 8.170881 10.320254 8.979344 10.031821 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254110 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746989 4.050810 2.622736 3.475658 3.514519 39 H 10.606930 4.337830 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655486 6.452804 41 H 13.083751 5.824362 6.625312 6.122599 5.582449 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470122 5.943554 44 H 11.002300 7.017001 4.781237 5.205413 7.182502 45 H 4.589101 6.864605 5.939114 7.127619 6.753685 46 H 4.603572 5.596177 4.531231 6.060553 3.866360 47 H 2.682162 8.978485 7.733190 9.167164 8.252332 48 H 2.681942 8.070491 6.731989 8.385313 6.132778 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743397 2.432496 0.000000 40 H 4.946891 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824789 5.582183 6.726572 8.406954 9.393128 44 H 7.344238 8.397216 3.696229 4.729292 7.238567 45 H 8.043315 6.772262 7.496538 9.374200 11.223472 46 H 5.570007 4.956452 4.420902 6.082801 9.537923 47 H 9.782852 8.574499 8.855644 10.817117 13.327629 48 H 7.892354 7.242998 6.477601 8.146219 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359457 0.000000 45 H 11.715422 9.233402 2.257618 10.081289 0.000000 46 H 8.546952 8.024742 4.805788 7.450305 4.302904 47 H 13.267612 11.113157 4.708523 11.232282 2.452906 48 H 10.589117 10.151424 6.355256 8.959195 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347988928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1653 827. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003317 -0.000002368 2 9 0.000000453 -0.000002861 -0.000000777 3 9 -0.000000068 0.000000825 -0.000000191 4 8 -0.000000270 0.000001552 0.000000619 5 7 -0.000000156 -0.000001335 0.000003197 6 7 0.000000188 -0.000000107 -0.000001469 7 7 -0.000000498 0.000000238 0.000004131 8 7 -0.000000430 -0.000001459 0.000005690 9 7 -0.000000462 0.000003454 0.000000017 10 6 0.000000039 -0.000000044 0.000000117 11 6 0.000000276 -0.000000495 -0.000001807 12 6 0.000000024 -0.000001540 0.000001434 13 6 -0.000000005 0.000000176 -0.000000008 14 6 0.000000213 0.000001088 -0.000003128 15 6 0.000000344 -0.000001101 -0.000001818 16 6 0.000000178 -0.000001241 -0.000000377 17 6 -0.000000322 0.000001817 0.000000317 18 6 0.000000329 -0.000001032 -0.000001651 19 6 0.000000161 -0.000001051 -0.000000521 20 6 -0.000000294 0.000002052 0.000000336 21 6 -0.000000164 -0.000002293 0.000004204 22 6 0.000000588 -0.000002791 -0.000002105 23 6 -0.000000037 0.000000628 -0.000000163 24 6 0.000000139 -0.000000089 -0.000001308 25 6 -0.000000692 0.000000077 0.000005670 26 6 0.000000266 -0.000000943 -0.000001491 27 6 -0.000000150 0.000001687 -0.000000723 28 6 0.000000125 -0.000000062 -0.000001076 29 6 -0.000000374 0.000002614 -0.000000444 30 6 -0.000000178 0.000001752 -0.000000611 31 6 -0.000000158 0.000002747 -0.000000344 32 1 0.000000453 -0.000001611 -0.000002295 33 1 0.000000030 -0.000001640 0.000001548 34 1 0.000000245 -0.000002872 0.000000999 35 1 0.000000021 0.000002231 -0.000002692 36 1 0.000000159 0.000001511 -0.000003182 37 1 0.000000405 0.000000724 -0.000004460 38 1 -0.000000416 0.000001609 0.000001937 39 1 -0.000000438 0.000002924 0.000000706 40 1 0.000000369 -0.000002174 -0.000000838 41 1 -0.000000480 0.000003340 0.000000596 42 1 0.000000009 -0.000003600 0.000003841 43 1 0.000000734 -0.000003787 -0.000002304 44 1 -0.000000869 0.000001052 0.000006638 45 1 0.000000508 -0.000002318 -0.000001933 46 1 -0.000000219 0.000002361 -0.000000582 47 1 0.000000252 -0.000000702 -0.000001330 48 1 -0.000000496 0.000004008 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001810 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 0.000000018 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 19 20 21 51 DE= 4.09D-12 DEPred=-8.98D-12 R=-4.56D-01 Trust test=-4.56D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00233 0.00263 0.00326 0.00521 Eigenvalues --- 0.00705 0.00964 0.01394 0.01420 0.01474 Eigenvalues --- 0.01742 0.01762 0.01903 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02268 0.02402 Eigenvalues --- 0.02445 0.02594 0.02926 0.03766 0.04388 Eigenvalues --- 0.04790 0.04904 0.05326 0.05504 0.05597 Eigenvalues --- 0.05621 0.05800 0.05872 0.06471 0.07111 Eigenvalues --- 0.07984 0.08318 0.08373 0.09404 0.12596 Eigenvalues --- 0.14103 0.14905 0.15595 0.15987 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16035 0.16066 0.16127 0.16372 0.17084 Eigenvalues --- 0.17835 0.18863 0.19485 0.20056 0.21980 Eigenvalues --- 0.22433 0.22752 0.22985 0.23947 0.23987 Eigenvalues --- 0.24194 0.24344 0.24852 0.24934 0.24994 Eigenvalues --- 0.25099 0.25590 0.25778 0.26140 0.26339 Eigenvalues --- 0.27523 0.28212 0.28645 0.28905 0.30470 Eigenvalues --- 0.31235 0.31823 0.33407 0.34300 0.34433 Eigenvalues --- 0.34542 0.34669 0.34706 0.34844 0.35123 Eigenvalues --- 0.35337 0.35435 0.35460 0.35537 0.35631 Eigenvalues --- 0.35667 0.35682 0.35741 0.35940 0.36143 Eigenvalues --- 0.36280 0.40739 0.41143 0.41399 0.41507 Eigenvalues --- 0.42075 0.42782 0.43846 0.44382 0.45215 Eigenvalues --- 0.45650 0.46216 0.46324 0.46931 0.47125 Eigenvalues --- 0.47189 0.48129 0.48844 0.49493 0.50575 Eigenvalues --- 0.51226 0.53038 0.53702 0.55025 0.59493 Eigenvalues --- 0.62574 0.63442 1.25550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.78381060D-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: 0.70834 0.29166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 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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=-1.131605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779801 2.571938 2 9 0 -3.577694 -1.139207 1.743114 3 9 0 -7.049517 -1.127862 -1.420462 4 8 0 -0.882469 0.274161 -1.279909 5 7 0 -2.122124 2.064592 0.712163 6 7 0 1.551500 -1.020740 0.240378 7 7 0 -1.799243 2.770889 -0.407746 8 7 0 -3.447468 3.818506 0.734395 9 7 0 8.667864 0.997765 -1.656627 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259523 12 6 0 -1.443060 0.809677 1.014518 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546685 -0.933201 15 6 0 0.479824 -1.401655 0.870030 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547702 -0.259433 -1.777332 18 6 0 2.665980 -0.992367 1.062386 19 6 0 -5.327032 -1.140551 0.184224 20 6 0 -4.884654 -0.475834 -2.111448 21 6 0 -3.105022 2.705783 1.373425 22 6 0 2.426222 -1.373313 2.361541 23 6 0 -5.752033 -0.912989 -1.119043 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625296 3.807668 -0.347721 26 6 0 5.140661 -0.577563 1.264732 27 6 0 4.032654 -0.150460 -0.843005 28 6 0 6.350617 -0.175576 0.717258 29 6 0 5.237876 0.253496 -1.401955 30 6 0 6.408404 0.244291 -0.624111 31 6 0 7.654302 0.659644 -1.193582 32 1 0 -1.532781 -2.017345 1.027976 33 1 0 -0.384595 1.023917 1.175024 34 1 0 -1.874205 0.421609 1.936215 35 1 0 -0.168683 -2.145073 -1.712378 36 1 0 -1.810728 -2.717978 -1.355544 37 1 0 -0.414594 -3.508375 -0.604820 38 1 0 -1.072616 1.231536 -1.347330 39 1 0 -2.850940 0.073844 -2.536593 40 1 0 -6.007275 -1.482875 0.954269 41 1 0 -5.250594 -0.311712 -3.118332 42 1 0 -3.526831 2.336759 2.297458 43 1 0 3.115725 -1.435886 3.190229 44 1 0 -2.626790 4.576575 -1.107827 45 1 0 5.120124 -0.901459 2.299375 46 1 0 3.127974 -0.143613 -1.438537 47 1 0 7.252037 -0.185697 1.319897 48 1 0 5.279120 0.576751 -2.436341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154512 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013198 4.803950 6.617494 2.799070 1.362829 8 N 7.242635 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862224 9.585113 11.098339 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043822 3.891534 6.169415 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633309 25 C 7.157717 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749514 12.494540 6.593840 7.748184 27 C 4.999936 8.098335 11.140165 4.952738 6.723562 28 C 6.100935 10.027578 13.602951 7.517211 8.763887 29 C 6.319800 9.462840 12.364810 6.121596 7.868873 30 C 6.794755 10.355674 13.551112 7.320368 8.824343 31 C 8.222136 11.748097 14.813810 8.545906 10.059038 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336456 3.898425 7.469129 2.614710 2.077559 34 H 3.494501 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957171 6.961739 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236341 6.769728 44 H 8.089686 6.457728 7.224878 4.645755 3.142787 45 H 4.451947 8.718829 12.727474 7.086923 7.985415 46 H 4.934414 7.488664 10.224989 4.035263 6.088120 47 H 6.797116 10.879861 14.592180 8.552231 9.659609 48 H 7.142876 9.942611 12.487314 6.276470 8.179557 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689435 12.667077 0.000000 10 C 3.249780 3.008342 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459502 1.555469 13 C 4.698921 3.474842 4.471523 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757090 4.790449 12.280683 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276493 3.879303 20 C 6.874015 4.792031 5.348428 13.639982 3.858983 21 C 6.070747 2.209495 1.328074 12.275968 3.633212 22 C 2.321374 6.534364 8.006423 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721044 8.614850 5.408938 5.583196 25 C 6.411318 1.326980 1.359066 11.710861 4.165216 26 C 3.758695 7.884896 9.662434 4.843259 6.870386 27 C 2.843805 6.537182 8.613542 4.844128 5.649838 28 C 4.896248 8.738850 10.580900 3.518763 7.971276 29 C 4.232056 7.539679 9.628524 3.519036 6.942312 30 C 5.092854 8.590459 10.571602 2.595953 8.009673 31 C 6.490310 9.718252 11.702342 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749237 4.169541 9.485038 2.168106 34 H 4.085546 3.319472 3.931722 11.152385 2.198918 35 H 2.834856 5.341112 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193265 3.518982 38 H 3.805199 1.944328 4.082391 9.748193 1.947732 39 H 5.318944 3.593342 5.007764 11.589255 2.725888 40 H 7.606464 6.136540 5.891145 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056130 4.728900 42 H 6.426027 3.239006 2.155235 12.889464 4.038666 43 H 3.364635 7.402654 8.758724 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860788 5.001758 45 H 4.121744 8.288081 9.906102 5.643002 7.159261 46 H 2.464422 5.816727 7.978500 5.660450 4.876565 47 H 5.861637 9.677388 11.439225 3.502120 8.946681 48 H 4.859213 7.683272 9.834423 3.502684 7.268849 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732936 8.383775 6.649090 4.749560 27 C 5.245067 5.861373 7.107406 5.410725 4.137943 28 C 7.392063 7.861328 9.489639 7.728578 5.999401 29 C 6.610319 7.126260 8.378305 6.688104 5.526346 30 C 7.576700 8.040539 9.494647 7.752526 6.331639 31 C 8.953647 9.362704 10.795379 9.062182 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385579 6.903204 8.649383 6.958021 4.881147 46 H 4.593901 5.274523 6.268401 4.647414 3.731602 47 H 8.330742 8.757211 10.470489 8.704674 6.895201 48 H 7.070924 7.559788 8.627079 7.013308 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662793 5.154010 26 C 9.169221 9.211027 2.517350 10.538361 10.579030 27 C 8.161638 7.638497 2.491409 9.467798 9.012946 28 C 10.367333 10.208169 3.789829 11.729569 11.589782 29 C 9.484156 8.808540 3.773565 10.773886 10.173540 30 C 10.516459 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254793 5.718557 13.177788 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018566 36 H 3.364284 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831620 7.138585 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624237 45 H 9.290562 9.600153 2.749768 10.661806 10.942216 46 H 7.405564 6.685271 2.681126 8.666855 8.047694 47 H 11.295338 11.235330 4.663577 12.666274 12.615767 48 H 9.823510 8.890798 4.640229 11.059247 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954383 0.000000 26 C 8.876005 3.033873 11.155522 1.407326 9.063131 27 C 8.001069 3.787493 9.818235 1.406719 7.761467 28 C 9.906659 4.420307 12.263356 2.432158 9.877622 29 C 9.128000 4.971499 11.055262 2.432744 8.693274 30 C 10.027680 5.233406 12.225404 2.812985 9.715029 31 C 11.248967 6.641132 13.498465 4.244445 10.784047 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880106 6.150101 4.678642 3.884426 34 H 2.655013 4.679350 5.114030 6.091564 4.152819 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152480 5.656116 3.169620 39 H 4.720159 7.344006 3.376333 7.484913 4.333996 40 H 5.113083 8.550806 2.165304 10.020295 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014811 5.213910 8.232113 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513521 1.081194 45 H 9.028987 2.735620 11.396908 2.167918 9.443226 46 H 7.407862 4.055270 8.918999 2.150473 7.064178 47 H 10.753241 5.077790 13.250782 3.414148 10.783767 48 H 9.452033 5.912820 11.208967 3.415002 8.790958 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753367 4.996367 6.856486 6.232699 7.070328 34 H 7.117414 6.553038 8.336077 7.858329 8.671121 35 H 6.285651 4.731334 7.230720 5.922869 7.081770 36 H 7.731043 6.403120 8.795900 7.649485 8.767221 37 H 6.553300 5.577664 7.656599 6.836484 7.786924 38 H 6.978575 5.313006 7.832424 6.386067 7.580459 39 H 8.873562 7.092420 9.763115 8.169983 9.456326 40 H 11.188944 10.286190 12.429107 11.619819 12.634219 41 H 11.280962 9.559383 12.219590 10.642998 11.935766 42 H 9.202456 8.555382 10.313720 9.738877 10.565173 43 H 2.923118 4.331288 4.262451 5.333449 5.311677 44 H 9.619120 8.170875 10.320258 8.979337 10.031820 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388495 3.254110 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050810 2.622736 3.475657 3.514519 39 H 10.606930 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506905 6.160136 4.655485 6.452804 41 H 13.083751 5.824362 6.625312 6.122599 5.582450 42 H 11.832912 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002299 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939122 7.127624 6.753681 46 H 4.603572 5.596177 4.531221 6.060547 3.866365 47 H 2.682162 8.978485 7.733195 9.167168 8.252329 48 H 2.681942 8.070491 6.731982 8.385307 6.132781 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946891 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748300 43 H 6.824789 5.582183 6.726572 8.406954 9.393128 44 H 7.344238 8.397216 3.696229 4.729292 7.238567 45 H 8.043312 6.772256 7.496542 9.374202 11.223474 46 H 5.570011 4.956460 4.420894 6.082798 9.537920 47 H 9.782849 8.574495 8.855648 10.817118 13.327630 48 H 7.892357 7.243004 6.477595 8.146217 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715423 9.233411 2.257619 10.081298 0.000000 46 H 8.546951 8.024732 4.805788 7.450292 4.302904 47 H 13.267613 11.113164 4.708523 11.232289 2.452906 48 H 10.589115 10.151416 6.355256 8.959183 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347998503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000589 -0.000003342 -0.000002353 2 9 0.000000466 -0.000002872 -0.000000731 3 9 -0.000000027 0.000000830 -0.000000176 4 8 -0.000000278 0.000001558 0.000000629 5 7 -0.000000065 -0.000001334 0.000003085 6 7 0.000000156 -0.000000140 -0.000001381 7 7 -0.000000561 0.000000142 0.000004300 8 7 -0.000000464 -0.000001337 0.000005618 9 7 -0.000000359 0.000003488 -0.000000030 10 6 0.000000107 -0.000000009 0.000000124 11 6 0.000000326 -0.000000514 -0.000001771 12 6 -0.000000020 -0.000001436 0.000001440 13 6 0.000000053 0.000000189 -0.000000036 14 6 0.000000223 0.000001093 -0.000003120 15 6 0.000000404 -0.000001070 -0.000001880 16 6 0.000000127 -0.000001265 -0.000000337 17 6 -0.000000419 0.000001816 0.000000223 18 6 0.000000323 -0.000000989 -0.000001790 19 6 0.000000103 -0.000001054 -0.000000567 20 6 -0.000000296 0.000002037 0.000000401 21 6 -0.000000076 -0.000002404 0.000004183 22 6 0.000000613 -0.000002780 -0.000002121 23 6 -0.000000007 0.000000651 -0.000000224 24 6 0.000000112 -0.000000088 -0.000001340 25 6 -0.000000699 0.000000091 0.000005667 26 6 0.000000257 -0.000000928 -0.000001519 27 6 -0.000000102 0.000001682 -0.000000701 28 6 0.000000166 -0.000000007 -0.000001196 29 6 -0.000000296 0.000002595 -0.000000376 30 6 -0.000000100 0.000001779 -0.000000656 31 6 -0.000000485 0.000002637 -0.000000192 32 1 0.000000438 -0.000001613 -0.000002296 33 1 0.000000010 -0.000001657 0.000001542 34 1 0.000000249 -0.000002879 0.000001001 35 1 0.000000021 0.000002232 -0.000002695 36 1 0.000000147 0.000001510 -0.000003187 37 1 0.000000403 0.000000728 -0.000004463 38 1 -0.000000414 0.000001585 0.000001936 39 1 -0.000000434 0.000002923 0.000000721 40 1 0.000000375 -0.000002175 -0.000000830 41 1 -0.000000466 0.000003339 0.000000620 42 1 -0.000000017 -0.000003611 0.000003889 43 1 0.000000763 -0.000003794 -0.000002256 44 1 -0.000000873 0.000001062 0.000006634 45 1 0.000000507 -0.000002306 -0.000001902 46 1 -0.000000205 0.000002345 -0.000000579 47 1 0.000000224 -0.000000688 -0.000001327 48 1 -0.000000500 0.000003983 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001810 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 0.000000035 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 19 20 21 52 DE= -1.00D-11 DEPred=-1.13D-12 R= 8.84D+00 Trust test= 8.84D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00237 0.00292 0.00332 0.00529 Eigenvalues --- 0.00702 0.00963 0.01400 0.01413 0.01473 Eigenvalues --- 0.01742 0.01755 0.01901 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02404 Eigenvalues --- 0.02445 0.02600 0.02926 0.03759 0.04478 Eigenvalues --- 0.04793 0.04911 0.05325 0.05506 0.05620 Eigenvalues --- 0.05623 0.05818 0.05872 0.06481 0.07115 Eigenvalues --- 0.07917 0.08328 0.08378 0.09404 0.12636 Eigenvalues --- 0.14122 0.14992 0.15690 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16023 Eigenvalues --- 0.16036 0.16071 0.16131 0.16405 0.17066 Eigenvalues --- 0.17829 0.18901 0.19541 0.20064 0.21988 Eigenvalues --- 0.22438 0.22765 0.23050 0.23979 0.24016 Eigenvalues --- 0.24191 0.24354 0.24861 0.24957 0.24998 Eigenvalues --- 0.25096 0.25596 0.25779 0.26147 0.26351 Eigenvalues --- 0.27583 0.28194 0.28693 0.28932 0.30617 Eigenvalues --- 0.31231 0.31807 0.32953 0.34303 0.34430 Eigenvalues --- 0.34542 0.34646 0.34710 0.34839 0.35123 Eigenvalues --- 0.35309 0.35435 0.35461 0.35537 0.35634 Eigenvalues --- 0.35662 0.35687 0.35712 0.35961 0.36131 Eigenvalues --- 0.36181 0.40739 0.41120 0.41429 0.41681 Eigenvalues --- 0.42102 0.42782 0.43852 0.44429 0.45178 Eigenvalues --- 0.45653 0.46227 0.46311 0.46916 0.47125 Eigenvalues --- 0.47183 0.48155 0.48802 0.49515 0.50614 Eigenvalues --- 0.51235 0.53030 0.53715 0.55038 0.59393 Eigenvalues --- 0.62280 0.63509 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.03665980D-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: 0.42251 0.57749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 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-3.13877 D78 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D87 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D88 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09234 -0.00000 -0.00000 -0.00000 -0.00000 -3.09234 D90 0.04978 -0.00000 -0.00000 0.00000 -0.00000 0.04978 D91 0.05062 -0.00000 -0.00000 0.00000 -0.00000 0.05062 D92 -3.09044 -0.00000 -0.00000 0.00000 -0.00000 -3.09045 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.269867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779801 2.571938 2 9 0 -3.577695 -1.139209 1.743114 3 9 0 -7.049516 -1.127861 -1.420466 4 8 0 -0.882468 0.274162 -1.279907 5 7 0 -2.122124 2.064591 0.712165 6 7 0 1.551500 -1.020740 0.240378 7 7 0 -1.799242 2.770889 -0.407744 8 7 0 -3.447468 3.818506 0.734397 9 7 0 8.667864 0.997764 -1.656629 10 6 0 -1.573646 -0.217557 -0.146179 11 6 0 -0.893207 -1.575611 0.259524 12 6 0 -1.443061 0.809676 1.014520 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546685 -0.933200 15 6 0 0.479824 -1.401655 0.870031 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547701 -0.259432 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327033 -1.140552 0.184221 20 6 0 -4.884652 -0.475832 -2.111449 21 6 0 -3.105023 2.705783 1.373426 22 6 0 2.426222 -1.373313 2.361540 23 6 0 -5.752032 -0.912989 -1.119045 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625294 3.807668 -0.347719 26 6 0 5.140660 -0.577558 1.264732 27 6 0 4.032654 -0.150465 -0.843007 28 6 0 6.350616 -0.175572 0.717258 29 6 0 5.237876 0.253491 -1.401957 30 6 0 6.408404 0.244291 -0.624112 31 6 0 7.654302 0.659643 -1.193584 32 1 0 -1.532781 -2.017346 1.027977 33 1 0 -0.384596 1.023916 1.175027 34 1 0 -1.874207 0.421608 1.936217 35 1 0 -0.168684 -2.145073 -1.712377 36 1 0 -1.810728 -2.717978 -1.355543 37 1 0 -0.414594 -3.508375 -0.604820 38 1 0 -1.072615 1.231536 -1.347327 39 1 0 -2.850939 0.073846 -2.536592 40 1 0 -6.007276 -1.482876 0.954266 41 1 0 -5.250592 -0.311709 -3.118334 42 1 0 -3.526833 2.336758 2.297458 43 1 0 3.115726 -1.435886 3.190228 44 1 0 -2.626788 4.576576 -1.107824 45 1 0 5.120122 -0.901451 2.299377 46 1 0 3.127975 -0.143621 -1.438540 47 1 0 7.252036 -0.185689 1.319898 48 1 0 5.279121 0.576742 -2.436345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665511 4.289583 6.325971 0.000000 5 N 5.154512 3.666862 6.246524 2.951395 0.000000 6 N 2.575303 5.346110 8.760556 3.148370 4.820515 7 N 6.013196 4.803951 6.617495 2.799070 1.362829 8 N 7.242635 5.060969 6.487275 4.816536 2.198464 9 N 9.384216 12.887149 15.862222 9.585111 11.098340 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980883 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520532 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028648 4.436430 5.691537 19 C 6.573658 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891536 6.169416 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188617 5.935241 23 C 7.538968 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190139 5.228120 6.633309 25 C 7.157716 5.454378 6.714460 4.048714 2.101155 26 C 4.723088 8.749516 12.494540 6.593837 7.748182 27 C 4.999936 8.098336 11.140164 4.952738 6.723565 28 C 6.100935 10.027579 13.602950 7.517209 8.763885 29 C 6.319800 9.462842 12.364808 6.121596 7.868875 30 C 6.794755 10.355675 13.551110 7.320367 8.824344 31 C 8.222136 11.748099 14.813808 8.545905 10.059039 32 H 2.777836 2.337567 6.100854 3.316661 4.136336 33 H 3.336454 3.898425 7.469129 2.614710 2.077559 34 H 3.494502 2.318471 6.360188 3.368789 2.063774 35 H 4.399893 4.957171 6.961737 2.559143 5.235991 36 H 4.789107 3.900815 5.475179 3.133734 5.219708 37 H 3.803856 4.596841 7.096077 3.870688 5.975622 38 H 5.272826 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507279 4.507537 2.343984 3.879260 40 H 6.968353 2.577450 2.617566 5.860236 5.266645 41 H 8.409057 5.207399 2.604801 4.775308 5.486969 42 H 5.952678 3.520260 6.183514 4.903520 2.135518 43 H 2.455652 6.854491 11.166268 6.236339 6.769728 44 H 8.089684 6.457729 7.224879 4.645754 3.142787 45 H 4.451947 8.718830 12.727474 7.086919 7.985411 46 H 4.934414 7.488667 10.224988 4.035264 6.088126 47 H 6.797116 10.879862 14.592178 8.552228 9.659605 48 H 7.142876 9.942613 12.487312 6.276470 8.179562 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689434 12.667077 0.000000 10 C 3.249780 3.008341 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594039 2.448684 3.626179 10.459504 1.555469 13 C 4.698920 3.474843 4.471523 11.875761 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923106 6.533919 8.898607 2.579053 16 C 5.544671 4.370980 4.767717 12.973165 2.584762 17 C 5.536478 3.757090 4.790449 12.280681 2.561114 18 C 1.385124 6.021760 7.786291 6.883042 4.476091 19 C 6.879805 5.300481 5.331764 14.276493 3.879303 20 C 6.874014 4.792032 5.348427 13.639980 3.858983 21 C 6.070747 2.209495 1.328074 12.275969 3.633212 22 C 2.321374 6.534362 8.006423 7.792675 4.860389 23 C 7.429753 5.449904 5.579723 14.555871 4.346148 24 C 2.464449 6.721043 8.614850 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710859 4.165216 26 C 3.758695 7.884892 9.662431 4.843259 6.870385 27 C 2.843805 6.537184 8.613545 4.844128 5.649838 28 C 4.896248 8.738847 10.580897 3.518763 7.971275 29 C 4.232056 7.539681 9.628527 3.519036 6.942312 30 C 5.092854 8.590458 10.571602 2.595953 8.009672 31 C 6.490310 9.718251 11.702342 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966927 2.749236 4.169541 9.485040 2.168106 34 H 4.085548 3.319472 3.931722 11.152388 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853456 36 H 4.090496 5.570109 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193264 3.518982 38 H 3.805198 1.944328 4.082390 9.748192 1.947732 39 H 5.318942 3.593342 5.007763 11.589252 2.725888 40 H 7.606464 6.136541 5.891147 15.110595 4.740157 41 H 7.619194 5.362977 5.929036 14.056127 4.728900 42 H 6.426028 3.239006 2.155235 12.889466 4.038667 43 H 3.364635 7.402653 8.758724 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860786 5.001758 45 H 4.121744 8.288075 9.906097 5.643002 7.159259 46 H 2.464422 5.816733 7.978505 5.660450 4.876567 47 H 5.861637 9.677382 11.439221 3.502120 8.946679 48 H 4.859213 7.683275 9.834428 3.502684 7.268850 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455756 4.424706 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175823 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601773 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732935 8.383774 6.649091 4.749560 27 C 5.245067 5.861377 7.107406 5.410724 4.137943 28 C 7.392063 7.861328 9.489638 7.728579 5.999401 29 C 6.610319 7.126263 8.378305 6.688102 5.526345 30 C 7.576700 8.040540 9.494646 7.752525 6.331639 31 C 8.953647 9.362705 10.795379 9.062182 7.744713 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162674 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623694 6.488156 41 H 5.656339 5.730207 3.432540 5.424063 7.066308 42 H 5.137684 2.884443 3.975233 6.451711 5.662737 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385579 6.903201 8.649381 6.958022 4.881147 46 H 4.593900 5.274529 6.268402 4.647411 3.731602 47 H 8.330742 8.757210 10.470487 8.704676 6.895201 48 H 7.070924 7.559792 8.627079 7.013306 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831998 4.349223 6.861307 4.598459 5.043224 22 C 6.704261 7.352466 1.374921 8.056542 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851900 1.474285 9.310734 9.222835 25 C 4.978013 4.408620 7.281918 5.662794 5.154010 26 C 9.169221 9.211025 2.517350 10.538361 10.579029 27 C 8.161639 7.638496 2.491409 9.467798 9.012944 28 C 10.367333 10.208168 3.789829 11.729569 11.589780 29 C 9.484157 8.808539 3.773565 10.773886 10.173538 30 C 10.516459 10.035321 4.287112 11.844478 11.413320 31 C 11.863790 11.254791 5.718556 13.177788 12.623674 32 H 2.750837 3.875555 4.322194 3.984600 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834895 4.175145 5.123649 35 H 4.565927 3.870093 4.130782 5.587013 5.018564 36 H 3.364282 3.039643 5.372618 4.150126 3.879127 37 H 4.545043 4.663344 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972882 5.106125 4.246248 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757298 4.831620 7.138586 4.449514 5.403036 43 H 7.626206 8.394162 2.219616 8.966799 9.645494 44 H 5.868320 4.968228 7.983504 6.453391 5.624237 45 H 9.290561 9.600151 2.749768 10.661806 10.942214 46 H 7.405565 6.685270 2.681126 8.666855 8.047693 47 H 11.295338 11.235328 4.663577 12.666274 12.615765 48 H 9.823511 8.890797 4.640229 11.059247 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129774 8.900013 0.000000 24 C 7.838266 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714546 7.954382 0.000000 26 C 8.876003 3.033873 11.155522 1.407326 9.063127 27 C 8.001072 3.787493 9.818234 1.406719 7.761469 28 C 9.906657 4.420307 12.263355 2.432158 9.877618 29 C 9.128003 4.971499 11.055261 2.432743 8.693276 30 C 10.027681 5.233406 12.225402 2.812985 9.715027 31 C 11.248968 6.641132 13.498464 4.244445 10.784046 32 H 4.989912 4.226923 4.861213 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678643 3.884426 34 H 2.655014 4.679352 5.114030 6.091566 4.152819 35 H 6.455623 4.891417 5.748379 4.940920 6.582732 36 H 6.208031 5.794530 4.341405 6.430613 6.653066 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702240 5.725627 5.152480 5.656114 3.169619 39 H 4.720158 7.344005 3.376333 7.484911 4.333995 40 H 5.113085 8.550808 2.165304 10.020296 6.412708 41 H 5.821051 9.491549 2.147122 9.899198 5.615849 42 H 1.080712 7.014813 5.213910 8.232115 3.158055 43 H 7.691028 1.079840 9.873216 2.951863 8.542321 44 H 3.144070 8.542282 6.316850 8.513519 1.081194 45 H 9.028983 2.735620 11.396907 2.167918 9.443220 46 H 7.407868 4.055270 8.918998 2.150473 7.064183 47 H 10.753238 5.077789 13.250781 3.414148 10.783761 48 H 9.452038 5.912820 11.208966 3.415002 8.790962 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753366 4.996372 6.856486 6.232704 7.070330 34 H 7.117414 6.553042 8.336078 7.858333 8.671123 35 H 6.285652 4.731332 7.230721 5.922867 7.081770 36 H 7.731044 6.403119 8.795901 7.649484 8.767221 37 H 6.553301 5.577661 7.656600 6.836481 7.786923 38 H 6.978572 5.313007 7.832421 6.386067 7.580458 39 H 8.873559 7.092418 9.763112 8.169981 9.456324 40 H 11.188944 10.286190 12.429108 11.619820 12.634219 41 H 11.280960 9.559381 12.219587 10.642996 11.935764 42 H 9.202456 8.555387 10.313720 9.738881 10.565175 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619115 8.170876 10.320252 8.979338 10.031818 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388497 3.254109 0.000000 34 H 10.032188 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292577 4.775866 0.000000 36 H 10.050938 2.499862 4.737026 4.549363 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746987 4.050810 2.622737 3.475658 3.514519 39 H 10.606927 4.337831 4.556490 4.591401 3.577349 40 H 13.994369 4.506906 6.160136 4.655485 6.452802 41 H 13.083748 5.824363 6.625312 6.122598 5.582448 42 H 11.832914 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470124 5.943554 44 H 11.002296 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939118 7.127623 6.753683 46 H 4.603572 5.596177 4.531228 6.060552 3.866362 47 H 2.682162 8.978485 7.733193 9.167168 8.252330 48 H 2.681942 8.070491 6.731987 8.385312 6.132779 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204871 4.743398 2.432496 0.000000 40 H 4.946889 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304680 42 H 6.468368 7.230133 4.530912 5.380116 4.748301 43 H 6.824789 5.582183 6.726571 8.406953 9.393131 44 H 7.344238 8.397216 3.696229 4.729292 7.238569 45 H 8.043314 6.772259 7.496538 9.374200 11.223474 46 H 5.570008 4.956455 4.420897 6.082797 9.537921 47 H 9.782850 8.574497 8.855644 10.817115 13.327631 48 H 7.892355 7.243000 6.477597 8.146215 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901002 4.174065 9.359456 0.000000 45 H 11.715421 9.233409 2.257619 10.081290 0.000000 46 H 8.546949 8.024739 4.805788 7.450297 4.302904 47 H 13.267610 11.113162 4.708523 11.232282 2.452906 48 H 10.589112 10.151422 6.355256 8.959187 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347841912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000697 -0.000003315 -0.000002365 2 9 0.000000453 -0.000002857 -0.000000804 3 9 -0.000000091 0.000000819 -0.000000199 4 8 -0.000000276 0.000001537 0.000000627 5 7 -0.000000204 -0.000001255 0.000003198 6 7 0.000000200 -0.000000111 -0.000001502 7 7 -0.000000460 0.000000241 0.000004071 8 7 -0.000000430 -0.000001513 0.000005741 9 7 -0.000000495 0.000003443 0.000000034 10 6 0.000000006 -0.000000061 0.000000092 11 6 0.000000256 -0.000000491 -0.000001822 12 6 0.000000025 -0.000001576 0.000001437 13 6 -0.000000030 0.000000172 0.000000016 14 6 0.000000205 0.000001095 -0.000003124 15 6 0.000000325 -0.000001101 -0.000001800 16 6 0.000000203 -0.000001224 -0.000000418 17 6 -0.000000266 0.000001812 0.000000374 18 6 0.000000309 -0.000001034 -0.000001615 19 6 0.000000197 -0.000001051 -0.000000495 20 6 -0.000000291 0.000002060 0.000000308 21 6 -0.000000204 -0.000002300 0.000004270 22 6 0.000000592 -0.000002794 -0.000002100 23 6 -0.000000062 0.000000619 -0.000000129 24 6 0.000000159 -0.000000089 -0.000001289 25 6 -0.000000670 0.000000059 0.000005655 26 6 0.000000254 -0.000000948 -0.000001499 27 6 -0.000000150 0.000001688 -0.000000718 28 6 0.000000119 -0.000000075 -0.000001047 29 6 -0.000000386 0.000002622 -0.000000476 30 6 -0.000000217 0.000001737 -0.000000587 31 6 -0.000000076 0.000002774 -0.000000383 32 1 0.000000458 -0.000001608 -0.000002300 33 1 0.000000036 -0.000001629 0.000001551 34 1 0.000000248 -0.000002870 0.000000993 35 1 0.000000022 0.000002230 -0.000002693 36 1 0.000000167 0.000001513 -0.000003177 37 1 0.000000406 0.000000724 -0.000004459 38 1 -0.000000416 0.000001619 0.000001943 39 1 -0.000000439 0.000002923 0.000000699 40 1 0.000000368 -0.000002173 -0.000000842 41 1 -0.000000487 0.000003343 0.000000578 42 1 0.000000030 -0.000003583 0.000003803 43 1 0.000000720 -0.000003790 -0.000002312 44 1 -0.000000867 0.000001055 0.000006631 45 1 0.000000513 -0.000002310 -0.000001939 46 1 -0.000000222 0.000002360 -0.000000591 47 1 0.000000258 -0.000000695 -0.000001333 48 1 -0.000000487 0.000004007 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001810 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 0.000000019 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 19 20 21 53 DE= 3.27D-11 DEPred=-1.27D-12 R=-2.58D+01 Trust test=-2.58D+01 RLast= 8.87D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00236 0.00275 0.00322 0.00523 Eigenvalues --- 0.00701 0.00964 0.01397 0.01422 0.01475 Eigenvalues --- 0.01743 0.01761 0.01905 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02402 Eigenvalues --- 0.02445 0.02599 0.02927 0.03764 0.04412 Eigenvalues --- 0.04790 0.04899 0.05325 0.05503 0.05601 Eigenvalues --- 0.05621 0.05804 0.05869 0.06485 0.07121 Eigenvalues --- 0.07958 0.08317 0.08378 0.09403 0.12588 Eigenvalues --- 0.14102 0.14902 0.15618 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16025 Eigenvalues --- 0.16037 0.16069 0.16129 0.16394 0.17076 Eigenvalues --- 0.17826 0.18881 0.19490 0.20059 0.21979 Eigenvalues --- 0.22438 0.22744 0.22976 0.23949 0.23992 Eigenvalues --- 0.24192 0.24346 0.24859 0.24924 0.24994 Eigenvalues --- 0.25097 0.25595 0.25779 0.26147 0.26348 Eigenvalues --- 0.27574 0.28216 0.28677 0.28916 0.30536 Eigenvalues --- 0.31267 0.31807 0.33311 0.34288 0.34432 Eigenvalues --- 0.34543 0.34661 0.34709 0.34839 0.35124 Eigenvalues --- 0.35314 0.35435 0.35462 0.35537 0.35633 Eigenvalues --- 0.35668 0.35685 0.35739 0.35955 0.36149 Eigenvalues --- 0.36218 0.40733 0.41153 0.41414 0.41496 Eigenvalues --- 0.42087 0.42781 0.43894 0.44398 0.45247 Eigenvalues --- 0.45656 0.46205 0.46301 0.46942 0.47126 Eigenvalues --- 0.47181 0.48149 0.48817 0.49530 0.50480 Eigenvalues --- 0.51230 0.53009 0.53697 0.55042 0.59415 Eigenvalues --- 0.62517 0.63442 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.04408371D-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: 0.66117 0.33883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 -0.00000 0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 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D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.833647D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571938 2 9 0 -3.577695 -1.139208 1.743114 3 9 0 -7.049517 -1.127861 -1.420464 4 8 0 -0.882468 0.274161 -1.279908 5 7 0 -2.122124 2.064592 0.712164 6 7 0 1.551500 -1.020740 0.240378 7 7 0 -1.799242 2.770888 -0.407745 8 7 0 -3.447467 3.818506 0.734396 9 7 0 8.667864 0.997766 -1.656628 10 6 0 -1.573646 -0.217557 -0.146180 11 6 0 -0.893207 -1.575612 0.259524 12 6 0 -1.443061 0.809676 1.014519 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546686 -0.933201 15 6 0 0.479824 -1.401656 0.870030 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547701 -0.259432 -1.777332 18 6 0 2.665980 -0.992368 1.062385 19 6 0 -5.327033 -1.140551 0.184222 20 6 0 -4.884653 -0.475833 -2.111449 21 6 0 -3.105021 2.705783 1.373425 22 6 0 2.426222 -1.373314 2.361540 23 6 0 -5.752033 -0.912989 -1.119044 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625294 3.807668 -0.347720 26 6 0 5.140660 -0.577560 1.264732 27 6 0 4.032654 -0.150463 -0.843006 28 6 0 6.350616 -0.175573 0.717258 29 6 0 5.237876 0.253493 -1.401956 30 6 0 6.408404 0.244292 -0.624112 31 6 0 7.654302 0.659645 -1.193583 32 1 0 -1.532781 -2.017346 1.027977 33 1 0 -0.384595 1.023916 1.175026 34 1 0 -1.874206 0.421608 1.936216 35 1 0 -0.168684 -2.145073 -1.712378 36 1 0 -1.810728 -2.717978 -1.355543 37 1 0 -0.414594 -3.508375 -0.604820 38 1 0 -1.072615 1.231536 -1.347328 39 1 0 -2.850940 0.073845 -2.536593 40 1 0 -6.007276 -1.482875 0.954268 41 1 0 -5.250593 -0.311710 -3.118333 42 1 0 -3.526831 2.336759 2.297458 43 1 0 3.115726 -1.435887 3.190228 44 1 0 -2.626788 4.576575 -1.107826 45 1 0 5.120123 -0.901454 2.299376 46 1 0 3.127974 -0.143618 -1.438539 47 1 0 7.252036 -0.185692 1.319898 48 1 0 5.279120 0.576746 -2.436343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665512 4.289583 6.325971 0.000000 5 N 5.154512 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013197 4.803951 6.617494 2.799069 1.362829 8 N 7.242636 5.060969 6.487275 4.816536 2.198464 9 N 9.384216 12.887149 15.862223 9.585111 11.098338 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742053 2.980883 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436431 5.691537 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891536 6.169416 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188617 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190139 5.228120 6.633308 25 C 7.157717 5.454378 6.714460 4.048714 2.101155 26 C 4.723088 8.749515 12.494540 6.593838 7.748182 27 C 4.999936 8.098335 11.140164 4.952738 6.723563 28 C 6.100935 10.027578 13.602950 7.517210 8.763885 29 C 6.319800 9.462841 12.364809 6.121596 7.868873 30 C 6.794755 10.355674 13.551111 7.320367 8.824343 31 C 8.222136 11.748098 14.813809 8.545905 10.059038 32 H 2.777836 2.337567 6.100854 3.316661 4.136336 33 H 3.336455 3.898425 7.469129 2.614710 2.077559 34 H 3.494502 2.318471 6.360188 3.368789 2.063774 35 H 4.399893 4.957171 6.961738 2.559143 5.235991 36 H 4.789107 3.900815 5.475179 3.133733 5.219708 37 H 3.803856 4.596841 7.096077 3.870688 5.975622 38 H 5.272826 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507279 4.507537 2.343984 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486969 42 H 5.952678 3.520260 6.183515 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236340 6.769728 44 H 8.089685 6.457729 7.224878 4.645754 3.142787 45 H 4.451947 8.718829 12.727474 7.086921 7.985412 46 H 4.934414 7.488666 10.224988 4.035264 6.088123 47 H 6.797116 10.879861 14.592179 8.552229 9.659606 48 H 7.142876 9.942612 12.487313 6.276470 8.179559 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689433 12.667076 0.000000 10 C 3.249780 3.008341 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448684 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875761 1.542525 14 C 3.052687 5.432874 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370980 4.767717 12.973164 2.584762 17 C 5.536478 3.757090 4.790449 12.280682 2.561114 18 C 1.385124 6.021760 7.786291 6.883042 4.476091 19 C 6.879805 5.300480 5.331764 14.276493 3.879303 20 C 6.874014 4.792031 5.348428 13.639981 3.858983 21 C 6.070747 2.209495 1.328074 12.275967 3.633212 22 C 2.321374 6.534363 8.006423 7.792675 4.860389 23 C 7.429753 5.449904 5.579723 14.555871 4.346148 24 C 2.464449 6.721043 8.614850 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710858 4.165216 26 C 3.758695 7.884893 9.662431 4.843259 6.870385 27 C 2.843805 6.537183 8.613543 4.844129 5.649838 28 C 4.896248 8.738847 10.580897 3.518764 7.971275 29 C 4.232056 7.539679 9.628525 3.519036 6.942312 30 C 5.092854 8.590457 10.571601 2.595953 8.009672 31 C 6.490310 9.718250 11.702341 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966926 2.749237 4.169541 9.485039 2.168106 34 H 4.085548 3.319472 3.931722 11.152387 2.198918 35 H 2.834856 5.341111 7.231971 9.378972 2.853456 36 H 4.090496 5.570109 7.054955 11.121974 2.787628 37 H 3.281495 6.433136 8.042077 10.193265 3.518982 38 H 3.805198 1.944328 4.082391 9.748192 1.947732 39 H 5.318943 3.593342 5.007764 11.589253 2.725888 40 H 7.606464 6.136541 5.891147 15.110595 4.740157 41 H 7.619194 5.362977 5.929036 14.056128 4.728900 42 H 6.426027 3.239006 2.155235 12.889464 4.038667 43 H 3.364635 7.402654 8.758725 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860785 5.001757 45 H 4.121744 8.288077 9.906098 5.643002 7.159260 46 H 2.464422 5.816730 7.978502 5.660450 4.876566 47 H 5.861637 9.677384 11.439221 3.502120 8.946679 48 H 4.859213 7.683273 9.834425 3.502684 7.268849 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853042 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601773 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732935 8.383774 6.649091 4.749559 27 C 5.245067 5.861375 7.107405 5.410725 4.137943 28 C 7.392063 7.861328 9.489638 7.728579 5.999401 29 C 6.610319 7.126262 8.378305 6.688103 5.526345 30 C 7.576700 8.040539 9.494646 7.752526 6.331639 31 C 8.953647 9.362704 10.795379 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776300 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623694 6.488156 41 H 5.656339 5.730207 3.432540 5.424063 7.066308 42 H 5.137684 2.884443 3.975233 6.451712 5.662736 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385579 6.903202 8.649382 6.958022 4.881147 46 H 4.593901 5.274526 6.268401 4.647412 3.731602 47 H 8.330742 8.757210 10.470488 8.704675 6.895201 48 H 7.070924 7.559790 8.627079 7.013307 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831998 4.349223 6.861307 4.598459 5.043225 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222836 25 C 4.978012 4.408620 7.281918 5.662793 5.154010 26 C 9.169220 9.211025 2.517350 10.538361 10.579029 27 C 8.161638 7.638496 2.491409 9.467798 9.012945 28 C 10.367332 10.208168 3.789829 11.729569 11.589780 29 C 9.484156 8.808539 3.773565 10.773885 10.173539 30 C 10.516459 10.035322 4.287112 11.844478 11.413321 31 C 11.863790 11.254792 5.718557 13.177788 12.623675 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565927 3.870093 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372619 4.150126 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757298 4.831621 7.138585 4.449514 5.403037 43 H 7.626205 8.394162 2.219616 8.966798 9.645494 44 H 5.868320 4.968228 7.983504 6.453390 5.624237 45 H 9.290561 9.600152 2.749768 10.661805 10.942215 46 H 7.405564 6.685270 2.681126 8.666855 8.047694 47 H 11.295338 11.235328 4.663577 12.666274 12.615766 48 H 9.823510 8.890797 4.640229 11.059247 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714546 7.954382 0.000000 26 C 8.876003 3.033873 11.155522 1.407326 9.063127 27 C 8.001070 3.787493 9.818235 1.406719 7.761468 28 C 9.906657 4.420307 12.263356 2.432158 9.877619 29 C 9.128001 4.971499 11.055261 2.432743 8.693274 30 C 10.027680 5.233406 12.225403 2.812985 9.715027 31 C 11.248967 6.641132 13.498464 4.244445 10.784045 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880106 6.150101 4.678643 3.884426 34 H 2.655014 4.679352 5.114030 6.091565 4.152819 35 H 6.455623 4.891417 5.748379 4.940920 6.582732 36 H 6.208031 5.794530 4.341405 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702240 5.725627 5.152480 5.656114 3.169619 39 H 4.720159 7.344005 3.376333 7.484912 4.333995 40 H 5.113085 8.550808 2.165304 10.020296 6.412708 41 H 5.821051 9.491549 2.147122 9.899199 5.615850 42 H 1.080712 7.014812 5.213911 8.232113 3.158055 43 H 7.691027 1.079840 9.873216 2.951863 8.542322 44 H 3.144070 8.542283 6.316850 8.513519 1.081194 45 H 9.028984 2.735620 11.396907 2.167918 9.443222 46 H 7.407865 4.055270 8.918998 2.150473 7.064181 47 H 10.753238 5.077789 13.250781 3.414148 10.783762 48 H 9.452035 5.912820 11.208966 3.415002 8.790959 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753366 4.996370 6.856486 6.232701 7.070329 34 H 7.117414 6.553040 8.336077 7.858331 8.671122 35 H 6.285651 4.731333 7.230721 5.922868 7.081770 36 H 7.731044 6.403120 8.795901 7.649485 8.767221 37 H 6.553301 5.577663 7.656600 6.836483 7.786924 38 H 6.978573 5.313006 7.832422 6.386066 7.580458 39 H 8.873560 7.092419 9.763113 8.169982 9.456325 40 H 11.188944 10.286190 12.429107 11.619819 12.634219 41 H 11.280961 9.559382 12.219588 10.642996 11.935765 42 H 9.202455 8.555384 10.313719 9.738878 10.565173 43 H 2.923118 4.331288 4.262451 5.333449 5.311677 44 H 9.619116 8.170874 10.320253 8.979337 10.031817 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254110 0.000000 34 H 10.032187 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292577 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902254 1.773625 38 H 8.746987 4.050810 2.622737 3.475658 3.514519 39 H 10.606928 4.337831 4.556490 4.591401 3.577349 40 H 13.994369 4.506905 6.160136 4.655485 6.452803 41 H 13.083749 5.824363 6.625312 6.122598 5.582449 42 H 11.832912 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470124 5.943554 44 H 11.002296 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939119 7.127624 6.753683 46 H 4.603572 5.596177 4.531225 6.060550 3.866363 47 H 2.682163 8.978485 7.733193 9.167168 8.252330 48 H 2.681942 8.070491 6.731985 8.385310 6.132780 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304680 42 H 6.468369 7.230133 4.530912 5.380117 4.748302 43 H 6.824789 5.582183 6.726571 8.406953 9.393130 44 H 7.344238 8.397216 3.696229 4.729292 7.238568 45 H 8.043313 6.772259 7.496539 9.374201 11.223474 46 H 5.570009 4.956457 4.420896 6.082797 9.537921 47 H 9.782850 8.574496 8.855645 10.817116 13.327630 48 H 7.892356 7.243002 6.477595 8.146216 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901002 4.174065 9.359457 0.000000 45 H 11.715422 9.233409 2.257619 10.081293 0.000000 46 H 8.546950 8.024736 4.805788 7.450294 4.302904 47 H 13.267611 11.113162 4.708523 11.232284 2.452906 48 H 10.589113 10.151419 6.355256 8.959184 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347928935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1481 489. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000796 -0.000003281 -0.000002371 2 9 0.000000402 -0.000002851 -0.000000893 3 9 -0.000000171 0.000000810 -0.000000246 4 8 -0.000000250 0.000001533 0.000000654 5 7 -0.000000405 -0.000001169 0.000003396 6 7 0.000000181 -0.000000087 -0.000001643 7 7 -0.000000363 0.000000443 0.000003855 8 7 -0.000000465 -0.000001749 0.000005963 9 7 -0.000000422 0.000003448 -0.000000014 10 6 -0.000000169 -0.000000133 0.000000056 11 6 0.000000180 -0.000000469 -0.000001867 12 6 0.000000114 -0.000001775 0.000001439 13 6 -0.000000151 0.000000131 0.000000088 14 6 0.000000193 0.000001112 -0.000003117 15 6 0.000000270 -0.000001132 -0.000001742 16 6 0.000000323 -0.000001163 -0.000000550 17 6 -0.000000034 0.000001822 0.000000611 18 6 0.000000266 -0.000001094 -0.000001439 19 6 0.000000325 -0.000001056 -0.000000406 20 6 -0.000000285 0.000002103 0.000000161 21 6 -0.000000345 -0.000002211 0.000004312 22 6 0.000000539 -0.000002805 -0.000002049 23 6 -0.000000144 0.000000557 0.000000025 24 6 0.000000203 -0.000000096 -0.000001231 25 6 -0.000000509 0.000000011 0.000005520 26 6 0.000000420 -0.000000888 -0.000001453 27 6 -0.000000106 0.000001717 -0.000000890 28 6 0.000000113 0.000000054 -0.000001367 29 6 -0.000000022 0.000002612 -0.000000344 30 6 -0.000000103 0.000001765 -0.000000622 31 6 -0.000000561 0.000002627 -0.000000154 32 1 0.000000494 -0.000001603 -0.000002304 33 1 0.000000062 -0.000001599 0.000001559 34 1 0.000000251 -0.000002846 0.000000979 35 1 0.000000020 0.000002224 -0.000002693 36 1 0.000000192 0.000001516 -0.000003168 37 1 0.000000415 0.000000716 -0.000004461 38 1 -0.000000419 0.000001649 0.000001938 39 1 -0.000000457 0.000002936 0.000000665 40 1 0.000000354 -0.000002176 -0.000000865 41 1 -0.000000514 0.000003352 0.000000528 42 1 0.000000082 -0.000003555 0.000003686 43 1 0.000000701 -0.000003782 -0.000002347 44 1 -0.000000870 0.000001072 0.000006632 45 1 0.000000482 -0.000002295 -0.000001925 46 1 -0.000000281 0.000002333 -0.000000608 47 1 0.000000196 -0.000000688 -0.000001326 48 1 -0.000000530 0.000003964 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000066 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 19 20 21 54 Trust test= 0.00D+00 RLast= 3.47D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00030 0.00228 0.00266 0.00333 0.00533 Eigenvalues --- 0.00701 0.00964 0.01406 0.01412 0.01471 Eigenvalues --- 0.01745 0.01758 0.01909 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02104 0.02121 0.02131 Eigenvalues --- 0.02131 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02404 Eigenvalues --- 0.02445 0.02605 0.02923 0.03760 0.04577 Eigenvalues --- 0.04820 0.04960 0.05334 0.05506 0.05622 Eigenvalues --- 0.05661 0.05831 0.05865 0.06502 0.07130 Eigenvalues --- 0.07934 0.08325 0.08380 0.09404 0.12640 Eigenvalues --- 0.14298 0.14991 0.15765 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16007 0.16025 Eigenvalues --- 0.16042 0.16070 0.16138 0.16424 0.17104 Eigenvalues --- 0.17826 0.18907 0.19652 0.20124 0.21993 Eigenvalues --- 0.22441 0.22774 0.23080 0.23991 0.24035 Eigenvalues --- 0.24224 0.24358 0.24853 0.24993 0.25021 Eigenvalues --- 0.25106 0.25593 0.25784 0.26160 0.26390 Eigenvalues --- 0.27675 0.28221 0.28807 0.28951 0.30670 Eigenvalues --- 0.31694 0.31815 0.33127 0.34314 0.34432 Eigenvalues --- 0.34543 0.34660 0.34720 0.34856 0.35139 Eigenvalues --- 0.35428 0.35453 0.35463 0.35539 0.35634 Eigenvalues --- 0.35670 0.35695 0.35773 0.35954 0.36151 Eigenvalues --- 0.36227 0.40772 0.41090 0.41433 0.41810 Eigenvalues --- 0.42134 0.42799 0.43964 0.44427 0.45209 Eigenvalues --- 0.45673 0.46243 0.46353 0.46944 0.47125 Eigenvalues --- 0.47194 0.48162 0.48853 0.49580 0.50971 Eigenvalues --- 0.51245 0.53274 0.53731 0.55039 0.59553 Eigenvalues --- 0.62448 0.63557 1.25704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.28195595D-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: 0.15238 0.84762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 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0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.569080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779796 2.571939 2 9 0 -3.577695 -1.139210 1.743113 3 9 0 -7.049515 -1.127864 -1.420468 4 8 0 -0.882468 0.274164 -1.279906 5 7 0 -2.122127 2.064592 0.712166 6 7 0 1.551500 -1.020739 0.240378 7 7 0 -1.799245 2.770891 -0.407741 8 7 0 -3.447473 3.818504 0.734398 9 7 0 8.667866 0.997757 -1.656631 10 6 0 -1.573647 -0.217556 -0.146179 11 6 0 -0.893206 -1.575610 0.259524 12 6 0 -1.443063 0.809677 1.014521 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546683 -0.933200 15 6 0 0.479825 -1.401653 0.870031 16 6 0 -3.987531 -0.910857 0.464960 17 6 0 -3.547700 -0.259431 -1.777332 18 6 0 2.665981 -0.992365 1.062386 19 6 0 -5.327032 -1.140554 0.184220 20 6 0 -4.884652 -0.475832 -2.111450 21 6 0 -3.105027 2.705781 1.373427 22 6 0 2.426223 -1.373309 2.361541 23 6 0 -5.752032 -0.912990 -1.119046 24 6 0 3.961033 -0.571659 0.497263 25 6 0 -2.625299 3.807669 -0.347717 26 6 0 5.140661 -0.577559 1.264732 27 6 0 4.032655 -0.150466 -0.843008 28 6 0 6.350617 -0.175574 0.717257 29 6 0 5.237878 0.253488 -1.401958 30 6 0 6.408406 0.244287 -0.624113 31 6 0 7.654304 0.659638 -1.193586 32 1 0 -1.532780 -2.017344 1.027977 33 1 0 -0.384597 1.023918 1.175029 34 1 0 -1.874209 0.421608 1.936217 35 1 0 -0.168683 -2.145070 -1.712377 36 1 0 -1.810727 -2.717977 -1.355543 37 1 0 -0.414592 -3.508372 -0.604820 38 1 0 -1.072616 1.231539 -1.347326 39 1 0 -2.850938 0.073847 -2.536592 40 1 0 -6.007275 -1.482879 0.954265 41 1 0 -5.250591 -0.311709 -3.118335 42 1 0 -3.526837 2.336755 2.297458 43 1 0 3.115726 -1.435881 3.190229 44 1 0 -2.626792 4.576577 -1.107822 45 1 0 5.120123 -0.901451 2.299377 46 1 0 3.127976 -0.143621 -1.438541 47 1 0 7.252038 -0.185692 1.319897 48 1 0 5.279123 0.576739 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154510 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148371 4.820517 7 N 6.013194 4.803951 6.617495 2.799070 1.362829 8 N 7.242633 5.060967 6.487273 4.816536 2.198464 9 N 9.384216 12.887151 15.862223 9.585113 11.098346 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742050 2.980883 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094047 6.409838 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028648 4.436431 5.691539 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169414 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188616 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662028 11.190139 5.228121 6.633312 25 C 7.157714 5.454378 6.714460 4.048714 2.101155 26 C 4.723088 8.749516 12.494540 6.593838 7.748186 27 C 4.999936 8.098337 11.140165 4.952739 6.723569 28 C 6.100935 10.027580 13.602951 7.517210 8.763890 29 C 6.319800 9.462843 12.364809 6.121597 7.868881 30 C 6.794755 10.355676 13.551111 7.320369 8.824349 31 C 8.222136 11.748100 14.813809 8.545907 10.059045 32 H 2.777837 2.337566 6.100854 3.316661 4.136335 33 H 3.336453 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360188 3.368789 2.063774 35 H 4.399894 4.957170 6.961736 2.559144 5.235992 36 H 4.789108 3.900814 5.475178 3.133735 5.219708 37 H 3.803857 4.596840 7.096077 3.870689 5.975622 38 H 5.272824 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879261 40 H 6.968353 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952677 3.520258 6.183512 4.903520 2.135518 43 H 2.455652 6.854491 11.166267 6.236339 6.769727 44 H 8.089683 6.457729 7.224878 4.645754 3.142787 45 H 4.451947 8.718830 12.727474 7.086920 7.985414 46 H 4.934414 7.488667 10.224988 4.035266 6.088130 47 H 6.797116 10.879863 14.592179 8.552229 9.659610 48 H 7.142876 9.942614 12.487313 6.276472 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636467 10.689441 12.667087 0.000000 10 C 3.249781 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594041 2.448684 3.626179 10.459508 1.555469 13 C 4.698921 3.474843 4.471522 11.875763 1.542525 14 C 3.052686 5.432875 7.086058 10.151962 2.572100 15 C 1.300018 4.923107 6.533920 8.898607 2.579053 16 C 5.544671 4.370980 4.767716 12.973166 2.584762 17 C 5.536478 3.757090 4.790448 12.280683 2.561114 18 C 1.385124 6.021761 7.786293 6.883042 4.476092 19 C 6.879805 5.300481 5.331763 14.276494 3.879303 20 C 6.874014 4.792032 5.348426 13.639981 3.858983 21 C 6.070750 2.209495 1.328074 12.275977 3.633212 22 C 2.321374 6.534362 8.006424 7.792675 4.860389 23 C 7.429753 5.449904 5.579721 14.555872 4.346148 24 C 2.464449 6.721046 8.614855 5.408938 5.583196 25 C 6.411320 1.326980 1.359066 11.710868 4.165215 26 C 3.758695 7.884895 9.662436 4.843259 6.870386 27 C 2.843805 6.537189 8.613550 4.844129 5.649840 28 C 4.896248 8.738851 10.580904 3.518764 7.971276 29 C 4.232056 7.539686 9.628534 3.519036 6.942314 30 C 5.092854 8.590464 10.571609 2.595953 8.009674 31 C 6.490310 9.718257 11.702351 1.164493 9.328537 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966930 2.749236 4.169541 9.485045 2.168106 34 H 4.085550 3.319472 3.931722 11.152392 2.198918 35 H 2.834855 5.341112 7.231970 9.378970 2.853456 36 H 4.090495 5.570110 7.054954 11.121971 2.787629 37 H 3.281494 6.433136 8.042076 10.193261 3.518982 38 H 3.805199 1.944328 4.082390 9.748195 1.947732 39 H 5.318943 3.593342 5.007762 11.589254 2.725888 40 H 7.606464 6.136541 5.891145 15.110596 4.740157 41 H 7.619194 5.362978 5.929034 14.056128 4.728900 42 H 6.426030 3.239006 2.155235 12.889474 4.038666 43 H 3.364635 7.402652 8.758724 7.761502 5.882699 44 H 7.113770 2.106051 2.154522 11.860795 5.001757 45 H 4.121744 8.288078 9.906101 5.643002 7.159260 46 H 2.464422 5.816737 7.978510 5.660450 4.876568 47 H 5.861637 9.677387 11.439227 3.502120 8.946681 48 H 4.859213 7.683282 9.834436 3.502684 7.268852 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487080 5.952248 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201071 6.559821 24 C 4.962668 5.601776 7.088207 5.364999 3.598146 25 C 5.687580 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732938 8.383774 6.649090 4.749560 27 C 5.245067 5.861380 7.107407 5.410723 4.137943 28 C 7.392063 7.861331 9.489639 7.728578 5.999401 29 C 6.610319 7.126267 8.378306 6.688101 5.526345 30 C 7.576700 8.040544 9.494648 7.752524 6.331639 31 C 8.953647 9.362710 10.795380 9.062180 7.744713 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764428 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623693 6.488156 41 H 5.656339 5.730207 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975231 6.451710 5.662737 43 H 4.967906 5.528001 7.248545 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385579 6.903204 8.649382 6.958021 4.881147 46 H 4.593901 5.274532 6.268403 4.647410 3.731602 47 H 8.330742 8.757213 10.470489 8.704674 6.895201 48 H 7.070924 7.559796 8.627081 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349221 6.861309 4.598458 5.043223 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851901 1.474285 9.310735 9.222836 25 C 4.978012 4.408620 7.281920 5.662793 5.154010 26 C 9.169221 9.211025 2.517350 10.538362 10.579029 27 C 8.161640 7.638497 2.491409 9.467799 9.012945 28 C 10.367334 10.208168 3.789829 11.729570 11.589781 29 C 9.484158 8.808540 3.773565 10.773886 10.173539 30 C 10.516460 10.035322 4.287112 11.844479 11.413321 31 C 11.863792 11.254793 5.718557 13.177789 12.623676 32 H 2.750837 3.875555 4.322194 3.984600 4.844306 33 H 4.150745 4.513163 3.658431 5.485827 5.770674 34 H 2.899344 4.129751 4.834896 4.175145 5.123649 35 H 4.565926 3.870092 4.130782 5.587012 5.018563 36 H 3.364281 3.039643 5.372618 4.150125 3.879126 37 H 4.545042 4.663343 4.312748 5.510101 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757296 4.831618 7.138589 4.449511 5.403034 43 H 7.626205 8.394162 2.219616 8.966798 9.645493 44 H 5.868320 4.968228 7.983506 6.453390 5.624237 45 H 9.290562 9.600152 2.749768 10.661806 10.942215 46 H 7.405566 6.685271 2.681126 8.666856 8.047694 47 H 11.295339 11.235329 4.663577 12.666275 12.615766 48 H 9.823512 8.890798 4.640229 11.059248 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129772 8.900013 0.000000 24 C 7.838270 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714546 7.954386 0.000000 26 C 8.876008 3.033873 11.155522 1.407326 9.063131 27 C 8.001077 3.787493 9.818235 1.406719 7.761475 28 C 9.906663 4.420307 12.263356 2.432158 9.877624 29 C 9.128010 4.971499 11.055262 2.432744 8.693283 30 C 10.027688 5.233406 12.225403 2.812985 9.715034 31 C 11.248976 6.641132 13.498465 4.244445 10.784054 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204491 3.880106 6.150101 4.678647 3.884426 34 H 2.655013 4.679352 5.114030 6.091569 4.152818 35 H 6.455623 4.891417 5.748378 4.940919 6.582732 36 H 6.208030 5.794531 4.341404 6.430613 6.653066 37 H 7.054616 4.629042 5.957239 5.383769 7.647077 38 H 3.702240 5.725626 5.152480 5.656116 3.169619 39 H 4.720158 7.344005 3.376333 7.484912 4.333995 40 H 5.113083 8.550808 2.165304 10.020297 6.412707 41 H 5.821049 9.491549 2.147122 9.899198 5.615849 42 H 1.080712 7.014813 5.213908 8.232119 3.158055 43 H 7.691028 1.079840 9.873216 2.951863 8.542320 44 H 3.144070 8.542282 6.316850 8.513523 1.081194 45 H 9.028987 2.735620 11.396907 2.167918 9.443224 46 H 7.407873 4.055270 8.918999 2.150473 7.064188 47 H 10.753245 5.077789 13.250782 3.414148 10.783767 48 H 9.452045 5.912821 11.208967 3.415002 8.790970 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753369 4.996376 6.856490 6.232708 7.070334 34 H 7.117417 6.553045 8.336081 7.858336 8.671127 35 H 6.285651 4.731331 7.230720 5.922866 7.081768 36 H 7.731043 6.403118 8.795900 7.649483 8.767219 37 H 6.553300 5.577659 7.656598 6.836479 7.786920 38 H 6.978574 5.313009 7.832423 6.386070 7.580460 39 H 8.873560 7.092419 9.763113 8.169982 9.456325 40 H 11.188945 10.286191 12.429108 11.619820 12.634220 41 H 11.280961 9.559381 12.219588 10.642996 11.935764 42 H 9.202461 8.555392 10.313726 9.738887 10.565182 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619120 8.170881 10.320259 8.979345 10.031825 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388502 3.254109 0.000000 34 H 10.032192 2.624873 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737026 4.549363 1.775348 37 H 9.100881 2.477809 4.869335 4.902254 1.773625 38 H 8.746990 4.050809 2.622736 3.475657 3.514519 39 H 10.606929 4.337831 4.556490 4.591401 3.577348 40 H 13.994370 4.506905 6.160136 4.655485 6.452801 41 H 13.083749 5.824363 6.625312 6.122598 5.582447 42 H 11.832922 4.954395 3.585674 2.555282 6.887869 43 H 6.648889 5.159655 4.729050 5.470124 5.943555 44 H 11.002305 7.017000 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939121 7.127626 6.753682 46 H 4.603572 5.596177 4.531232 6.060555 3.866360 47 H 2.682163 8.978485 7.733197 9.167171 8.252329 48 H 2.681942 8.070491 6.731992 8.385316 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204871 4.743398 2.432496 0.000000 40 H 4.946888 6.149104 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380115 4.748299 43 H 6.824790 5.582183 6.726570 8.406953 9.393131 44 H 7.344238 8.397216 3.696229 4.729292 7.238568 45 H 8.043313 6.772258 7.496539 9.374200 11.223475 46 H 5.570007 4.956453 4.420900 6.082798 9.537921 47 H 9.782849 8.574494 8.855646 10.817116 13.327631 48 H 7.892354 7.242997 6.477600 8.146216 11.963321 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538358 7.691129 0.000000 44 H 5.901002 4.174065 9.359456 0.000000 45 H 11.715421 9.233413 2.257619 10.081294 0.000000 46 H 8.546949 8.024743 4.805788 7.450302 4.302904 47 H 13.267611 11.113168 4.708523 11.232289 2.452906 48 H 10.589113 10.151428 6.355256 8.959195 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347284699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2798 2549. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000732 -0.000003317 -0.000002359 2 9 0.000000419 -0.000002850 -0.000000842 3 9 -0.000000126 0.000000822 -0.000000215 4 8 -0.000000257 0.000001531 0.000000635 5 7 -0.000000327 -0.000001237 0.000003344 6 7 0.000000190 -0.000000088 -0.000001547 7 7 -0.000000452 0.000000341 0.000003936 8 7 -0.000000452 -0.000001627 0.000005900 9 7 -0.000000476 0.000003456 0.000000027 10 6 -0.000000078 -0.000000099 0.000000094 11 6 0.000000202 -0.000000465 -0.000001845 12 6 0.000000093 -0.000001684 0.000001445 13 6 -0.000000097 0.000000145 0.000000040 14 6 0.000000209 0.000001100 -0.000003125 15 6 0.000000328 -0.000001114 -0.000001790 16 6 0.000000252 -0.000001203 -0.000000481 17 6 -0.000000144 0.000001814 0.000000494 18 6 0.000000282 -0.000001060 -0.000001558 19 6 0.000000267 -0.000001043 -0.000000442 20 6 -0.000000297 0.000002076 0.000000227 21 6 -0.000000239 -0.000002235 0.000004271 22 6 0.000000562 -0.000002802 -0.000002092 23 6 -0.000000104 0.000000585 -0.000000058 24 6 0.000000195 -0.000000103 -0.000001257 25 6 -0.000000563 0.000000040 0.000005546 26 6 0.000000313 -0.000000935 -0.000001494 27 6 -0.000000141 0.000001710 -0.000000793 28 6 0.000000112 -0.000000035 -0.000001172 29 6 -0.000000231 0.000002630 -0.000000416 30 6 -0.000000187 0.000001748 -0.000000598 31 6 -0.000000254 0.000002710 -0.000000306 32 1 0.000000479 -0.000001608 -0.000002302 33 1 0.000000044 -0.000001614 0.000001554 34 1 0.000000253 -0.000002851 0.000000986 35 1 0.000000021 0.000002226 -0.000002691 36 1 0.000000180 0.000001516 -0.000003172 37 1 0.000000408 0.000000722 -0.000004461 38 1 -0.000000417 0.000001629 0.000001935 39 1 -0.000000450 0.000002928 0.000000679 40 1 0.000000358 -0.000002171 -0.000000855 41 1 -0.000000502 0.000003344 0.000000557 42 1 0.000000062 -0.000003567 0.000003744 43 1 0.000000719 -0.000003787 -0.000002320 44 1 -0.000000875 0.000001070 0.000006626 45 1 0.000000504 -0.000002306 -0.000001936 46 1 -0.000000244 0.000002352 -0.000000590 47 1 0.000000238 -0.000000694 -0.000001333 48 1 -0.000000506 0.000003998 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001810 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 0.000000026 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 19 20 21 55 DE= -5.55D-11 DEPred=-2.57D-12 R= 2.16D+01 Trust test= 2.16D+01 RLast= 7.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00207 0.00248 0.00332 0.00530 Eigenvalues --- 0.00701 0.00965 0.01403 0.01421 0.01475 Eigenvalues --- 0.01740 0.01771 0.01903 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02403 Eigenvalues --- 0.02445 0.02607 0.02931 0.03767 0.04434 Eigenvalues --- 0.04800 0.04921 0.05329 0.05503 0.05593 Eigenvalues --- 0.05622 0.05803 0.05872 0.06496 0.07125 Eigenvalues --- 0.07965 0.08315 0.08378 0.09402 0.12565 Eigenvalues --- 0.14090 0.14878 0.15611 0.15987 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16037 0.16065 0.16132 0.16384 0.17085 Eigenvalues --- 0.17819 0.18887 0.19485 0.20075 0.21978 Eigenvalues --- 0.22436 0.22739 0.22974 0.23938 0.23998 Eigenvalues --- 0.24248 0.24344 0.24851 0.24933 0.24994 Eigenvalues --- 0.25100 0.25593 0.25777 0.26154 0.26373 Eigenvalues --- 0.27661 0.28229 0.28726 0.28932 0.30522 Eigenvalues --- 0.31368 0.31895 0.33656 0.34303 0.34433 Eigenvalues --- 0.34543 0.34693 0.34719 0.34852 0.35131 Eigenvalues --- 0.35401 0.35437 0.35461 0.35541 0.35632 Eigenvalues --- 0.35671 0.35690 0.35801 0.35939 0.36143 Eigenvalues --- 0.36513 0.40759 0.41177 0.41410 0.41554 Eigenvalues --- 0.42109 0.42792 0.43911 0.44341 0.45263 Eigenvalues --- 0.45662 0.46224 0.46322 0.46963 0.47126 Eigenvalues --- 0.47190 0.48158 0.48827 0.49555 0.50639 Eigenvalues --- 0.51229 0.53082 0.53714 0.55058 0.59510 Eigenvalues --- 0.62718 0.63669 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.24944914D-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: 0.96832 0.03168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 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1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 -0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 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2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 -0.00000 0.00000 0.00000 2.09268 A76 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 0.00000 -0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 -0.00000 -0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13674 -0.00000 -0.00000 0.00000 0.00000 3.13674 D5 -2.79926 0.00000 -0.00000 0.00000 0.00000 -2.79926 D6 -0.72172 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D87 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09234 -0.00000 -0.00000 -0.00000 -0.00000 -3.09234 D90 0.04978 0.00000 0.00000 -0.00000 -0.00000 0.04978 D91 0.05062 0.00000 0.00000 -0.00000 -0.00000 0.05062 D92 -3.09045 0.00000 0.00000 -0.00000 -0.00000 -3.09045 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D103 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 -0.00000 -0.00000 -0.00000 -0.00000 -3.13612 D105 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D111 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.213961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779814 2.571933 2 9 0 -3.577691 -1.139204 1.743116 3 9 0 -7.049522 -1.127856 -1.420452 4 8 0 -0.882470 0.274155 -1.279915 5 7 0 -2.122117 2.064591 0.712158 6 7 0 1.551498 -1.020742 0.240376 7 7 0 -1.799239 2.770885 -0.407753 8 7 0 -3.447455 3.818510 0.734393 9 7 0 8.667861 0.997781 -1.656618 10 6 0 -1.573646 -0.217560 -0.146184 11 6 0 -0.893208 -1.575615 0.259520 12 6 0 -1.443056 0.809675 1.014513 13 6 0 -3.058495 -0.466917 -0.481489 14 6 0 -0.817701 -2.546690 -0.933204 15 6 0 0.479823 -1.401661 0.870027 16 6 0 -3.987531 -0.910853 0.464964 17 6 0 -3.547705 -0.259435 -1.777331 18 6 0 2.665979 -0.992372 1.062385 19 6 0 -5.327033 -1.140547 0.184230 20 6 0 -4.884659 -0.475834 -2.111444 21 6 0 -3.105010 2.705787 1.373423 22 6 0 2.426221 -1.373324 2.361538 23 6 0 -5.752036 -0.912986 -1.119036 24 6 0 3.961030 -0.571659 0.497265 25 6 0 -2.625287 3.807668 -0.347726 26 6 0 5.140658 -0.577559 1.264735 27 6 0 4.032652 -0.150460 -0.843004 28 6 0 6.350613 -0.175569 0.717263 29 6 0 5.237874 0.253500 -1.401952 30 6 0 6.408401 0.244299 -0.624106 31 6 0 7.654299 0.659656 -1.193575 32 1 0 -1.532783 -2.017348 1.027973 33 1 0 -0.384589 1.023914 1.175017 34 1 0 -1.874200 0.421608 1.936212 35 1 0 -0.168684 -2.145078 -1.712381 36 1 0 -1.810730 -2.717980 -1.355547 37 1 0 -0.414598 -3.508379 -0.604823 38 1 0 -1.072615 1.231530 -1.347336 39 1 0 -2.850945 0.073839 -2.536594 40 1 0 -6.007275 -1.482868 0.954278 41 1 0 -5.250600 -0.311712 -3.118328 42 1 0 -3.526817 2.336765 2.297458 43 1 0 3.115724 -1.435900 3.190226 44 1 0 -2.626782 4.576574 -1.107833 45 1 0 5.120120 -0.901456 2.299378 46 1 0 3.127973 -0.143615 -1.438537 47 1 0 7.252033 -0.185687 1.319903 48 1 0 5.279118 0.576756 -2.436338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665517 4.289582 6.325971 0.000000 5 N 5.154517 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346106 8.760558 3.148372 4.820509 7 N 6.013204 4.803950 6.617493 2.799070 1.362829 8 N 7.242639 5.060969 6.487278 4.816537 2.198464 9 N 9.384216 12.887142 15.862226 9.585111 11.098325 10 C 3.910796 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742057 2.980882 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951293 14 C 3.921288 4.094051 6.409843 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047368 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763262 3.692012 18 C 2.552560 6.282386 10.028648 4.436434 5.691533 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155891 4.696607 21 C 6.043826 3.891536 6.169419 4.229978 1.347027 22 C 1.723894 6.040216 10.205557 5.188622 5.935241 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662021 11.190140 5.228122 6.633301 25 C 7.157722 5.454378 6.714461 4.048715 2.101155 26 C 4.723088 8.749509 12.494540 6.593840 7.748174 27 C 4.999936 8.098331 11.140167 4.952738 6.723553 28 C 6.100935 10.027572 13.602951 7.517211 8.763875 29 C 6.319801 9.462836 12.364812 6.121596 7.868861 30 C 6.794755 10.355668 13.551113 7.320368 8.824331 31 C 8.222136 11.748092 14.813812 8.545905 10.059025 32 H 2.777835 2.337566 6.100851 3.316661 4.136337 33 H 3.336462 3.898424 7.469129 2.614711 2.077559 34 H 3.494504 2.318470 6.360188 3.368789 2.063774 35 H 4.399891 4.957174 6.961744 2.559142 5.235991 36 H 4.789105 3.900821 5.475184 3.133730 5.219708 37 H 3.803851 4.596843 7.096080 3.870687 5.975622 38 H 5.272832 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968348 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520261 6.183519 4.903522 2.135518 43 H 2.455651 6.854485 11.166265 6.236345 6.769730 44 H 8.089691 6.457728 7.224879 4.645755 3.142787 45 H 4.451947 8.718823 12.727473 7.086924 7.985406 46 H 4.934414 7.488662 10.224992 4.035263 6.088113 47 H 6.797116 10.879854 14.592179 8.552231 9.659596 48 H 7.142876 9.942607 12.487317 6.276469 8.179546 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975094 2.262440 0.000000 9 N 7.636467 10.689421 12.667056 0.000000 10 C 3.249778 3.008341 4.536126 10.423384 0.000000 11 C 2.506959 4.489790 5.987175 10.085038 1.572229 12 C 3.594032 2.448685 3.626179 10.459491 1.555469 13 C 4.698920 3.474842 4.471525 11.875760 1.542525 14 C 3.052690 5.432874 7.086060 10.151969 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544669 4.370979 4.767719 12.973162 2.584762 17 C 5.536480 3.757089 4.790453 12.280685 2.561114 18 C 1.385124 6.021759 7.786285 6.883042 4.476091 19 C 6.879804 5.300479 5.331766 14.276492 3.879303 20 C 6.874016 4.792031 5.348432 13.639985 3.858983 21 C 6.070740 2.209495 1.328074 12.275949 3.633213 22 C 2.321374 6.534367 8.006422 7.792675 4.860390 23 C 7.429753 5.449903 5.579726 14.555873 4.346148 24 C 2.464449 6.721038 8.614840 5.408938 5.583194 25 C 6.411313 1.326980 1.359066 11.710843 4.165216 26 C 3.758695 7.884888 9.662420 4.843259 6.870384 27 C 2.843805 6.537174 8.613530 4.844129 5.649836 28 C 4.896248 8.738841 10.580883 3.518764 7.971273 29 C 4.232056 7.539669 9.628510 3.519036 6.942309 30 C 5.092854 8.590448 10.571585 2.595953 8.009670 31 C 6.490310 9.718239 11.702323 1.164493 9.328532 32 H 3.335615 5.005946 6.148934 10.970468 2.149314 33 H 2.966918 2.749237 4.169540 9.485025 2.168106 34 H 4.085540 3.319472 3.931722 11.152374 2.198918 35 H 2.834858 5.341110 7.231972 9.378976 2.853457 36 H 4.090498 5.570107 7.054957 11.121978 2.787628 37 H 3.281499 6.433135 8.042078 10.193273 3.518982 38 H 3.805198 1.944328 4.082392 9.748188 1.947732 39 H 5.318945 3.593342 5.007768 11.589258 2.725888 40 H 7.606462 6.136539 5.891148 15.110592 4.740157 41 H 7.619197 5.362977 5.929041 14.056135 4.728900 42 H 6.426019 3.239006 2.155235 12.889444 4.038668 43 H 3.364635 7.402659 8.758724 7.761502 5.882701 44 H 7.113764 2.106051 2.154522 11.860770 5.001758 45 H 4.121745 8.288074 9.906089 5.643002 7.159259 46 H 2.464422 5.816721 7.978491 5.660450 4.876563 47 H 5.861637 9.677377 11.439207 3.502120 8.946678 48 H 4.859213 7.683261 9.834408 3.502684 7.268846 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831273 4.512451 17 C 3.595476 3.656083 1.400564 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853861 5.853040 20 C 4.771023 4.823771 2.447796 4.713474 6.206770 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201075 6.559821 24 C 4.962669 5.601765 7.088206 5.365003 3.598146 25 C 5.687581 3.498761 4.298562 6.632346 6.185607 26 C 6.197912 6.732928 8.383773 6.649094 4.749560 27 C 5.245067 5.861365 7.107405 5.410728 4.137943 28 C 7.392064 7.861319 9.489637 7.728582 5.999401 29 C 6.610319 7.126251 8.378305 6.688107 5.526345 30 C 7.576700 8.040529 9.494646 7.752530 6.331639 31 C 8.953648 9.362693 10.795378 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776302 39 H 3.791001 3.890240 2.135170 3.684035 4.987603 40 H 5.161876 5.107982 3.433495 5.623698 6.488153 41 H 5.656339 5.730208 3.432540 5.424065 7.066309 42 H 5.137684 2.884443 3.975236 6.451714 5.662733 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100537 7.351473 7.021554 45 H 6.385580 6.903196 8.649381 6.958024 4.881148 46 H 4.593901 5.274516 6.268401 4.647416 3.731601 47 H 8.330742 8.757201 10.470487 8.704679 6.895202 48 H 7.070924 7.559778 8.627079 7.013311 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871030 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.832000 4.349226 6.861300 4.598461 5.043228 22 C 6.704258 7.352467 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955860 7.851903 1.474286 9.310733 9.222838 25 C 4.978013 4.408622 7.281915 5.662794 5.154012 26 C 9.169217 9.211027 2.517350 10.538359 10.579031 27 C 8.161637 7.638499 2.491409 9.467798 9.012948 28 C 10.367329 10.208170 3.789829 11.729566 11.589783 29 C 9.484154 8.808542 3.773566 10.773885 10.173543 30 C 10.516456 10.035324 4.287113 11.844477 11.413324 31 C 11.863787 11.254794 5.718557 13.177787 12.623679 32 H 2.750836 3.875552 4.322194 3.984598 4.844303 33 H 4.150745 4.513163 3.658423 5.485827 5.770675 34 H 2.899343 4.129751 4.834887 4.175144 5.123649 35 H 4.565931 3.870097 4.130783 5.587019 5.018570 36 H 3.364287 3.039643 5.372620 4.150132 3.879128 37 H 4.545045 4.663344 4.312752 5.510104 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672773 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757301 4.831624 7.138577 4.449517 5.403041 43 H 7.626202 8.394163 2.219616 8.966794 9.645494 44 H 5.868320 4.968230 7.983503 6.453391 5.624239 45 H 9.290558 9.600153 2.749769 10.661802 10.942216 46 H 7.405563 6.685273 2.681126 8.666855 8.047698 47 H 11.295334 11.235330 4.663577 12.666271 12.615768 48 H 9.823509 8.890800 4.640229 11.059248 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129777 8.900011 0.000000 24 C 7.838254 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714547 7.954375 0.000000 26 C 8.875991 3.033873 11.155522 1.407326 9.063120 27 C 8.001057 3.787493 9.818237 1.406719 7.761458 28 C 9.906643 4.420307 12.263356 2.432158 9.877609 29 C 9.127986 4.971499 11.055264 2.432744 8.693262 30 C 10.027664 5.233406 12.225404 2.812985 9.715014 31 C 11.248950 6.641132 13.498466 4.244445 10.784031 32 H 4.989914 4.226922 4.861210 5.705581 6.084154 33 H 3.204489 3.880107 6.150101 4.678633 3.884425 34 H 2.655014 4.679348 5.114030 6.091556 4.152819 35 H 6.455625 4.891416 5.748385 4.940923 6.582732 36 H 6.208034 5.794530 4.341410 6.430616 6.653066 37 H 7.054618 4.629040 5.957242 5.383776 7.647077 38 H 3.702241 5.725632 5.152480 5.656114 3.169621 39 H 4.720162 7.344008 3.376333 7.484916 4.333998 40 H 5.113086 8.550803 2.165304 10.020293 6.412708 41 H 5.821055 9.491550 2.147123 9.899203 5.615852 42 H 1.080712 7.014807 5.213915 8.232101 3.158055 43 H 7.691026 1.079840 9.873214 2.951863 8.542325 44 H 3.144070 8.542286 6.316851 8.513513 1.081194 45 H 9.028974 2.735620 11.396906 2.167918 9.443216 46 H 7.407854 4.055270 8.919001 2.150473 7.064171 47 H 10.753224 5.077790 13.250781 3.414148 10.783753 48 H 9.452019 5.912821 11.208969 3.415002 8.790945 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753358 4.996357 6.856475 6.232688 7.070316 34 H 7.117404 6.553030 8.336066 7.858319 8.671110 35 H 6.285654 4.731337 7.230724 5.922872 7.081774 36 H 7.731046 6.403123 8.795904 7.649488 8.767225 37 H 6.553306 5.577669 7.656606 6.836490 7.786931 38 H 6.978573 5.313003 7.832421 6.386063 7.580455 39 H 8.873564 7.092423 9.763117 8.169986 9.456329 40 H 11.188940 10.286188 12.429103 11.619818 12.634216 41 H 11.280965 9.559387 12.219593 10.643003 11.935770 42 H 9.202441 8.555371 10.313703 9.738862 10.565156 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619111 8.170866 10.320245 8.979325 10.031806 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388483 3.254112 0.000000 34 H 10.032174 2.624876 1.777956 0.000000 35 H 8.326750 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477808 4.869334 4.902254 1.773625 38 H 8.746983 4.050809 2.622736 3.475657 3.514518 39 H 10.606933 4.337829 4.556491 4.591401 3.577352 40 H 13.994366 4.506904 6.160136 4.655485 6.452808 41 H 13.083755 5.824360 6.625313 6.122598 5.582454 42 H 11.832893 4.954398 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729053 5.470121 5.943553 44 H 11.002283 7.017002 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939113 7.127615 6.753685 46 H 4.603572 5.596177 4.531212 6.060540 3.866367 47 H 2.682163 8.978485 7.733184 9.167157 8.252333 48 H 2.681942 8.070491 6.731970 8.385298 6.132785 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842629 0.000000 39 H 3.204867 4.743397 2.432497 0.000000 40 H 4.946896 6.149108 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468373 7.230135 4.530913 5.380120 4.748304 43 H 6.824788 5.582181 6.726577 8.406956 9.393124 44 H 7.344238 8.397217 3.696230 4.729295 7.238568 45 H 8.043316 6.772263 7.496541 9.374204 11.223469 46 H 5.570012 4.956464 4.420892 6.082802 9.537920 47 H 9.782853 8.574502 8.855644 10.817120 13.327626 48 H 7.892361 7.243010 6.477590 8.146220 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691124 0.000000 44 H 5.901005 4.174065 9.359462 0.000000 45 H 11.715425 9.233396 2.257619 10.081289 0.000000 46 H 8.546956 8.024723 4.805788 7.450286 4.302904 47 H 13.267615 11.113145 4.708523 11.232276 2.452906 48 H 10.589120 10.151402 6.355256 8.959170 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348761481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2410 724. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003323 -0.000002401 2 9 0.000000460 -0.000002867 -0.000000752 3 9 -0.000000024 0.000000829 -0.000000184 4 8 -0.000000247 0.000001587 0.000000670 5 7 -0.000000129 -0.000001327 0.000003182 6 7 0.000000197 -0.000000120 -0.000001495 7 7 -0.000000506 0.000000264 0.000004212 8 7 -0.000000482 -0.000001470 0.000005757 9 7 -0.000000392 0.000003471 -0.000000020 10 6 -0.000000015 -0.000000018 0.000000077 11 6 0.000000339 -0.000000559 -0.000001824 12 6 0.000000029 -0.000001554 0.000001421 13 6 0.000000045 0.000000176 0.000000011 14 6 0.000000209 0.000001118 -0.000003097 15 6 0.000000290 -0.000001088 -0.000001759 16 6 0.000000157 -0.000001233 -0.000000401 17 6 -0.000000311 0.000001824 0.000000322 18 6 0.000000323 -0.000001035 -0.000001682 19 6 0.000000162 -0.000001055 -0.000000534 20 6 -0.000000304 0.000002052 0.000000337 21 6 -0.000000173 -0.000002271 0.000004151 22 6 0.000000596 -0.000002755 -0.000002104 23 6 -0.000000079 0.000000615 -0.000000165 24 6 0.000000159 -0.000000082 -0.000001307 25 6 -0.000000640 0.000000030 0.000005585 26 6 0.000000277 -0.000000935 -0.000001512 27 6 -0.000000113 0.000001699 -0.000000720 28 6 0.000000157 0.000000010 -0.000001269 29 6 -0.000000225 0.000002613 -0.000000368 30 6 -0.000000116 0.000001761 -0.000000635 31 6 -0.000000456 0.000002653 -0.000000196 32 1 0.000000451 -0.000001613 -0.000002288 33 1 0.000000033 -0.000001656 0.000001530 34 1 0.000000244 -0.000002859 0.000001016 35 1 0.000000019 0.000002226 -0.000002697 36 1 0.000000156 0.000001508 -0.000003192 37 1 0.000000409 0.000000718 -0.000004466 38 1 -0.000000434 0.000001593 0.000001926 39 1 -0.000000456 0.000002932 0.000000695 40 1 0.000000365 -0.000002176 -0.000000845 41 1 -0.000000470 0.000003340 0.000000607 42 1 0.000000010 -0.000003609 0.000003850 43 1 0.000000748 -0.000003788 -0.000002283 44 1 -0.000000878 0.000001069 0.000006644 45 1 0.000000483 -0.000002325 -0.000001904 46 1 -0.000000238 0.000002347 -0.000000590 47 1 0.000000222 -0.000000700 -0.000001330 48 1 -0.000000508 0.000003983 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 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 19 20 21 56 DE= 2.73D-11 DEPred=-1.21D-12 R=-2.25D+01 Trust test=-2.25D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00235 0.00279 0.00319 0.00531 Eigenvalues --- 0.00697 0.00963 0.01402 0.01422 0.01476 Eigenvalues --- 0.01745 0.01758 0.01909 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02103 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02165 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02401 Eigenvalues --- 0.02445 0.02601 0.02931 0.03760 0.04475 Eigenvalues --- 0.04797 0.04917 0.05320 0.05504 0.05616 Eigenvalues --- 0.05620 0.05815 0.05865 0.06504 0.07127 Eigenvalues --- 0.07869 0.08318 0.08380 0.09403 0.12581 Eigenvalues --- 0.14065 0.14903 0.15662 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16025 Eigenvalues --- 0.16042 0.16068 0.16132 0.16394 0.17099 Eigenvalues --- 0.17826 0.18895 0.19461 0.20093 0.21984 Eigenvalues --- 0.22444 0.22765 0.23020 0.23965 0.24010 Eigenvalues --- 0.24243 0.24353 0.24857 0.24938 0.24995 Eigenvalues --- 0.25095 0.25600 0.25781 0.26145 0.26380 Eigenvalues --- 0.27635 0.28237 0.28739 0.28964 0.30567 Eigenvalues --- 0.31300 0.31830 0.32900 0.34311 0.34428 Eigenvalues --- 0.34543 0.34665 0.34714 0.34841 0.35129 Eigenvalues --- 0.35389 0.35435 0.35461 0.35539 0.35631 Eigenvalues --- 0.35666 0.35691 0.35744 0.35947 0.36135 Eigenvalues --- 0.36206 0.40729 0.41118 0.41425 0.41661 Eigenvalues --- 0.42118 0.42788 0.43869 0.44294 0.45165 Eigenvalues --- 0.45672 0.46205 0.46280 0.46913 0.47127 Eigenvalues --- 0.47165 0.48148 0.48754 0.49504 0.50705 Eigenvalues --- 0.51254 0.53090 0.53678 0.55100 0.59294 Eigenvalues --- 0.62319 0.63421 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.96514963D-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= 4.34971392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000025 0.000004 NO Predicted change in Energy=-3.246686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779784 2.571939 2 9 0 -3.577696 -1.139218 1.743108 3 9 0 -7.049511 -1.127868 -1.420478 4 8 0 -0.882468 0.274175 -1.279900 5 7 0 -2.122135 2.064592 0.712177 6 7 0 1.551503 -1.020736 0.240376 7 7 0 -1.799253 2.770896 -0.407727 8 7 0 -3.447489 3.818498 0.734412 9 7 0 8.667875 0.997731 -1.656639 10 6 0 -1.573647 -0.217551 -0.146177 11 6 0 -0.893204 -1.575605 0.259523 12 6 0 -1.443068 0.809677 1.014528 13 6 0 -3.058493 -0.466913 -0.481490 14 6 0 -0.817694 -2.546675 -0.933205 15 6 0 0.479826 -1.401647 0.870029 16 6 0 -3.987531 -0.910861 0.464955 17 6 0 -3.547699 -0.259424 -1.777333 18 6 0 2.665983 -0.992360 1.062385 19 6 0 -5.327031 -1.140560 0.184213 20 6 0 -4.884649 -0.475827 -2.111453 21 6 0 -3.105040 2.705774 1.373437 22 6 0 2.426223 -1.373298 2.361541 23 6 0 -5.752029 -0.912992 -1.119053 24 6 0 3.961036 -0.571658 0.497261 25 6 0 -2.625311 3.807671 -0.347701 26 6 0 5.140659 -0.577536 1.264737 27 6 0 4.032665 -0.150494 -0.843019 28 6 0 6.350617 -0.175558 0.717261 29 6 0 5.237889 0.253453 -1.401971 30 6 0 6.408412 0.244275 -0.624119 31 6 0 7.654312 0.659618 -1.193592 32 1 0 -1.532777 -2.017343 1.027974 33 1 0 -0.384603 1.023921 1.175037 34 1 0 -1.874213 0.421604 1.936222 35 1 0 -0.168681 -2.145058 -1.712381 36 1 0 -1.810723 -2.717969 -1.355548 37 1 0 -0.414586 -3.508364 -0.604828 38 1 0 -1.072618 1.231549 -1.347317 39 1 0 -2.850937 0.073860 -2.536591 40 1 0 -6.007274 -1.482890 0.954255 41 1 0 -5.250587 -0.311700 -3.118338 42 1 0 -3.526852 2.336742 2.297466 43 1 0 3.115726 -1.435868 3.190230 44 1 0 -2.626806 4.576582 -1.107802 45 1 0 5.120116 -0.901403 2.299389 46 1 0 3.127989 -0.143667 -1.438557 47 1 0 7.252033 -0.185658 1.319907 48 1 0 5.279138 0.576681 -2.436365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665505 4.289582 6.325971 0.000000 5 N 5.154501 3.666862 6.246523 2.951395 0.000000 6 N 2.575303 5.346113 8.760557 3.148372 4.820525 7 N 6.013185 4.803951 6.617495 2.799071 1.362829 8 N 7.242624 5.060965 6.487268 4.816535 2.198464 9 N 9.384216 12.887159 15.862225 9.585120 11.098369 10 C 3.910788 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742042 2.980883 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433466 2.951292 14 C 3.921295 4.094044 6.409836 2.842813 5.066816 15 C 1.766452 4.158681 7.874789 3.047364 4.337042 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310321 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282394 10.028649 4.436430 5.691543 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696605 21 C 6.043813 3.891533 6.169410 4.229976 1.347027 22 C 1.723894 6.040223 10.205559 5.188612 5.935237 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662032 11.190140 5.228122 6.633322 25 C 7.157705 5.454377 6.714457 4.048714 2.101155 26 C 4.723087 8.749517 12.494539 6.593835 7.748183 27 C 4.999937 8.098347 11.140168 4.952751 6.723600 28 C 6.100935 10.027582 13.602951 7.517209 8.763893 29 C 6.319801 9.462853 12.364813 6.121609 7.868913 30 C 6.794755 10.355683 13.551113 7.320374 8.824368 31 C 8.222136 11.748107 14.813811 8.545913 10.059066 32 H 2.777837 2.337566 6.100856 3.316662 4.136335 33 H 3.336443 3.898425 7.469129 2.614709 2.077559 34 H 3.494493 2.318472 6.360189 3.368789 2.063774 35 H 4.399898 4.957168 6.961732 2.559145 5.235993 36 H 4.789111 3.900810 5.475175 3.133737 5.219708 37 H 3.803865 4.596838 7.096075 3.870690 5.975622 38 H 5.272817 4.631056 6.426154 0.978400 2.457022 39 H 6.527044 4.507279 4.507537 2.343985 3.879259 40 H 6.968353 2.577450 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486968 42 H 5.952668 3.520255 6.183507 4.903518 2.135518 43 H 2.455651 6.854492 11.166268 6.236334 6.769723 44 H 8.089674 6.457728 7.224876 4.645755 3.142787 45 H 4.451946 8.718827 12.727472 7.086912 7.985397 46 H 4.934415 7.488680 10.224993 4.035285 6.088174 47 H 6.797115 10.879863 14.592178 8.552225 9.659606 48 H 7.142877 9.942627 12.487318 6.276489 8.179611 6 7 8 9 10 6 N 0.000000 7 N 5.101380 0.000000 8 N 6.975111 2.262440 0.000000 9 N 7.636467 10.689465 12.667119 0.000000 10 C 3.249784 3.008342 4.536123 10.423397 0.000000 11 C 2.506958 4.489791 5.987173 10.085038 1.572230 12 C 3.594047 2.448685 3.626179 10.459525 1.555469 13 C 4.698923 3.474843 4.471519 11.875768 1.542525 14 C 3.052683 5.432876 7.086056 10.151956 2.572100 15 C 1.300018 4.923107 6.533920 8.898608 2.579053 16 C 5.544673 4.370981 4.767713 12.973172 2.584762 17 C 5.536479 3.757090 4.790443 12.280686 2.561113 18 C 1.385124 6.021765 7.786299 6.883042 4.476093 19 C 6.879806 5.300481 5.331759 14.276499 3.879303 20 C 6.874015 4.792032 5.348421 13.639983 3.858983 21 C 6.070758 2.209495 1.328074 12.276005 3.633210 22 C 2.321374 6.534358 8.006421 7.792675 4.860387 23 C 7.429753 5.449905 5.579716 14.555875 4.346148 24 C 2.464449 6.721056 8.614868 5.408938 5.583200 25 C 6.411328 1.326980 1.359066 11.710898 4.165215 26 C 3.758695 7.884891 9.662435 4.843259 6.870385 27 C 2.843805 6.537221 8.613587 4.844128 5.649851 28 C 4.896248 8.738854 10.580910 3.518763 7.971277 29 C 4.232056 7.539721 9.628575 3.519036 6.942326 30 C 5.092855 8.590483 10.571635 2.595953 8.009680 31 C 6.490311 9.718280 11.702380 1.164493 9.328544 32 H 3.335614 5.005945 6.148930 10.970467 2.149315 33 H 2.966938 2.749236 4.169542 9.485064 2.168106 34 H 4.085556 3.319472 3.931722 11.152408 2.198919 35 H 2.834853 5.341114 7.231970 9.378963 2.853456 36 H 4.090493 5.570111 7.054951 11.121965 2.787629 37 H 3.281489 6.433138 8.042075 10.193248 3.518982 38 H 3.805203 1.944329 4.082390 9.748208 1.947732 39 H 5.318943 3.593342 5.007758 11.589257 2.725888 40 H 7.606466 6.136542 5.891142 15.110601 4.740156 41 H 7.619194 5.362977 5.929028 14.056129 4.728900 42 H 6.426038 3.239006 2.155235 12.889502 4.038664 43 H 3.364635 7.402646 8.758721 7.761502 5.882697 44 H 7.113777 2.106051 2.154522 11.860827 5.001757 45 H 4.121745 8.288059 9.906083 5.643002 7.159254 46 H 2.464422 5.816786 7.978562 5.660450 4.876586 47 H 5.861637 9.677381 11.439224 3.502120 8.946679 48 H 4.859213 7.683331 9.834492 3.502684 7.268868 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090410 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831267 4.512454 17 C 3.595477 3.656082 1.400565 3.660190 4.953197 18 C 3.694939 4.487084 5.952249 4.305145 2.232442 19 C 4.455755 4.424706 2.458297 4.853854 5.853042 20 C 4.771024 4.823771 2.447796 4.713470 6.206769 21 C 4.946032 2.546792 3.675440 6.175821 5.474997 22 C 3.934210 4.642331 6.243915 4.770238 2.452319 23 C 5.093889 5.107534 2.803678 5.201069 6.559822 24 C 4.962668 5.601784 7.088209 5.364996 3.598146 25 C 5.687580 3.498761 4.298559 6.632345 6.185607 26 C 6.197912 6.732936 8.383773 6.649093 4.749560 27 C 5.245067 5.861403 7.107414 5.410711 4.137943 28 C 7.392064 7.861334 9.489639 7.728578 5.999401 29 C 6.610319 7.126291 8.378315 6.688090 5.526346 30 C 7.576700 8.040558 9.494652 7.752518 6.331640 31 C 8.953647 9.362725 10.795386 9.062174 7.744714 32 H 1.093025 2.828476 2.647665 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.593000 34 H 2.786134 1.089040 2.835016 4.261516 3.162675 35 H 2.176607 4.217886 3.561219 1.090702 2.764429 36 H 2.180662 4.265761 2.718117 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809390 3.776299 39 H 3.791003 3.890240 2.135170 3.684036 4.987601 40 H 5.161876 5.107982 3.433495 5.623690 6.488156 41 H 5.656340 5.730207 3.432540 5.424062 7.066307 42 H 5.137681 2.884443 3.975228 6.451707 5.662738 43 H 4.967906 5.527997 7.248544 5.805894 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021553 45 H 6.385580 6.903191 8.649377 6.958030 4.881148 46 H 4.593900 5.274566 6.268415 4.647391 3.731602 47 H 8.330742 8.757210 10.470487 8.704678 6.895202 48 H 7.070924 7.559828 8.627092 7.013288 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680779 6.871028 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831994 4.349218 6.861316 4.598454 5.043219 22 C 6.704262 7.352464 1.374921 8.056542 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388640 24 C 7.955867 7.851901 1.474285 9.310737 9.222836 25 C 4.978011 4.408617 7.281924 5.662791 5.154007 26 C 9.169221 9.211023 2.517350 10.538362 10.579027 27 C 8.161647 7.638502 2.491409 9.467805 9.012949 28 C 10.367335 10.208167 3.789829 11.729571 11.589779 29 C 9.484166 8.808546 3.773566 10.773893 10.173543 30 C 10.516465 10.035325 4.287113 11.844483 11.413323 31 C 11.863797 11.254796 5.718557 13.177794 12.623678 32 H 2.750838 3.875556 4.322194 3.984601 4.844308 33 H 4.150745 4.513162 3.658436 5.485827 5.770674 34 H 2.899345 4.129751 4.834901 4.175146 5.123650 35 H 4.565923 3.870090 4.130781 5.587008 5.018560 36 H 3.364277 3.039644 5.372617 4.150121 3.879125 37 H 4.545041 4.663344 4.312746 5.510099 5.607821 38 H 4.046105 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687790 1.082999 3.416582 41 H 3.846335 2.168146 8.978519 3.405832 1.083819 42 H 3.757292 4.831614 7.138595 4.449507 5.403029 43 H 7.626205 8.394160 2.219616 8.966799 9.645492 44 H 5.868319 4.968225 7.983510 6.453389 5.624234 45 H 9.290558 9.600147 2.749768 10.661803 10.942211 46 H 7.405577 6.685280 2.681127 8.666864 8.047701 47 H 11.295338 11.235326 4.663577 12.666274 12.615763 48 H 9.823523 8.890807 4.640229 11.059257 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129769 8.900013 0.000000 24 C 7.838283 2.544370 9.852543 0.000000 25 C 2.099198 7.726605 5.714543 7.954398 0.000000 26 C 8.876007 3.033873 11.155521 1.407326 9.063128 27 C 8.001111 3.787494 9.818240 1.406719 7.761511 28 C 9.906669 4.420306 12.263356 2.432158 9.877628 29 C 9.128046 4.971499 11.055267 2.432744 8.693323 30 C 10.027710 5.233406 12.225406 2.812985 9.715058 31 C 11.249002 6.641132 13.498468 4.244445 10.784082 32 H 4.989909 4.226923 4.861214 5.705580 6.084151 33 H 3.204492 3.880102 6.150101 4.678657 3.884426 34 H 2.655013 4.679350 5.114031 6.091577 4.152818 35 H 6.455622 4.891419 5.748374 4.940917 6.582733 36 H 6.208027 5.794532 4.341401 6.430610 6.653066 37 H 7.054615 4.629044 5.957238 5.383763 7.647077 38 H 3.702240 5.725622 5.152480 5.656120 3.169619 39 H 4.720154 7.344003 3.376333 7.484913 4.333992 40 H 5.113080 8.550809 2.165304 10.020299 6.412706 41 H 5.821045 9.491547 2.147123 9.899198 5.615845 42 H 1.080712 7.014813 5.213903 8.232131 3.158055 43 H 7.691025 1.079840 9.873216 2.951863 8.542316 44 H 3.144070 8.542278 6.316848 8.513534 1.081194 45 H 9.028971 2.735619 11.396904 2.167918 9.443204 46 H 7.407920 4.055270 8.919006 2.150473 7.064241 47 H 10.753242 5.077789 13.250780 3.414148 10.783762 48 H 9.452094 5.912821 11.208974 3.415002 8.791026 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161159 8.101643 7.543412 8.420618 33 H 5.753367 4.996404 6.856493 6.232736 7.070351 34 H 7.117416 6.553067 8.336084 7.858359 8.671140 35 H 6.285655 4.731319 7.230722 5.922854 7.081763 36 H 7.731046 6.403108 8.795900 7.649473 8.767215 37 H 6.553303 5.577640 7.656598 6.836459 7.786910 38 H 6.978570 5.313029 7.832423 6.386091 7.580471 39 H 8.873557 7.092425 9.763112 8.169988 9.456327 40 H 11.188945 10.286197 12.429110 11.619827 12.634224 41 H 11.280958 9.559384 12.219586 10.642999 11.935765 42 H 9.202461 8.555423 10.313733 9.738922 10.565204 43 H 2.923117 4.331288 4.262450 5.333450 5.311678 44 H 9.619116 8.170919 10.320262 8.979388 10.031849 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388520 3.254108 0.000000 34 H 10.032207 2.624872 1.777956 0.000000 35 H 8.326738 3.063759 4.292579 4.775867 0.000000 36 H 10.050931 2.499861 4.737026 4.549362 1.775348 37 H 9.100870 2.477809 4.869335 4.902254 1.773625 38 H 8.747002 4.050810 2.622736 3.475658 3.514521 39 H 10.606932 4.337834 4.556489 4.591402 3.577348 40 H 13.994375 4.506906 6.160136 4.655486 6.452797 41 H 13.083750 5.824365 6.625311 6.122598 5.582445 42 H 11.832947 4.954392 3.585676 2.555282 6.887868 43 H 6.648889 5.159655 4.729045 5.470121 5.943557 44 H 11.002334 7.017000 4.781237 5.205413 7.182503 45 H 4.589102 6.864606 5.939106 7.127614 6.753692 46 H 4.603572 5.596176 4.531273 6.060585 3.866339 47 H 2.682162 8.978485 7.733194 9.167169 8.252334 48 H 2.681942 8.070490 6.732029 8.385345 6.132760 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017905 4.842631 0.000000 39 H 3.204874 4.743400 2.432495 0.000000 40 H 4.946883 6.149101 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499081 4.304681 42 H 6.468362 7.230129 4.530911 5.380111 4.748295 43 H 6.824791 5.582187 6.726565 8.406950 9.393132 44 H 7.344239 8.397217 3.696229 4.729289 7.238567 45 H 8.043321 6.772271 7.496527 9.374195 11.223473 46 H 5.569991 4.956423 4.420933 6.082807 9.537930 47 H 9.782853 8.574499 8.855641 10.817113 13.327631 48 H 7.892339 7.242970 6.477630 8.146226 11.963329 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538357 7.691128 0.000000 44 H 5.900998 4.174065 9.359451 0.000000 45 H 11.715417 9.233398 2.257617 10.081274 0.000000 46 H 8.546954 8.024787 4.805789 7.450357 4.302904 47 H 13.267608 11.113167 4.708522 11.232282 2.452906 48 H 10.589118 10.151474 6.355257 8.959255 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690349 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345307393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2446 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2322 1706. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000678 -0.000003344 -0.000002395 2 9 0.000000431 -0.000002853 -0.000000839 3 9 -0.000000105 0.000000815 -0.000000193 4 8 -0.000000263 0.000001523 0.000000558 5 7 -0.000000178 -0.000001356 0.000003181 6 7 0.000000196 -0.000000148 -0.000001470 7 7 -0.000000460 0.000000212 0.000004053 8 7 -0.000000401 -0.000001432 0.000005643 9 7 -0.000000411 0.000003484 0.000000002 10 6 0.000000080 -0.000000061 0.000000188 11 6 0.000000185 -0.000000411 -0.000001802 12 6 0.000000013 -0.000001504 0.000001456 13 6 -0.000000080 0.000000186 -0.000000089 14 6 0.000000231 0.000001034 -0.000003179 15 6 0.000000392 -0.000001082 -0.000001791 16 6 0.000000178 -0.000001275 -0.000000290 17 6 -0.000000313 0.000001799 0.000000337 18 6 0.000000266 -0.000001019 -0.000001632 19 6 0.000000229 -0.000001047 -0.000000450 20 6 -0.000000296 0.000002049 0.000000339 21 6 -0.000000132 -0.000002317 0.000004264 22 6 0.000000589 -0.000002810 -0.000002079 23 6 -0.000000018 0.000000663 -0.000000237 24 6 0.000000167 -0.000000100 -0.000001303 25 6 -0.000000745 0.000000093 0.000005761 26 6 0.000000308 -0.000000940 -0.000001476 27 6 -0.000000145 0.000001715 -0.000000822 28 6 0.000000116 -0.000000089 -0.000001029 29 6 -0.000000350 0.000002614 -0.000000421 30 6 -0.000000139 0.000001788 -0.000000667 31 6 -0.000000306 0.000002684 -0.000000293 32 1 0.000000454 -0.000001608 -0.000002311 33 1 0.000000013 -0.000001618 0.000001566 34 1 0.000000249 -0.000002876 0.000000980 35 1 0.000000025 0.000002245 -0.000002687 36 1 0.000000171 0.000001518 -0.000003163 37 1 0.000000396 0.000000742 -0.000004452 38 1 -0.000000406 0.000001608 0.000001946 39 1 -0.000000425 0.000002912 0.000000728 40 1 0.000000356 -0.000002175 -0.000000835 41 1 -0.000000496 0.000003340 0.000000588 42 1 0.000000001 -0.000003590 0.000003841 43 1 0.000000739 -0.000003782 -0.000002311 44 1 -0.000000859 0.000001037 0.000006626 45 1 0.000000524 -0.000002301 -0.000001942 46 1 -0.000000200 0.000002363 -0.000000563 47 1 0.000000246 -0.000000696 -0.000001329 48 1 -0.000000505 0.000004012 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 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 19 20 21 57 DE= 2.23D-11 DEPred=-3.25D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00238 0.00286 0.00324 0.00531 Eigenvalues --- 0.00698 0.00963 0.01405 0.01422 0.01475 Eigenvalues --- 0.01739 0.01757 0.01906 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02401 Eigenvalues --- 0.02445 0.02609 0.02928 0.03762 0.04454 Eigenvalues --- 0.04776 0.04895 0.05326 0.05503 0.05597 Eigenvalues --- 0.05620 0.05810 0.05875 0.06506 0.07147 Eigenvalues --- 0.07927 0.08300 0.08382 0.09402 0.12588 Eigenvalues --- 0.14106 0.14850 0.15623 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16040 0.16068 0.16131 0.16395 0.17100 Eigenvalues --- 0.17821 0.18838 0.19498 0.20105 0.21973 Eigenvalues --- 0.22441 0.22736 0.22992 0.23963 0.23999 Eigenvalues --- 0.24226 0.24351 0.24863 0.24906 0.24993 Eigenvalues --- 0.25097 0.25597 0.25779 0.26150 0.26355 Eigenvalues --- 0.27647 0.28257 0.28705 0.28965 0.30512 Eigenvalues --- 0.31307 0.31830 0.33102 0.34308 0.34430 Eigenvalues --- 0.34543 0.34667 0.34716 0.34837 0.35133 Eigenvalues --- 0.35362 0.35435 0.35462 0.35539 0.35632 Eigenvalues --- 0.35668 0.35692 0.35753 0.35953 0.36142 Eigenvalues --- 0.36219 0.40719 0.41155 0.41410 0.41594 Eigenvalues --- 0.42111 0.42790 0.43893 0.44316 0.45211 Eigenvalues --- 0.45664 0.46190 0.46282 0.46931 0.47125 Eigenvalues --- 0.47167 0.48131 0.48801 0.49548 0.50588 Eigenvalues --- 0.51254 0.53055 0.53691 0.55105 0.59351 Eigenvalues --- 0.62398 0.63449 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.07021634D-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= 4.71445367D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 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0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 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D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 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 0.000054 0.000004 NO Predicted change in Energy=-9.174107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779809 2.571942 2 9 0 -3.577693 -1.139193 1.743122 3 9 0 -7.049521 -1.127863 -1.420450 4 8 0 -0.882468 0.274145 -1.279916 5 7 0 -2.122114 2.064594 0.712145 6 7 0 1.551497 -1.020743 0.240382 7 7 0 -1.799232 2.770882 -0.407770 8 7 0 -3.447450 3.818514 0.734367 9 7 0 8.667853 0.997799 -1.656616 10 6 0 -1.573645 -0.217563 -0.146183 11 6 0 -0.893209 -1.575616 0.259529 12 6 0 -1.443055 0.809679 1.014508 13 6 0 -3.058495 -0.466920 -0.481488 14 6 0 -0.817703 -2.546697 -0.933189 15 6 0 0.479822 -1.401659 0.870035 16 6 0 -3.987531 -0.910850 0.464968 17 6 0 -3.547704 -0.259447 -1.777331 18 6 0 2.665978 -0.992372 1.062389 19 6 0 -5.327034 -1.140544 0.184234 20 6 0 -4.884657 -0.475846 -2.111444 21 6 0 -3.105008 2.705795 1.373404 22 6 0 2.426222 -1.373321 2.361543 23 6 0 -5.752036 -0.912992 -1.119034 24 6 0 3.961029 -0.571659 0.497267 25 6 0 -2.625280 3.807665 -0.347751 26 6 0 5.140669 -0.577620 1.264717 27 6 0 4.032637 -0.150398 -0.842983 28 6 0 6.350623 -0.175625 0.717245 29 6 0 5.237857 0.253567 -1.401930 30 6 0 6.408397 0.244308 -0.624104 31 6 0 7.654293 0.659669 -1.193573 32 1 0 -1.532785 -2.017344 1.027985 33 1 0 -0.384588 1.023917 1.175012 34 1 0 -1.874200 0.421618 1.936209 35 1 0 -0.168685 -2.145091 -1.712368 36 1 0 -1.810732 -2.717990 -1.355531 37 1 0 -0.414600 -3.508386 -0.604802 38 1 0 -1.072612 1.231520 -1.347343 39 1 0 -2.850942 0.073822 -2.536596 40 1 0 -6.007276 -1.482860 0.954283 41 1 0 -5.250598 -0.311731 -3.118329 42 1 0 -3.526817 2.336778 2.297440 43 1 0 3.115726 -1.435890 3.190231 44 1 0 -2.626773 4.576567 -1.107862 45 1 0 5.120142 -0.901571 2.299344 46 1 0 3.127948 -0.143508 -1.438501 47 1 0 7.252053 -0.185790 1.319870 48 1 0 5.279091 0.576873 -2.436302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665518 4.289583 6.325971 0.000000 5 N 5.154523 3.666861 6.246525 2.951396 0.000000 6 N 2.575303 5.346106 8.760556 3.148369 4.820506 7 N 6.013208 4.803951 6.617497 2.799069 1.362829 8 N 7.242646 5.060969 6.487280 4.816536 2.198464 9 N 9.384216 12.887139 15.862220 9.585104 11.098309 10 C 3.910799 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406579 3.868617 12 C 3.742062 2.980882 6.412141 2.421867 1.458547 13 C 5.065582 2.381261 4.152925 2.433466 2.951293 14 C 3.921286 4.094051 6.409842 2.842810 5.066816 15 C 1.766452 4.158678 7.874788 3.047368 4.337040 16 C 5.270047 1.361538 3.602454 3.753698 3.520532 17 C 6.310325 3.628835 3.625498 2.763263 3.692013 18 C 2.552559 6.282387 10.028647 4.436433 5.691533 19 C 6.573656 2.343145 2.354173 4.888685 4.563235 20 C 7.452786 4.123816 2.364156 4.155892 4.696608 21 C 6.043833 3.891536 6.169419 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188623 5.935245 23 C 7.538967 3.601509 1.349255 5.014764 5.039401 24 C 3.997950 7.662021 11.190138 5.228119 6.633297 25 C 7.157727 5.454378 6.714464 4.048715 2.101155 26 C 4.723088 8.749518 12.494543 6.593850 7.748203 27 C 4.999936 8.098319 11.140158 4.952717 6.723509 28 C 6.100935 10.027579 13.602953 7.517217 8.763896 29 C 6.319800 9.462825 12.364803 6.121576 7.868819 30 C 6.794755 10.355666 13.551109 7.320362 8.824320 31 C 8.222135 11.748088 14.813807 8.545898 10.059011 32 H 2.777836 2.337567 6.100851 3.316661 4.136337 33 H 3.336467 3.898424 7.469130 2.614711 2.077559 34 H 3.494511 2.318470 6.360188 3.368789 2.063774 35 H 4.399888 4.957174 6.961743 2.559141 5.235990 36 H 4.789104 3.900821 5.475183 3.133730 5.219708 37 H 3.803847 4.596845 7.096079 3.870687 5.975622 38 H 5.272834 4.631056 6.426155 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879263 40 H 6.968351 2.577450 2.617566 5.860236 5.266645 41 H 8.409057 5.207399 2.604801 4.775308 5.486972 42 H 5.952688 3.520260 6.183517 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236345 6.769732 44 H 8.089696 6.457729 7.224883 4.645754 3.142787 45 H 4.451947 8.718841 12.727481 7.086942 7.985463 46 H 4.934413 7.488641 10.224977 4.035223 6.088033 47 H 6.797116 10.879867 14.592185 8.552243 9.659636 48 H 7.142876 9.942589 12.487303 6.276439 8.179478 6 7 8 9 10 6 N 0.000000 7 N 5.101363 0.000000 8 N 6.975091 2.262440 0.000000 9 N 7.636467 10.689402 12.667036 0.000000 10 C 3.249776 3.008341 4.536125 10.423377 0.000000 11 C 2.506958 4.489789 5.987174 10.085038 1.572229 12 C 3.594030 2.448685 3.626179 10.459481 1.555469 13 C 4.698919 3.474844 4.471525 11.875755 1.542525 14 C 3.052690 5.432874 7.086059 10.151973 2.572100 15 C 1.300018 4.923106 6.533918 8.898607 2.579053 16 C 5.544668 4.370981 4.767719 12.973157 2.584762 17 C 5.536478 3.757092 4.790453 12.280678 2.561114 18 C 1.385124 6.021757 7.786285 6.883042 4.476091 19 C 6.879803 5.300482 5.331767 14.276487 3.879303 20 C 6.874014 4.792034 5.348433 13.639978 3.858984 21 C 6.070738 2.209495 1.328074 12.275933 3.633213 22 C 2.321375 6.534369 8.006427 7.792674 4.860392 23 C 7.429752 5.449906 5.579727 14.555868 4.346148 24 C 2.464449 6.721032 8.614836 5.408937 5.583192 25 C 6.411309 1.326980 1.359066 11.710821 4.165216 26 C 3.758694 7.884916 9.662456 4.843259 6.870393 27 C 2.843806 6.537123 8.613478 4.844128 5.649818 28 C 4.896247 8.738861 10.580911 3.518763 7.971279 29 C 4.232057 7.539619 9.628456 3.519036 6.942293 30 C 5.092854 8.590434 10.571571 2.595953 8.009665 31 C 6.490310 9.718222 11.702305 1.164493 9.328526 32 H 3.335615 5.005946 6.148935 10.970468 2.149315 33 H 2.966916 2.749236 4.169540 9.485014 2.168106 34 H 4.085539 3.319472 3.931722 11.152365 2.198918 35 H 2.834858 5.341109 7.231971 9.378980 2.853456 36 H 4.090498 5.570108 7.054957 11.121982 2.787628 37 H 3.281500 6.433135 8.042078 10.193280 3.518982 38 H 3.805194 1.944328 4.082391 9.748175 1.947732 39 H 5.318943 3.593345 5.007768 11.589251 2.725888 40 H 7.606462 6.136542 5.891149 15.110588 4.740157 41 H 7.619195 5.362980 5.929042 14.056128 4.728900 42 H 6.426018 3.239006 2.155235 12.889430 4.038668 43 H 3.364635 7.402659 8.758728 7.761500 5.882702 44 H 7.113759 2.106051 2.154522 11.860745 5.001758 45 H 4.121742 8.288131 9.906160 5.643002 7.159278 46 H 2.464425 5.816630 7.978398 5.660450 4.876531 47 H 5.861636 9.677417 11.439258 3.502120 8.946690 48 H 4.859215 7.683181 9.834322 3.502684 7.268821 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831273 4.512452 17 C 3.595475 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487074 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853861 5.853040 20 C 4.771023 4.823772 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474995 22 C 3.934210 4.642337 6.243917 4.770233 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601763 7.088204 5.365003 3.598146 25 C 5.687581 3.498761 4.298563 6.632345 6.185606 26 C 6.197910 6.732950 8.383780 6.649079 4.749559 27 C 5.245068 5.861332 7.107391 5.410747 4.137944 28 C 7.392062 7.861335 9.489642 7.728571 5.999400 29 C 6.610320 7.126220 8.378291 6.688124 5.526346 30 C 7.576700 8.040521 9.494641 7.752532 6.331639 31 C 8.953647 9.362684 10.795373 9.062190 7.744713 32 H 1.093025 2.828479 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162671 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809387 3.776301 39 H 3.791000 3.890241 2.135170 3.684033 4.987602 40 H 5.161877 5.107982 3.433495 5.623698 6.488154 41 H 5.656338 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884444 3.975235 6.451713 5.662735 43 H 4.967907 5.528004 7.248546 5.805889 3.511761 44 H 6.536387 4.482755 5.100538 7.351472 7.021552 45 H 6.385576 6.903241 8.649396 6.957996 4.881145 46 H 4.593904 5.274456 6.268377 4.647453 3.731603 47 H 8.330740 8.757231 10.470497 8.704660 6.895201 48 H 7.070926 7.559731 8.627058 7.013339 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349226 6.861301 4.598461 5.043228 22 C 6.704260 7.352468 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955859 7.851900 1.474285 9.310731 9.222836 25 C 4.978014 4.408624 7.281914 5.662796 5.154015 26 C 9.169225 9.211032 2.517350 10.538365 10.579035 27 C 8.161625 7.638486 2.491409 9.467787 9.012937 28 C 10.367335 10.208173 3.789829 11.729571 11.589785 29 C 9.484143 8.808529 3.773565 10.773875 10.173531 30 C 10.516453 10.035319 4.287112 11.844473 11.413319 31 C 11.863783 11.254789 5.718556 13.177782 12.623673 32 H 2.750836 3.875551 4.322194 3.984597 4.844303 33 H 4.150745 4.513164 3.658424 5.485827 5.770675 34 H 2.899343 4.129751 4.834889 4.175144 5.123649 35 H 4.565931 3.870096 4.130781 5.587018 5.018568 36 H 3.364287 3.039642 5.372619 4.150131 3.879127 37 H 4.545045 4.663343 4.312750 5.510104 5.607822 38 H 4.046106 2.921293 4.972883 5.106126 4.246250 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757300 4.831623 7.138579 4.449516 5.403040 43 H 7.626204 8.394164 2.219616 8.966796 9.645495 44 H 5.868322 4.968232 7.983501 6.453393 5.624242 45 H 9.290573 9.600164 2.749768 10.661814 10.942225 46 H 7.405542 6.685251 2.681126 8.666837 8.047679 47 H 11.295345 11.235338 4.663577 12.666279 12.615774 48 H 9.823491 8.890780 4.640229 11.059231 10.223283 21 22 23 24 25 21 C 0.000000 22 C 6.943350 0.000000 23 C 5.129777 8.900012 0.000000 24 C 7.838252 2.544370 9.852541 0.000000 25 C 2.099198 7.726614 5.714550 7.954370 0.000000 26 C 8.876025 3.033874 11.155526 1.407326 9.063153 27 C 8.001011 3.787492 9.818226 1.406719 7.761403 28 C 9.906668 4.420307 12.263359 2.432158 9.877634 29 C 9.127940 4.971498 11.055253 2.432743 8.693206 30 C 10.027653 5.233405 12.225400 2.812985 9.714999 31 C 11.248935 6.641131 13.498461 4.244444 10.784011 32 H 4.989914 4.226923 4.861210 5.705581 6.084154 33 H 3.204490 3.880111 6.150102 4.678631 3.884425 34 H 2.655014 4.679353 5.114030 6.091555 4.152819 35 H 6.455623 4.891414 5.748384 4.940922 6.582731 36 H 6.208034 5.794528 4.341408 6.430616 6.653066 37 H 7.054618 4.629037 5.957241 5.383776 7.647077 38 H 3.702240 5.725633 5.152481 5.656110 3.169620 39 H 4.720162 7.344008 3.376333 7.484913 4.333999 40 H 5.113086 8.550806 2.165304 10.020292 6.412710 41 H 5.821055 9.491551 2.147122 9.899200 5.615855 42 H 1.080712 7.014814 5.213914 8.232100 3.158055 43 H 7.691030 1.079840 9.873216 2.951862 8.542326 44 H 3.144070 8.542288 6.316854 8.513507 1.081194 45 H 9.029039 2.735621 11.396916 2.167917 9.443282 46 H 7.407771 4.055268 8.918984 2.150473 7.064074 47 H 10.753271 5.077790 13.250788 3.414148 10.783800 48 H 9.451946 5.912819 11.208954 3.415002 8.790856 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831093 6.161163 8.101642 7.543415 8.420619 33 H 5.753385 4.996318 6.856495 6.232653 7.070308 34 H 7.117427 6.553001 8.336083 7.858293 8.671104 35 H 6.285638 4.731357 7.230712 5.922891 7.081776 36 H 7.731033 6.403140 8.795893 7.649504 8.767227 37 H 6.553282 5.577700 7.656589 6.836518 7.786936 38 H 6.978589 5.312969 7.832432 6.386031 7.580445 39 H 8.873568 7.092409 9.763120 8.169972 9.456323 40 H 11.188946 10.286179 12.429108 11.619808 12.634214 41 H 11.280967 9.559376 12.219594 10.642991 11.935765 42 H 9.202475 8.555329 10.313729 9.738821 10.565147 43 H 2.923119 4.331285 4.262451 5.333447 5.311676 44 H 9.619144 8.170807 10.320270 8.979265 10.031788 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388473 3.254111 0.000000 34 H 10.032167 2.624876 1.777956 0.000000 35 H 8.326753 3.063759 4.292573 4.775865 0.000000 36 H 10.050945 2.499862 4.737025 4.549365 1.775348 37 H 9.100899 2.477809 4.869333 4.902254 1.773625 38 H 8.746972 4.050810 2.622737 3.475657 3.514517 39 H 10.606926 4.337828 4.556491 4.591401 3.577349 40 H 13.994363 4.506904 6.160136 4.655485 6.452808 41 H 13.083749 5.824360 6.625313 6.122599 5.582452 42 H 11.832882 4.954399 3.585674 2.555283 6.887871 43 H 6.648887 5.159656 4.729055 5.470125 5.943551 44 H 11.002260 7.017002 4.781236 5.205413 7.182500 45 H 4.589102 6.864601 5.939165 7.127659 6.753656 46 H 4.603572 5.596182 4.531141 6.060488 3.866411 47 H 2.682162 8.978483 7.733218 9.167186 8.252314 48 H 2.681942 8.070495 6.731916 8.385256 6.132816 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842628 0.000000 39 H 3.204866 4.743395 2.432498 0.000000 40 H 4.946896 6.149108 6.084099 4.957009 0.000000 41 H 4.553044 6.318488 4.793077 2.499082 4.304681 42 H 6.468372 7.230135 4.530912 5.380119 4.748303 43 H 6.824788 5.582179 6.726576 8.406956 9.393128 44 H 7.344238 8.397216 3.696229 4.729296 7.238570 45 H 8.043290 6.772217 7.496573 9.374214 11.223481 46 H 5.570045 4.956522 4.420827 6.082777 9.537904 47 H 9.782836 8.574472 8.855666 10.817127 13.327635 48 H 7.892387 7.243055 6.477540 8.146199 11.963304 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538360 7.691130 0.000000 44 H 5.901008 4.174065 9.359462 0.000000 45 H 11.715432 9.233462 2.257623 10.081356 0.000000 46 H 8.546938 8.024648 4.805785 7.450184 4.302904 47 H 13.267620 11.113192 4.708524 11.232324 2.452907 48 H 10.589104 10.151335 6.355252 8.959072 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690343 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2351025702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2435 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 912. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000667 -0.000003297 -0.000002368 2 9 0.000000477 -0.000002880 -0.000000669 3 9 -0.000000067 0.000000833 -0.000000208 4 8 -0.000000270 0.000001535 0.000000730 5 7 -0.000000495 -0.000001124 0.000003525 6 7 0.000000088 -0.000000111 -0.000001478 7 7 -0.000000350 0.000000389 0.000003794 8 7 -0.000000425 -0.000001897 0.000006075 9 7 -0.000000589 0.000003389 0.000000068 10 6 -0.000000133 -0.000000119 -0.000000023 11 6 0.000000339 -0.000000562 -0.000001828 12 6 0.000000172 -0.000001815 0.000001415 13 6 0.000000012 0.000000164 0.000000123 14 6 0.000000190 0.000001177 -0.000003062 15 6 0.000000316 -0.000001105 -0.000001846 16 6 0.000000168 -0.000001135 -0.000000757 17 6 -0.000000137 0.000001829 0.000000520 18 6 0.000000361 -0.000001011 -0.000001708 19 6 0.000000205 -0.000001050 -0.000000521 20 6 -0.000000306 0.000002077 0.000000246 21 6 -0.000000370 -0.000002097 0.000004243 22 6 0.000000571 -0.000002802 -0.000002056 23 6 -0.000000126 0.000000541 0.000000060 24 6 0.000000155 -0.000000076 -0.000001280 25 6 -0.000000541 0.000000093 0.000005472 26 6 0.000000243 -0.000000922 -0.000001504 27 6 -0.000000146 0.000001660 -0.000000686 28 6 0.000000117 0.000000002 -0.000001159 29 6 -0.000000315 0.000002595 -0.000000461 30 6 -0.000000261 0.000001700 -0.000000540 31 6 0.000000052 0.000002839 -0.000000425 32 1 0.000000496 -0.000001605 -0.000002297 33 1 0.000000067 -0.000001619 0.000001540 34 1 0.000000240 -0.000002828 0.000000989 35 1 0.000000004 0.000002200 -0.000002684 36 1 0.000000178 0.000001505 -0.000003193 37 1 0.000000413 0.000000707 -0.000004478 38 1 -0.000000450 0.000001648 0.000001934 39 1 -0.000000457 0.000002948 0.000000652 40 1 0.000000381 -0.000002169 -0.000000868 41 1 -0.000000487 0.000003352 0.000000552 42 1 0.000000119 -0.000003556 0.000003651 43 1 0.000000721 -0.000003813 -0.000002268 44 1 -0.000000872 0.000001078 0.000006629 45 1 0.000000521 -0.000002286 -0.000001910 46 1 -0.000000250 0.000002321 -0.000000611 47 1 0.000000253 -0.000000671 -0.000001320 48 1 -0.000000480 0.000003967 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001812 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 0.000000068 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 19 20 21 58 DE= -1.27D-11 DEPred=-9.17D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00234 0.00272 0.00333 0.00533 Eigenvalues --- 0.00702 0.00965 0.01402 0.01411 0.01471 Eigenvalues --- 0.01746 0.01752 0.01909 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02122 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02402 Eigenvalues --- 0.02445 0.02615 0.02923 0.03759 0.04562 Eigenvalues --- 0.04806 0.04938 0.05341 0.05506 0.05620 Eigenvalues --- 0.05657 0.05824 0.05864 0.06515 0.07157 Eigenvalues --- 0.07937 0.08297 0.08385 0.09405 0.12629 Eigenvalues --- 0.14037 0.14952 0.15709 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16026 Eigenvalues --- 0.16041 0.16071 0.16131 0.16390 0.17073 Eigenvalues --- 0.17815 0.18852 0.19579 0.20131 0.21985 Eigenvalues --- 0.22444 0.22738 0.23098 0.23988 0.24047 Eigenvalues --- 0.24241 0.24357 0.24856 0.24958 0.24998 Eigenvalues --- 0.25108 0.25596 0.25776 0.26168 0.26391 Eigenvalues --- 0.27734 0.28253 0.28826 0.28977 0.30695 Eigenvalues --- 0.31420 0.31862 0.33106 0.34331 0.34432 Eigenvalues --- 0.34543 0.34664 0.34728 0.34865 0.35134 Eigenvalues --- 0.35420 0.35438 0.35464 0.35540 0.35637 Eigenvalues --- 0.35664 0.35702 0.35772 0.35939 0.36158 Eigenvalues --- 0.36288 0.40804 0.41161 0.41462 0.41541 Eigenvalues --- 0.42097 0.42799 0.43909 0.44308 0.45233 Eigenvalues --- 0.45690 0.46253 0.46353 0.46913 0.47126 Eigenvalues --- 0.47198 0.48147 0.48862 0.49451 0.51206 Eigenvalues --- 0.51290 0.53326 0.53738 0.55111 0.59591 Eigenvalues --- 0.62423 0.63624 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.30732074D-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: 0.20963 0.79037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 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-0.72172 D7 1.40255 -0.00000 -0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 0.00000 -0.00000 0.00000 -0.00000 3.12279 D9 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D10 -0.98755 -0.00000 -0.00000 0.00000 0.00000 -0.98755 D11 1.10363 0.00000 -0.00000 0.00000 0.00000 1.10363 D12 -3.12401 -0.00000 -0.00000 0.00000 0.00000 -3.12401 D13 2.13350 -0.00000 -0.00001 0.00001 0.00000 2.13350 D14 -2.05850 0.00000 -0.00001 0.00001 0.00000 -2.05850 D15 -0.00296 -0.00000 -0.00001 0.00001 0.00000 -0.00296 D16 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D17 -3.13812 -0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12538 0.00000 0.00000 -0.00000 0.00000 -3.12538 D19 0.02224 -0.00000 0.00000 -0.00000 0.00000 0.02224 D20 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 -0.00000 -0.00000 -0.00000 -3.11144 D22 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13484 -0.00000 -0.00000 0.00000 -0.00000 -3.13484 D24 0.00640 -0.00000 -0.00000 0.00000 -0.00000 0.00640 D25 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D26 0.00600 -0.00000 0.00000 -0.00000 0.00000 0.00600 D27 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 -0.00000 0.00000 0.00000 -0.00790 D29 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 -0.00001 0.00000 -0.00000 -0.92761 D31 1.24895 0.00000 -0.00000 0.00000 -0.00000 1.24895 D32 -2.98726 -0.00000 -0.00001 0.00000 -0.00000 -2.98726 D33 -2.99528 -0.00000 -0.00000 0.00000 -0.00000 -2.99528 D34 -0.81872 0.00000 -0.00000 0.00000 -0.00000 -0.81872 D35 1.22826 -0.00000 -0.00000 0.00000 -0.00000 1.22826 D36 1.16667 -0.00000 -0.00000 0.00000 -0.00000 1.16667 D37 -2.93995 0.00000 -0.00000 0.00000 -0.00000 -2.93995 D38 -0.89297 -0.00000 -0.00000 0.00000 -0.00000 -0.89297 D39 1.14740 0.00000 0.00000 -0.00000 0.00000 1.14740 D40 -0.93904 -0.00000 0.00000 -0.00000 0.00000 -0.93904 D41 -3.03923 -0.00000 0.00000 -0.00000 0.00000 -3.03923 D42 -3.08887 0.00000 0.00000 -0.00000 0.00000 -3.08887 D43 1.10788 0.00000 0.00000 -0.00000 0.00000 1.10788 D44 -0.99231 0.00000 0.00000 -0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 -0.00000 0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 0.00000 -3.06473 D47 1.11827 0.00000 0.00000 -0.00000 0.00000 1.11827 D48 -3.10262 0.00000 -0.00000 0.00000 -0.00000 -3.10262 D49 0.04334 0.00000 -0.00000 0.00000 -0.00000 0.04334 D50 1.12337 -0.00000 -0.00000 0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 -0.00000 0.00000 -0.00000 -2.01385 D52 -0.99257 0.00000 -0.00000 0.00000 -0.00000 -0.99257 D53 2.15339 0.00000 -0.00000 0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 -0.00000 0.00000 -0.00000 1.12846 D55 -0.97684 -0.00000 -0.00000 0.00000 -0.00000 -0.97684 D56 -3.06315 -0.00000 -0.00000 0.00000 0.00000 -3.06315 D57 -1.08207 0.00000 -0.00000 0.00000 -0.00000 -1.08207 D58 3.09581 0.00000 -0.00000 0.00000 -0.00000 3.09581 D59 1.00950 0.00000 -0.00000 0.00000 -0.00000 1.00950 D60 -3.12117 -0.00000 -0.00000 0.00000 -0.00000 -3.12117 D61 1.05671 -0.00000 -0.00000 0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 -0.00000 0.00000 -0.00000 -1.02960 D63 1.96118 -0.00000 -0.00002 0.00001 -0.00001 1.96117 D64 -1.22125 -0.00000 -0.00001 0.00001 -0.00001 -1.22126 D65 -2.13084 -0.00000 -0.00002 0.00001 -0.00001 -2.13085 D66 0.96992 -0.00000 -0.00001 0.00001 -0.00001 0.96991 D67 -0.07568 -0.00000 -0.00001 0.00001 -0.00001 -0.07569 D68 3.02508 -0.00000 -0.00001 0.00001 -0.00001 3.02507 D69 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D72 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00473 D73 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D74 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D75 0.00429 -0.00000 -0.00000 0.00000 -0.00000 0.00429 D76 -3.12986 -0.00000 -0.00000 0.00000 -0.00000 -3.12986 D77 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D78 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00001 -0.00000 -0.00001 -3.14027 D87 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D88 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09229 -0.00000 -0.00005 -0.00000 -0.00006 -3.09235 D90 0.04983 -0.00000 -0.00006 -0.00000 -0.00006 0.04977 D91 0.05067 -0.00000 -0.00006 -0.00000 -0.00006 0.05061 D92 -3.09039 -0.00000 -0.00006 -0.00000 -0.00006 -3.09045 D93 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.307130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779806 2.571935 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049519 -1.127859 -1.420460 4 8 0 -0.882469 0.274160 -1.279910 5 7 0 -2.122122 2.064591 0.712163 6 7 0 1.551499 -1.020741 0.240376 7 7 0 -1.799242 2.770888 -0.407746 8 7 0 -3.447463 3.818507 0.734399 9 7 0 8.667864 0.997769 -1.656624 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575613 0.259521 12 6 0 -1.443059 0.809675 1.014518 13 6 0 -3.058495 -0.466916 -0.481490 14 6 0 -0.817700 -2.546686 -0.933204 15 6 0 0.479824 -1.401658 0.870028 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547703 -0.259432 -1.777331 18 6 0 2.665980 -0.992369 1.062385 19 6 0 -5.327033 -1.140550 0.184225 20 6 0 -4.884656 -0.475832 -2.111447 21 6 0 -3.105017 2.705784 1.373428 22 6 0 2.426221 -1.373317 2.361539 23 6 0 -5.752034 -0.912987 -1.119041 24 6 0 3.961031 -0.571659 0.497263 25 6 0 -2.625292 3.807669 -0.347719 26 6 0 5.140658 -0.577552 1.264736 27 6 0 4.032655 -0.150471 -0.843008 28 6 0 6.350614 -0.175564 0.717262 29 6 0 5.237877 0.253486 -1.401958 30 6 0 6.408404 0.244293 -0.624110 31 6 0 7.654302 0.659647 -1.193580 32 1 0 -1.532782 -2.017347 1.027974 33 1 0 -0.384593 1.023915 1.175023 34 1 0 -1.874204 0.421607 1.936215 35 1 0 -0.168683 -2.145073 -1.712381 36 1 0 -1.810729 -2.717978 -1.355547 37 1 0 -0.414595 -3.508375 -0.604824 38 1 0 -1.072616 1.231535 -1.347330 39 1 0 -2.850942 0.073845 -2.536593 40 1 0 -6.007275 -1.482874 0.954271 41 1 0 -5.250596 -0.311709 -3.118331 42 1 0 -3.526825 2.336759 2.297461 43 1 0 3.115725 -1.435892 3.190227 44 1 0 -2.626787 4.576576 -1.107824 45 1 0 5.120119 -0.901439 2.299382 46 1 0 3.127977 -0.143632 -1.438544 47 1 0 7.252032 -0.185676 1.319904 48 1 0 5.279123 0.576734 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148372 4.820513 7 N 6.013198 4.803950 6.617494 2.799070 1.362829 8 N 7.242635 5.060969 6.487277 4.816537 2.198464 9 N 9.384216 12.887147 15.862225 9.585113 11.098335 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742053 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691535 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043822 3.891536 6.169418 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228122 6.633306 25 C 7.157718 5.454378 6.714461 4.048715 2.101155 26 C 4.723088 8.749511 12.494540 6.593838 7.748175 27 C 4.999937 8.098335 11.140167 4.952741 6.723566 28 C 6.100935 10.027575 13.602951 7.517210 8.763878 29 C 6.319801 9.462841 12.364811 6.121598 7.868875 30 C 6.794755 10.355672 13.551112 7.320368 8.824340 31 C 8.222136 11.748096 14.813810 8.545906 10.059035 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336457 3.898425 7.469130 2.614710 2.077559 34 H 3.494501 2.318471 6.360188 3.368789 2.063774 35 H 4.399893 4.957172 6.961741 2.559143 5.235991 36 H 4.789107 3.900818 5.475181 3.133732 5.219708 37 H 3.803855 4.596842 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520261 6.183517 4.903521 2.135518 43 H 2.455651 6.854487 11.166266 6.236342 6.769728 44 H 8.089686 6.457729 7.224879 4.645755 3.142787 45 H 4.451947 8.718824 12.727473 7.086919 7.985402 46 H 4.934414 7.488667 10.224992 4.035269 6.088130 47 H 6.797116 10.879857 14.592178 8.552228 9.659597 48 H 7.142876 9.942613 12.487317 6.276474 8.179564 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689431 12.667071 0.000000 10 C 3.249780 3.008341 4.536125 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459500 1.555469 13 C 4.698921 3.474842 4.471524 11.875762 1.542525 14 C 3.052687 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767719 12.973164 2.584762 17 C 5.536479 3.757089 4.790452 12.280684 2.561114 18 C 1.385124 6.021760 7.786288 6.883042 4.476091 19 C 6.879805 5.300480 5.331766 14.276493 3.879303 20 C 6.874015 4.792031 5.348430 13.639983 3.858983 21 C 6.070745 2.209495 1.328074 12.275962 3.633213 22 C 2.321374 6.534364 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579725 14.555873 4.346148 24 C 2.464449 6.721042 8.614846 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710856 4.165216 26 C 3.758695 7.884887 9.662422 4.843259 6.870383 27 C 2.843805 6.537187 8.613545 4.844129 5.649840 28 C 4.896248 8.738842 10.580888 3.518764 7.971273 29 C 4.232056 7.539683 9.628527 3.519036 6.942313 30 C 5.092854 8.590456 10.571596 2.595953 8.009672 31 C 6.490310 9.718249 11.702336 1.164493 9.328535 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966924 2.749237 4.169540 9.485035 2.168106 34 H 4.085545 3.319472 3.931722 11.152383 2.198918 35 H 2.834856 5.341111 7.231972 9.378973 2.853457 36 H 4.090496 5.570108 7.054956 11.121974 2.787628 37 H 3.281496 6.433136 8.042078 10.193266 3.518982 38 H 3.805199 1.944328 4.082391 9.748192 1.947732 39 H 5.318944 3.593342 5.007766 11.589256 2.725888 40 H 7.606464 6.136540 5.891148 15.110595 4.740157 41 H 7.619196 5.362977 5.929039 14.056132 4.728900 42 H 6.426025 3.239006 2.155235 12.889458 4.038667 43 H 3.364635 7.402655 8.758723 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860783 5.001758 45 H 4.121745 8.288068 9.906084 5.643002 7.159257 46 H 2.464422 5.816739 7.978511 5.660450 4.876570 47 H 5.861637 9.677376 11.439208 3.502120 8.946677 48 H 4.859213 7.683280 9.834431 3.502684 7.268852 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201074 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732929 8.383773 6.649094 4.749560 27 C 5.245067 5.861376 7.107407 5.410723 4.137943 28 C 7.392064 7.861322 9.489637 7.728581 5.999401 29 C 6.610319 7.126262 8.378307 6.688102 5.526345 30 C 7.576700 8.040536 9.494647 7.752527 6.331640 31 C 8.953647 9.362701 10.795379 9.062183 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975235 6.451713 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100537 7.351473 7.021553 45 H 6.385580 6.903194 8.649380 6.958026 4.881148 46 H 4.593900 5.274531 6.268405 4.647408 3.731601 47 H 8.330742 8.757202 10.470486 8.704679 6.895202 48 H 7.070924 7.559792 8.627082 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349225 6.861304 4.598461 5.043227 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851902 1.474286 9.310734 9.222837 25 C 4.978013 4.408621 7.281917 5.662794 5.154011 26 C 9.169218 9.211026 2.517350 10.538359 10.579029 27 C 8.161639 7.638499 2.491409 9.467799 9.012948 28 C 10.367331 10.208169 3.789829 11.729567 11.589781 29 C 9.484157 8.808542 3.773566 10.773887 10.173542 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863790 11.254794 5.718557 13.177788 12.623678 32 H 2.750836 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899344 4.129751 4.834891 4.175145 5.123649 35 H 4.565929 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039643 5.372619 4.150129 3.879128 37 H 4.545044 4.663344 4.312750 5.510103 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757300 4.831623 7.138581 4.449516 5.403040 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868320 4.968229 7.983504 6.453390 5.624238 45 H 9.290558 9.600151 2.749769 10.661803 10.942214 46 H 7.405567 6.685275 2.681126 8.666857 8.047698 47 H 11.295335 11.235328 4.663577 12.666271 12.615766 48 H 9.823512 8.890801 4.640229 11.059250 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129776 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714547 7.954380 0.000000 26 C 8.875994 3.033873 11.155521 1.407326 9.063120 27 C 8.001072 3.787493 9.818237 1.406719 7.761472 28 C 9.906648 4.420307 12.263356 2.432158 9.877612 29 C 9.128002 4.971499 11.055264 2.432744 8.693277 30 C 10.027675 5.233406 12.225404 2.812985 9.715024 31 C 11.248962 6.641132 13.498466 4.244445 10.784043 32 H 4.989913 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880105 6.150101 4.678639 3.884425 34 H 2.655013 4.679349 5.114030 6.091562 4.152819 35 H 6.455624 4.891417 5.748382 4.940921 6.582732 36 H 6.208033 5.794530 4.341407 6.430614 6.653066 37 H 7.054618 4.629041 5.957241 5.383773 7.647077 38 H 3.702241 5.725629 5.152480 5.656115 3.169620 39 H 4.720161 7.344006 3.376333 7.484914 4.333997 40 H 5.113086 8.550805 2.165304 10.020295 6.412708 41 H 5.821054 9.491549 2.147122 9.899201 5.615851 42 H 1.080712 7.014808 5.213914 8.232108 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542283 6.316850 8.513518 1.081194 45 H 9.028970 2.735620 11.396906 2.167918 9.443211 46 H 7.407872 4.055270 8.919002 2.150473 7.064190 47 H 10.753226 5.077790 13.250781 3.414148 10.783752 48 H 9.452039 5.912821 11.208970 3.415002 8.790967 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753359 4.996370 6.856479 6.232701 7.070325 34 H 7.117407 6.553040 8.336071 7.858330 8.671118 35 H 6.285654 4.731331 7.230724 5.922867 7.081771 36 H 7.731046 6.403118 8.795903 7.649484 8.767222 37 H 6.553306 5.577660 7.656605 6.836481 7.786925 38 H 6.978571 5.313010 7.832420 6.386070 7.580458 39 H 8.873561 7.092423 9.763114 8.169986 9.456327 40 H 11.188942 10.286191 12.429105 11.619820 12.634218 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202445 8.555385 10.313709 9.738878 10.565168 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619110 8.170879 10.320247 8.979341 10.031816 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388492 3.254111 0.000000 34 H 10.032183 2.624875 1.777956 0.000000 35 H 8.326746 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746987 4.050810 2.622737 3.475658 3.514518 39 H 10.606931 4.337830 4.556490 4.591401 3.577350 40 H 13.994368 4.506904 6.160136 4.655485 6.452805 41 H 13.083753 5.824362 6.625312 6.122598 5.582451 42 H 11.832907 4.954397 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002294 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939109 7.127614 6.753687 46 H 4.603572 5.596177 4.531230 6.060553 3.866358 47 H 2.682163 8.978486 7.733185 9.167160 8.252334 48 H 2.681942 8.070491 6.731987 8.385311 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946893 6.149106 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468371 7.230134 4.530913 5.380119 4.748304 43 H 6.824789 5.582182 6.726573 8.406954 9.393127 44 H 7.344238 8.397216 3.696229 4.729293 7.238568 45 H 8.043318 6.772266 7.496536 9.374201 11.223470 46 H 5.570005 4.956451 4.420904 6.082802 9.537923 47 H 9.782854 8.574502 8.855642 10.817117 13.327627 48 H 7.892354 7.242998 6.477601 8.146221 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901003 4.174065 9.359458 0.000000 45 H 11.715422 9.233394 2.257618 10.081282 0.000000 46 H 8.546954 8.024741 4.805788 7.450305 4.302904 47 H 13.267612 11.113149 4.708523 11.232274 2.452906 48 H 10.589118 10.151421 6.355256 8.959193 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347780340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1308 821. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000679 -0.000003314 -0.000002345 2 9 0.000000447 -0.000002855 -0.000000804 3 9 -0.000000056 0.000000830 -0.000000188 4 8 -0.000000276 0.000001563 0.000000643 5 7 -0.000000027 -0.000001322 0.000003045 6 7 0.000000231 -0.000000066 -0.000001479 7 7 -0.000000596 0.000000205 0.000004302 8 7 -0.000000462 -0.000001337 0.000005618 9 7 -0.000000467 0.000003449 0.000000017 10 6 0.000000029 -0.000000011 0.000000106 11 6 0.000000310 -0.000000533 -0.000001826 12 6 -0.000000013 -0.000001480 0.000001427 13 6 0.000000037 0.000000168 -0.000000002 14 6 0.000000203 0.000001102 -0.000003111 15 6 0.000000310 -0.000001112 -0.000001806 16 6 0.000000219 -0.000001245 -0.000000300 17 6 -0.000000345 0.000001828 0.000000279 18 6 0.000000354 -0.000001061 -0.000001613 19 6 0.000000110 -0.000001053 -0.000000557 20 6 -0.000000285 0.000002052 0.000000343 21 6 -0.000000133 -0.000002371 0.000004200 22 6 0.000000593 -0.000002759 -0.000002165 23 6 -0.000000049 0.000000619 -0.000000166 24 6 0.000000137 -0.000000090 -0.000001305 25 6 -0.000000652 0.000000015 0.000005651 26 6 0.000000220 -0.000000944 -0.000001536 27 6 -0.000000138 0.000001675 -0.000000655 28 6 0.000000121 -0.000000057 -0.000001104 29 6 -0.000000387 0.000002623 -0.000000452 30 6 -0.000000195 0.000001734 -0.000000574 31 6 -0.000000134 0.000002761 -0.000000351 32 1 0.000000447 -0.000001615 -0.000002280 33 1 0.000000032 -0.000001661 0.000001538 34 1 0.000000244 -0.000002881 0.000001003 35 1 0.000000024 0.000002231 -0.000002698 36 1 0.000000147 0.000001509 -0.000003193 37 1 0.000000411 0.000000710 -0.000004460 38 1 -0.000000417 0.000001607 0.000001938 39 1 -0.000000442 0.000002925 0.000000701 40 1 0.000000371 -0.000002174 -0.000000831 41 1 -0.000000471 0.000003338 0.000000605 42 1 -0.000000019 -0.000003617 0.000003904 43 1 0.000000723 -0.000003791 -0.000002311 44 1 -0.000000880 0.000001066 0.000006643 45 1 0.000000502 -0.000002334 -0.000001927 46 1 -0.000000226 0.000002368 -0.000000593 47 1 0.000000256 -0.000000708 -0.000001339 48 1 -0.000000487 0.000004015 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001811 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 0.000000034 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 19 20 21 59 DE= -5.00D-12 DEPred=-4.31D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00221 0.00251 0.00327 0.00522 Eigenvalues --- 0.00701 0.00964 0.01395 0.01430 0.01479 Eigenvalues --- 0.01741 0.01767 0.01912 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02121 0.02131 Eigenvalues --- 0.02133 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02401 Eigenvalues --- 0.02445 0.02602 0.02936 0.03766 0.04429 Eigenvalues --- 0.04785 0.04895 0.05327 0.05502 0.05585 Eigenvalues --- 0.05622 0.05800 0.05884 0.06513 0.07139 Eigenvalues --- 0.07974 0.08303 0.08380 0.09404 0.12511 Eigenvalues --- 0.14078 0.14796 0.15560 0.15987 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16027 Eigenvalues --- 0.16040 0.16067 0.16130 0.16389 0.17084 Eigenvalues --- 0.17822 0.18841 0.19433 0.20127 0.21976 Eigenvalues --- 0.22437 0.22748 0.22946 0.23934 0.23987 Eigenvalues --- 0.24258 0.24350 0.24865 0.24923 0.24993 Eigenvalues --- 0.25100 0.25605 0.25784 0.26155 0.26362 Eigenvalues --- 0.27651 0.28288 0.28741 0.28981 0.30437 Eigenvalues --- 0.31215 0.31915 0.33697 0.34305 0.34434 Eigenvalues --- 0.34545 0.34698 0.34715 0.34850 0.35130 Eigenvalues --- 0.35359 0.35435 0.35462 0.35541 0.35632 Eigenvalues --- 0.35674 0.35693 0.35808 0.35957 0.36147 Eigenvalues --- 0.36578 0.40739 0.41188 0.41402 0.41520 Eigenvalues --- 0.42111 0.42792 0.43863 0.44369 0.45311 Eigenvalues --- 0.45673 0.46229 0.46320 0.46982 0.47127 Eigenvalues --- 0.47202 0.48162 0.48789 0.49594 0.50538 Eigenvalues --- 0.51275 0.52998 0.53726 0.55150 0.59575 Eigenvalues --- 0.62504 0.63850 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.52559309D-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: 0.66919 0.33081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 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-3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.008177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779794 2.571940 2 9 0 -3.577695 -1.139207 1.743114 3 9 0 -7.049515 -1.127865 -1.420465 4 8 0 -0.882468 0.274162 -1.279907 5 7 0 -2.122126 2.064593 0.712163 6 7 0 1.551501 -1.020739 0.240378 7 7 0 -1.799245 2.770890 -0.407746 8 7 0 -3.447473 3.818504 0.734393 9 7 0 8.667866 0.997760 -1.656629 10 6 0 -1.573646 -0.217556 -0.146180 11 6 0 -0.893206 -1.575610 0.259525 12 6 0 -1.443062 0.809678 1.014519 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817698 -2.546685 -0.933199 15 6 0 0.479825 -1.401652 0.870032 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547701 -0.259434 -1.777332 18 6 0 2.665981 -0.992365 1.062387 19 6 0 -5.327032 -1.140553 0.184222 20 6 0 -4.884652 -0.475835 -2.111449 21 6 0 -3.105026 2.705783 1.373423 22 6 0 2.426222 -1.373307 2.361542 23 6 0 -5.752032 -0.912991 -1.119045 24 6 0 3.961033 -0.571659 0.497264 25 6 0 -2.625299 3.807668 -0.347722 26 6 0 5.140664 -0.577572 1.264729 27 6 0 4.032653 -0.150452 -0.843003 28 6 0 6.350620 -0.175587 0.717254 29 6 0 5.237875 0.253502 -1.401953 30 6 0 6.408406 0.244289 -0.624112 31 6 0 7.654304 0.659640 -1.193584 32 1 0 -1.532780 -2.017344 1.027978 33 1 0 -0.384596 1.023920 1.175025 34 1 0 -1.874207 0.421610 1.936216 35 1 0 -0.168682 -2.145072 -1.712376 36 1 0 -1.810726 -2.717978 -1.355541 37 1 0 -0.414592 -3.508373 -0.604818 38 1 0 -1.072616 1.231537 -1.347329 39 1 0 -2.850939 0.073844 -2.536593 40 1 0 -6.007275 -1.482876 0.954267 41 1 0 -5.250592 -0.311714 -3.118334 42 1 0 -3.526836 2.336757 2.297456 43 1 0 3.115725 -1.435877 3.190231 44 1 0 -2.626794 4.576575 -1.107828 45 1 0 5.120128 -0.901476 2.299370 46 1 0 3.127971 -0.143598 -1.438533 47 1 0 7.252042 -0.185715 1.319891 48 1 0 5.279118 0.576764 -2.436338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154510 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013195 4.803950 6.617494 2.799070 1.362829 8 N 7.242633 5.060966 6.487272 4.816536 2.198464 9 N 9.384216 12.887150 15.862224 9.585114 11.098344 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742050 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433465 2.951292 14 C 3.921291 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028648 4.436431 5.691539 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891533 6.169414 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188617 5.935240 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190139 5.228121 6.633312 25 C 7.157715 5.454376 6.714458 4.048715 2.101155 26 C 4.723088 8.749518 12.494541 6.593841 7.748192 27 C 4.999936 8.098334 11.140164 4.952736 6.723561 28 C 6.100935 10.027581 13.602952 7.517213 8.763895 29 C 6.319800 9.462841 12.364808 6.121595 7.868872 30 C 6.794755 10.355675 13.551111 7.320369 8.824348 31 C 8.222136 11.748099 14.813810 8.545907 10.059043 32 H 2.777837 2.337567 6.100854 3.316661 4.136336 33 H 3.336453 3.898425 7.469129 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961738 2.559144 5.235992 36 H 4.789108 3.900816 5.475179 3.133734 5.219708 37 H 3.803858 4.596842 7.096077 3.870689 5.975622 38 H 5.272825 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343984 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952675 3.520257 6.183512 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236339 6.769726 44 H 8.089683 6.457727 7.224877 4.645755 3.142787 45 H 4.451946 8.718833 12.727476 7.086925 7.985426 46 H 4.934414 7.488663 10.224986 4.035259 6.088113 47 H 6.797116 10.879865 14.592181 8.552233 9.659619 48 H 7.142876 9.942610 12.487312 6.276467 8.179554 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636468 10.689440 12.667085 0.000000 10 C 3.249781 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459506 1.555469 13 C 4.698921 3.474843 4.471521 11.875763 1.542525 14 C 3.052686 5.432875 7.086057 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370980 4.767715 12.973166 2.584762 17 C 5.536479 3.757090 4.790447 12.280683 2.561114 18 C 1.385124 6.021762 7.786293 6.883042 4.476092 19 C 6.879805 5.300480 5.331761 14.276494 3.879303 20 C 6.874015 4.792032 5.348425 13.639982 3.858983 21 C 6.070749 2.209495 1.328074 12.275975 3.633212 22 C 2.321374 6.534363 8.006423 7.792675 4.860389 23 C 7.429753 5.449904 5.579720 14.555873 4.346148 24 C 2.464449 6.721047 8.614855 5.408938 5.583196 25 C 6.411321 1.326980 1.359066 11.710867 4.165215 26 C 3.758694 7.884904 9.662445 4.843260 6.870388 27 C 2.843806 6.537180 8.613540 4.844129 5.649837 28 C 4.896247 8.738858 10.580911 3.518764 7.971278 29 C 4.232056 7.539678 9.628525 3.519037 6.942311 30 C 5.092854 8.590463 10.571608 2.595953 8.009674 31 C 6.490311 9.718256 11.702349 1.164493 9.328537 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966929 2.749236 4.169541 9.485043 2.168106 34 H 4.085549 3.319472 3.931722 11.152389 2.198919 35 H 2.834855 5.341112 7.231970 9.378970 2.853457 36 H 4.090495 5.570109 7.054953 11.121972 2.787628 37 H 3.281493 6.433137 8.042076 10.193262 3.518982 38 H 3.805200 1.944328 4.082390 9.748196 1.947732 39 H 5.318943 3.593342 5.007763 11.589255 2.725888 40 H 7.606464 6.136540 5.891143 15.110596 4.740157 41 H 7.619194 5.362977 5.929034 14.056129 4.728900 42 H 6.426029 3.239006 2.155235 12.889471 4.038666 43 H 3.364635 7.402652 8.758723 7.761502 5.882699 44 H 7.113771 2.106051 2.154522 11.860795 5.001757 45 H 4.121743 8.288092 9.906117 5.643002 7.159265 46 H 2.464423 5.816719 7.978492 5.660450 4.876562 47 H 5.861637 9.677398 11.439240 3.502120 8.946684 48 H 4.859214 7.683267 9.834419 3.502684 7.268848 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487079 5.952248 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853041 20 C 4.771023 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601775 7.088207 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732942 8.383776 6.649087 4.749559 27 C 5.245067 5.861372 7.107404 5.410726 4.137943 28 C 7.392063 7.861335 9.489640 7.728575 5.999401 29 C 6.610319 7.126260 8.378305 6.688104 5.526346 30 C 7.576700 8.040542 9.494647 7.752524 6.331639 31 C 8.953647 9.362708 10.795380 9.062181 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975231 6.451710 5.662736 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021553 45 H 6.385578 6.903213 8.649385 6.958015 4.881147 46 H 4.593901 5.274518 6.268398 4.647418 3.731602 47 H 8.330741 8.757219 10.470491 8.704670 6.895201 48 H 7.070925 7.559786 8.627077 7.013310 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831996 4.349221 6.861309 4.598457 5.043223 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310735 9.222836 25 C 4.978011 4.408619 7.281921 5.662792 5.154009 26 C 9.169223 9.211027 2.517350 10.538363 10.579031 27 C 8.161637 7.638495 2.491409 9.467797 9.012944 28 C 10.367335 10.208170 3.789829 11.729571 11.589782 29 C 9.484156 8.808539 3.773565 10.773885 10.173538 30 C 10.516460 10.035323 4.287112 11.844479 11.413321 31 C 11.863791 11.254793 5.718557 13.177789 12.623676 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658430 5.485827 5.770674 34 H 2.899344 4.129751 4.834895 4.175145 5.123650 35 H 4.565927 3.870093 4.130781 5.587013 5.018564 36 H 3.364282 3.039643 5.372618 4.150126 3.879126 37 H 4.545043 4.663343 4.312748 5.510102 5.607822 38 H 4.046105 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757295 4.831619 7.138588 4.449511 5.403035 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868318 4.968227 7.983507 6.453389 5.624236 45 H 9.290565 9.600154 2.749768 10.661808 10.942217 46 H 7.405562 6.685267 2.681126 8.666852 8.047691 47 H 11.295341 11.235331 4.663577 12.666276 12.615768 48 H 9.823509 8.890795 4.640229 11.059246 10.223294 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838269 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714544 7.954387 0.000000 26 C 8.876015 3.033873 11.155523 1.407326 9.063140 27 C 8.001068 3.787493 9.818234 1.406719 7.761465 28 C 9.906669 4.420307 12.263357 2.432158 9.877632 29 C 9.128001 4.971499 11.055261 2.432744 8.693273 30 C 10.027686 5.233405 12.225404 2.812985 9.715034 31 C 11.248974 6.641132 13.498465 4.244445 10.784053 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880106 6.150101 4.678646 3.884426 34 H 2.655014 4.679350 5.114031 6.091567 4.152819 35 H 6.455623 4.891417 5.748379 4.940919 6.582732 36 H 6.208030 5.794531 4.341405 6.430612 6.653066 37 H 7.054616 4.629042 5.957239 5.383769 7.647077 38 H 3.702240 5.725627 5.152479 5.656117 3.169620 39 H 4.720158 7.344005 3.376333 7.484913 4.333995 40 H 5.113082 8.550807 2.165304 10.020296 6.412706 41 H 5.821050 9.491549 2.147122 9.899199 5.615848 42 H 1.080712 7.014812 5.213908 8.232117 3.158055 43 H 7.691026 1.079840 9.873215 2.951862 8.542320 44 H 3.144070 8.542283 6.316848 8.513524 1.081194 45 H 9.029001 2.735620 11.396909 2.167918 9.443240 46 H 7.407856 4.055269 8.918996 2.150473 7.064170 47 H 10.753255 5.077790 13.250784 3.414148 10.783780 48 H 9.452030 5.912820 11.208965 3.415002 8.790954 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543413 8.420619 33 H 5.753375 4.996366 6.856494 6.232700 7.070332 34 H 7.117420 6.553038 8.336083 7.858329 8.671124 35 H 6.285647 4.731335 7.230717 5.922869 7.081768 36 H 7.731040 6.403121 8.795897 7.649486 8.767220 37 H 6.553294 5.577665 7.656594 6.836484 7.786921 38 H 6.978579 5.313004 7.832428 6.386066 7.580461 39 H 8.873562 7.092418 9.763115 8.169981 9.456326 40 H 11.188946 10.286189 12.429109 11.619819 12.634220 41 H 11.280962 9.559381 12.219590 10.642996 11.935765 42 H 9.202467 8.555382 10.313731 9.738878 10.565179 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619130 8.170872 10.320268 8.979336 10.031825 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388500 3.254110 0.000000 34 H 10.032189 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292577 4.775866 0.000000 36 H 10.050937 2.499862 4.737026 4.549364 1.775348 37 H 9.100883 2.477809 4.869335 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475657 3.514519 39 H 10.606930 4.337831 4.556490 4.591402 3.577349 40 H 13.994370 4.506905 6.160136 4.655486 6.452803 41 H 13.083750 5.824363 6.625312 6.122599 5.582448 42 H 11.832919 4.954395 3.585675 2.555282 6.887869 43 H 6.648889 5.159656 4.729049 5.470122 5.943555 44 H 11.002305 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864603 5.939132 7.127633 6.753676 46 H 4.603572 5.596178 4.531216 6.060543 3.866369 47 H 2.682163 8.978484 7.733204 9.167176 8.252325 48 H 2.681942 8.070492 6.731980 8.385306 6.132784 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946889 6.149105 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748298 43 H 6.824790 5.582184 6.726570 8.406953 9.393130 44 H 7.344238 8.397216 3.696229 4.729291 7.238566 45 H 8.043307 6.772248 7.496548 9.374203 11.223476 46 H 5.570014 4.956465 4.420888 6.082794 9.537919 47 H 9.782845 8.574487 8.855653 10.817119 13.327633 48 H 7.892359 7.243007 6.477592 8.146214 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538358 7.691127 0.000000 44 H 5.901001 4.174065 9.359456 0.000000 45 H 11.715424 9.233425 2.257620 10.081311 0.000000 46 H 8.546947 8.024727 4.805787 7.450283 4.302904 47 H 13.267613 11.113177 4.708523 11.232303 2.452907 48 H 10.589112 10.151414 6.355255 8.959178 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347940905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3135 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2773 1521. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000680 -0.000003314 -0.000002355 2 9 0.000000440 -0.000002862 -0.000000798 3 9 -0.000000115 0.000000816 -0.000000210 4 8 -0.000000252 0.000001535 0.000000621 5 7 -0.000000274 -0.000001233 0.000003277 6 7 0.000000132 -0.000000118 -0.000001465 7 7 -0.000000480 0.000000261 0.000004019 8 7 -0.000000457 -0.000001545 0.000005813 9 7 -0.000000407 0.000003472 -0.000000005 10 6 -0.000000014 -0.000000083 0.000000106 11 6 0.000000224 -0.000000450 -0.000001808 12 6 0.000000063 -0.000001602 0.000001451 13 6 -0.000000070 0.000000163 0.000000014 14 6 0.000000214 0.000001090 -0.000003126 15 6 0.000000390 -0.000001105 -0.000001869 16 6 0.000000217 -0.000001220 -0.000000455 17 6 -0.000000247 0.000001806 0.000000403 18 6 0.000000300 -0.000001017 -0.000001628 19 6 0.000000201 -0.000001051 -0.000000488 20 6 -0.000000294 0.000002064 0.000000291 21 6 -0.000000172 -0.000002328 0.000004263 22 6 0.000000574 -0.000002825 -0.000002084 23 6 -0.000000039 0.000000623 -0.000000106 24 6 0.000000163 -0.000000099 -0.000001291 25 6 -0.000000589 0.000000068 0.000005592 26 6 0.000000332 -0.000000919 -0.000001496 27 6 -0.000000106 0.000001714 -0.000000805 28 6 0.000000135 -0.000000011 -0.000001238 29 6 -0.000000190 0.000002615 -0.000000364 30 6 -0.000000124 0.000001772 -0.000000644 31 6 -0.000000475 0.000002644 -0.000000206 32 1 0.000000459 -0.000001605 -0.000002301 33 1 0.000000028 -0.000001618 0.000001555 34 1 0.000000248 -0.000002864 0.000000989 35 1 0.000000021 0.000002232 -0.000002693 36 1 0.000000171 0.000001515 -0.000003175 37 1 0.000000405 0.000000728 -0.000004461 38 1 -0.000000406 0.000001617 0.000001936 39 1 -0.000000446 0.000002920 0.000000702 40 1 0.000000368 -0.000002173 -0.000000842 41 1 -0.000000493 0.000003343 0.000000577 42 1 0.000000034 -0.000003574 0.000003781 43 1 0.000000737 -0.000003793 -0.000002296 44 1 -0.000000875 0.000001066 0.000006627 45 1 0.000000512 -0.000002300 -0.000001916 46 1 -0.000000231 0.000002349 -0.000000583 47 1 0.000000220 -0.000000691 -0.000001328 48 1 -0.000000512 0.000003987 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001810 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 0.000000019 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 19 20 21 60 DE= 4.55D-12 DEPred=-6.01D-12 R=-7.57D-01 Trust test=-7.57D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00238 0.00290 0.00345 0.00535 Eigenvalues --- 0.00700 0.00964 0.01404 0.01419 0.01476 Eigenvalues --- 0.01741 0.01752 0.01909 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02121 0.02131 Eigenvalues --- 0.02133 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02403 Eigenvalues --- 0.02445 0.02607 0.02932 0.03760 0.04525 Eigenvalues --- 0.04784 0.04914 0.05325 0.05505 0.05617 Eigenvalues --- 0.05623 0.05825 0.05880 0.06522 0.07125 Eigenvalues --- 0.07863 0.08306 0.08381 0.09403 0.12614 Eigenvalues --- 0.14035 0.14934 0.15640 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16027 Eigenvalues --- 0.16042 0.16073 0.16125 0.16392 0.17095 Eigenvalues --- 0.17812 0.18899 0.19493 0.20114 0.21982 Eigenvalues --- 0.22442 0.22763 0.23057 0.23983 0.24024 Eigenvalues --- 0.24249 0.24356 0.24865 0.24943 0.25000 Eigenvalues --- 0.25093 0.25599 0.25779 0.26157 0.26388 Eigenvalues --- 0.27662 0.28279 0.28785 0.29006 0.30601 Eigenvalues --- 0.31137 0.31817 0.32713 0.34329 0.34430 Eigenvalues --- 0.34543 0.34652 0.34718 0.34842 0.35137 Eigenvalues --- 0.35371 0.35435 0.35462 0.35539 0.35633 Eigenvalues --- 0.35669 0.35693 0.35749 0.35951 0.36131 Eigenvalues --- 0.36202 0.40734 0.41126 0.41442 0.41591 Eigenvalues --- 0.42102 0.42801 0.43919 0.44237 0.45190 Eigenvalues --- 0.45693 0.46241 0.46280 0.46910 0.47126 Eigenvalues --- 0.47183 0.48145 0.48750 0.49518 0.50765 Eigenvalues --- 0.51286 0.53096 0.53709 0.55162 0.59367 Eigenvalues --- 0.62002 0.63569 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.84145347D-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: 0.70958 0.29042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.223168D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779805 2.571937 2 9 0 -3.577693 -1.139205 1.743116 3 9 0 -7.049518 -1.127861 -1.420459 4 8 0 -0.882469 0.274158 -1.279911 5 7 0 -2.122121 2.064592 0.712160 6 7 0 1.551499 -1.020741 0.240378 7 7 0 -1.799241 2.770887 -0.407750 8 7 0 -3.447463 3.818507 0.734392 9 7 0 8.667862 0.997772 -1.656624 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575613 0.259523 12 6 0 -1.443059 0.809676 1.014517 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817700 -2.546688 -0.933200 15 6 0 0.479824 -1.401657 0.870030 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547703 -0.259435 -1.777331 18 6 0 2.665980 -0.992369 1.062386 19 6 0 -5.327033 -1.140549 0.184226 20 6 0 -4.884655 -0.475835 -2.111447 21 6 0 -3.105018 2.705785 1.373423 22 6 0 2.426222 -1.373316 2.361540 23 6 0 -5.752034 -0.912989 -1.119041 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625292 3.807668 -0.347725 26 6 0 5.140661 -0.577567 1.264731 27 6 0 4.032652 -0.150455 -0.843003 28 6 0 6.350616 -0.175578 0.717258 29 6 0 5.237873 0.253503 -1.401952 30 6 0 6.408403 0.244295 -0.624109 31 6 0 7.654300 0.659649 -1.193580 32 1 0 -1.532782 -2.017346 1.027977 33 1 0 -0.384593 1.023916 1.175022 34 1 0 -1.874203 0.421609 1.936214 35 1 0 -0.168684 -2.145076 -1.712377 36 1 0 -1.810729 -2.717980 -1.355543 37 1 0 -0.414596 -3.508377 -0.604819 38 1 0 -1.072615 1.231533 -1.347332 39 1 0 -2.850941 0.073841 -2.536594 40 1 0 -6.007276 -1.482872 0.954272 41 1 0 -5.250595 -0.311713 -3.118331 42 1 0 -3.526826 2.336762 2.297456 43 1 0 3.115725 -1.435889 3.190228 44 1 0 -2.626786 4.576574 -1.107831 45 1 0 5.120125 -0.901468 2.299373 46 1 0 3.127971 -0.143604 -1.438534 47 1 0 7.252038 -0.185703 1.319896 48 1 0 5.279117 0.576763 -2.436337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154514 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820513 7 N 6.013200 4.803950 6.617494 2.799070 1.362829 8 N 7.242637 5.060968 6.487276 4.816536 2.198464 9 N 9.384216 12.887146 15.862224 9.585111 11.098333 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742054 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043824 3.891535 6.169417 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188619 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228121 6.633305 25 C 7.157719 5.454377 6.714461 4.048715 2.101155 26 C 4.723088 8.749514 12.494540 6.593840 7.748183 27 C 4.999936 8.098332 11.140165 4.952736 6.723555 28 C 6.100935 10.027577 13.602951 7.517211 8.763884 29 C 6.319800 9.462838 12.364809 6.121594 7.868865 30 C 6.794755 10.355672 13.551111 7.320367 8.824338 31 C 8.222136 11.748095 14.813810 8.545905 10.059032 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336458 3.898425 7.469130 2.614710 2.077559 34 H 3.494503 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961740 2.559143 5.235991 36 H 4.789106 3.900818 5.475181 3.133732 5.219708 37 H 3.803854 4.596843 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520259 6.183515 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236342 6.769728 44 H 8.089688 6.457728 7.224879 4.645755 3.142787 45 H 4.451947 8.718829 12.727475 7.086924 7.985417 46 H 4.934414 7.488662 10.224988 4.035259 6.088110 47 H 6.797116 10.879860 14.592180 8.552231 9.659608 48 H 7.142876 9.942608 12.487313 6.276466 8.179547 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689428 12.667068 0.000000 10 C 3.249779 3.008341 4.536125 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459498 1.555469 13 C 4.698920 3.474842 4.471523 11.875761 1.542525 14 C 3.052688 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767717 12.973163 2.584762 17 C 5.536479 3.757090 4.790450 12.280683 2.561114 18 C 1.385124 6.021760 7.786289 6.883042 4.476091 19 C 6.879804 5.300480 5.331764 14.276492 3.879303 20 C 6.874015 4.792032 5.348429 13.639982 3.858983 21 C 6.070744 2.209495 1.328074 12.275960 3.633212 22 C 2.321374 6.534365 8.006423 7.792675 4.860390 23 C 7.429753 5.449904 5.579724 14.555872 4.346148 24 C 2.464449 6.721041 8.614846 5.408938 5.583195 25 C 6.411316 1.326980 1.359066 11.710852 4.165216 26 C 3.758695 7.884895 9.662432 4.843259 6.870386 27 C 2.843805 6.537175 8.613533 4.844129 5.649835 28 C 4.896247 8.738848 10.580897 3.518764 7.971275 29 C 4.232056 7.539671 9.628514 3.519036 6.942309 30 C 5.092854 8.590453 10.571594 2.595953 8.009671 31 C 6.490310 9.718245 11.702334 1.164493 9.328533 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966923 2.749237 4.169541 9.485033 2.168106 34 H 4.085545 3.319472 3.931722 11.152381 2.198918 35 H 2.834856 5.341111 7.231971 9.378974 2.853457 36 H 4.090496 5.570108 7.054955 11.121975 2.787628 37 H 3.281497 6.433136 8.042077 10.193268 3.518982 38 H 3.805198 1.944328 4.082391 9.748190 1.947732 39 H 5.318944 3.593342 5.007765 11.589255 2.725888 40 H 7.606463 6.136540 5.891147 15.110594 4.740157 41 H 7.619195 5.362977 5.929038 14.056130 4.728900 42 H 6.426024 3.239006 2.155235 12.889456 4.038667 43 H 3.364635 7.402655 8.758724 7.761502 5.882700 44 H 7.113766 2.106051 2.154522 11.860779 5.001758 45 H 4.121744 8.288083 9.906104 5.643002 7.159262 46 H 2.464422 5.816717 7.978488 5.660450 4.876561 47 H 5.861637 9.677387 11.439223 3.502120 8.946681 48 H 4.859213 7.683260 9.834410 3.502684 7.268846 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732935 8.383774 6.649090 4.749560 27 C 5.245067 5.861368 7.107404 5.410728 4.137943 28 C 7.392063 7.861327 9.489638 7.728579 5.999401 29 C 6.610319 7.126254 8.378304 6.688106 5.526345 30 C 7.576700 8.040534 9.494646 7.752527 6.331639 31 C 8.953647 9.362699 10.795378 9.062184 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385579 6.903205 8.649383 6.958019 4.881147 46 H 4.593901 5.274516 6.268399 4.647418 3.731602 47 H 8.330742 8.757210 10.470489 8.704674 6.895202 48 H 7.070924 7.559780 8.627077 7.013311 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349224 6.861304 4.598460 5.043226 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310733 9.222837 25 C 4.978012 4.408621 7.281917 5.662793 5.154011 26 C 9.169220 9.211027 2.517350 10.538361 10.579031 27 C 8.161636 7.638496 2.491409 9.467797 9.012945 28 C 10.367332 10.208170 3.789829 11.729569 11.589782 29 C 9.484154 8.808539 3.773565 10.773884 10.173539 30 C 10.516458 10.035323 4.287112 11.844477 11.413322 31 C 11.863789 11.254793 5.718557 13.177787 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899344 4.129751 4.834891 4.175145 5.123649 35 H 4.565929 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039643 5.372619 4.150129 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757299 4.831622 7.138582 4.449515 5.403038 43 H 7.626204 8.394163 2.219616 8.966796 9.645493 44 H 5.868320 4.968229 7.983504 6.453390 5.624238 45 H 9.290562 9.600154 2.749768 10.661806 10.942217 46 H 7.405562 6.685269 2.681126 8.666853 8.047693 47 H 11.295338 11.235330 4.663577 12.666274 12.615768 48 H 9.823508 8.890796 4.640229 11.059246 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714546 7.954380 0.000000 26 C 8.876003 3.033873 11.155522 1.407326 9.063130 27 C 8.001061 3.787493 9.818234 1.406719 7.761459 28 C 9.906655 4.420307 12.263356 2.432158 9.877619 29 C 9.127991 4.971499 11.055261 2.432744 8.693264 30 C 10.027673 5.233406 12.225403 2.812985 9.715022 31 C 11.248960 6.641132 13.498465 4.244445 10.784039 32 H 4.989913 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678639 3.884425 34 H 2.655014 4.679350 5.114030 6.091562 4.152819 35 H 6.455624 4.891416 5.748382 4.940921 6.582732 36 H 6.208032 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383773 7.647077 38 H 3.702241 5.725629 5.152480 5.656114 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333997 40 H 5.113085 8.550806 2.165304 10.020295 6.412707 41 H 5.821053 9.491549 2.147122 9.899200 5.615851 42 H 1.080712 7.014811 5.213912 8.232109 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542284 6.316850 8.513517 1.081194 45 H 9.028988 2.735620 11.396908 2.167918 9.443228 46 H 7.407852 4.055269 8.918998 2.150473 7.064167 47 H 10.753239 5.077790 13.250782 3.414148 10.783766 48 H 9.452022 5.912820 11.208966 3.415002 8.790945 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753366 4.996360 6.856484 6.232692 7.070323 34 H 7.117413 6.553033 8.336075 7.858324 8.671117 35 H 6.285650 4.731336 7.230721 5.922871 7.081771 36 H 7.731043 6.403122 8.795900 7.649487 8.767222 37 H 6.553300 5.577668 7.656600 6.836488 7.786926 38 H 6.978575 5.313002 7.832424 6.386062 7.580456 39 H 8.873562 7.092419 9.763115 8.169982 9.456326 40 H 11.188943 10.286188 12.429106 11.619818 12.634218 41 H 11.280963 9.559383 12.219590 10.642998 11.935767 42 H 9.202455 8.555375 10.313717 9.738868 10.565166 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619119 8.170866 10.320255 8.979327 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388490 3.254111 0.000000 34 H 10.032181 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100888 2.477809 4.869334 4.902254 1.773625 38 H 8.746985 4.050810 2.622736 3.475658 3.514518 39 H 10.606930 4.337830 4.556490 4.591402 3.577350 40 H 13.994368 4.506905 6.160136 4.655485 6.452805 41 H 13.083751 5.824362 6.625312 6.122599 5.582450 42 H 11.832905 4.954397 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002290 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939123 7.127625 6.753680 46 H 4.603572 5.596178 4.531212 6.060540 3.866369 47 H 2.682163 8.978485 7.733194 9.167167 8.252329 48 H 2.681942 8.070492 6.731973 8.385301 6.132785 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468370 7.230134 4.530912 5.380118 4.748302 43 H 6.824789 5.582182 6.726573 8.406954 9.393128 44 H 7.344238 8.397216 3.696229 4.729293 7.238568 45 H 8.043311 6.772254 7.496544 9.374203 11.223474 46 H 5.570014 4.956466 4.420887 6.082796 9.537919 47 H 9.782849 8.574495 8.855648 10.817119 13.327630 48 H 7.892361 7.243009 6.477588 8.146215 11.963318 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901003 4.174065 9.359459 0.000000 45 H 11.715424 9.233412 2.257620 10.081300 0.000000 46 H 8.546950 8.024723 4.805787 7.450280 4.302904 47 H 13.267614 11.113162 4.708523 11.232288 2.452906 48 H 10.589114 10.151405 6.355255 8.959169 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348577166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2624 2223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000661 -0.000003318 -0.000002349 2 9 0.000000440 -0.000002858 -0.000000805 3 9 -0.000000122 0.000000817 -0.000000216 4 8 -0.000000261 0.000001547 0.000000659 5 7 -0.000000310 -0.000001245 0.000003345 6 7 0.000000133 -0.000000120 -0.000001461 7 7 -0.000000438 0.000000346 0.000003979 8 7 -0.000000429 -0.000001627 0.000005834 9 7 -0.000000502 0.000003435 0.000000034 10 6 -0.000000060 -0.000000088 0.000000053 11 6 0.000000266 -0.000000502 -0.000001808 12 6 0.000000085 -0.000001668 0.000001426 13 6 -0.000000067 0.000000157 0.000000051 14 6 0.000000203 0.000001112 -0.000003106 15 6 0.000000392 -0.000001084 -0.000001861 16 6 0.000000231 -0.000001193 -0.000000507 17 6 -0.000000192 0.000001817 0.000000458 18 6 0.000000271 -0.000001039 -0.000001693 19 6 0.000000231 -0.000001050 -0.000000477 20 6 -0.000000293 0.000002072 0.000000261 21 6 -0.000000243 -0.000002249 0.000004254 22 6 0.000000592 -0.000002791 -0.000002062 23 6 -0.000000060 0.000000594 -0.000000062 24 6 0.000000162 -0.000000091 -0.000001280 25 6 -0.000000615 0.000000070 0.000005567 26 6 0.000000310 -0.000000937 -0.000001479 27 6 -0.000000140 0.000001707 -0.000000774 28 6 0.000000130 -0.000000026 -0.000001190 29 6 -0.000000266 0.000002619 -0.000000405 30 6 -0.000000204 0.000001734 -0.000000592 31 6 -0.000000177 0.000002746 -0.000000332 32 1 0.000000472 -0.000001608 -0.000002300 33 1 0.000000048 -0.000001622 0.000001548 34 1 0.000000243 -0.000002856 0.000000996 35 1 0.000000017 0.000002224 -0.000002690 36 1 0.000000172 0.000001511 -0.000003182 37 1 0.000000408 0.000000720 -0.000004466 38 1 -0.000000428 0.000001620 0.000001937 39 1 -0.000000451 0.000002932 0.000000685 40 1 0.000000365 -0.000002174 -0.000000851 41 1 -0.000000493 0.000003345 0.000000569 42 1 0.000000054 -0.000003575 0.000003754 43 1 0.000000746 -0.000003788 -0.000002284 44 1 -0.000000872 0.000001054 0.000006645 45 1 0.000000495 -0.000002320 -0.000001918 46 1 -0.000000242 0.000002354 -0.000000585 47 1 0.000000241 -0.000000702 -0.000001327 48 1 -0.000000504 0.000003997 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000022 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 19 20 21 61 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00048 0.00235 0.00271 0.00312 0.00524 Eigenvalues --- 0.00700 0.00964 0.01404 0.01425 0.01475 Eigenvalues --- 0.01743 0.01758 0.01916 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02122 0.02131 Eigenvalues --- 0.02133 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02401 Eigenvalues --- 0.02445 0.02608 0.02928 0.03764 0.04500 Eigenvalues --- 0.04796 0.04907 0.05333 0.05503 0.05601 Eigenvalues --- 0.05622 0.05818 0.05876 0.06525 0.07149 Eigenvalues --- 0.07948 0.08289 0.08385 0.09405 0.12572 Eigenvalues --- 0.14084 0.14834 0.15599 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16044 0.16071 0.16123 0.16387 0.17116 Eigenvalues --- 0.17819 0.18844 0.19491 0.20098 0.21977 Eigenvalues --- 0.22441 0.22740 0.23001 0.23966 0.24000 Eigenvalues --- 0.24228 0.24354 0.24859 0.24920 0.24993 Eigenvalues --- 0.25101 0.25595 0.25779 0.26162 0.26376 Eigenvalues --- 0.27737 0.28301 0.28805 0.29014 0.30560 Eigenvalues --- 0.31297 0.31843 0.33057 0.34314 0.34431 Eigenvalues --- 0.34544 0.34671 0.34721 0.34841 0.35136 Eigenvalues --- 0.35384 0.35435 0.35462 0.35540 0.35633 Eigenvalues --- 0.35671 0.35696 0.35773 0.35949 0.36158 Eigenvalues --- 0.36241 0.40706 0.41142 0.41385 0.41535 Eigenvalues --- 0.42090 0.42799 0.43934 0.44342 0.45248 Eigenvalues --- 0.45679 0.46223 0.46282 0.46921 0.47124 Eigenvalues --- 0.47178 0.48135 0.48820 0.49535 0.50731 Eigenvalues --- 0.51276 0.53105 0.53703 0.55167 0.59418 Eigenvalues --- 0.62344 0.63509 1.25544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.20057165D-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= 4.81766517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 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2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 -0.00000 0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 -0.00000 0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12278 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 -0.00000 -0.00000 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D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 0.00000 -0.00000 -0.00000 -0.92762 D31 1.24895 -0.00000 0.00000 -0.00000 -0.00000 1.24894 D32 -2.98726 -0.00000 0.00000 -0.00000 -0.00000 -2.98726 D33 -2.99528 -0.00000 0.00000 -0.00000 -0.00000 -2.99528 D34 -0.81872 -0.00000 0.00000 -0.00000 -0.00000 -0.81872 D35 1.22826 -0.00000 0.00000 -0.00000 -0.00000 1.22826 D36 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93996 D38 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89298 D39 1.14740 0.00000 0.00000 0.00000 0.00000 1.14740 D40 -0.93904 -0.00000 0.00000 0.00000 0.00000 -0.93904 D41 -3.03922 -0.00000 0.00000 0.00000 0.00000 -3.03922 D42 -3.08887 0.00000 0.00000 0.00000 0.00000 -3.08887 D43 1.10788 0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 0.00000 0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 -0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 -0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 0.00000 0.00000 0.00000 -3.10262 D49 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 -0.00000 0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 -0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15339 0.00000 0.00000 0.00000 0.00000 2.15339 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08207 -0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09581 -0.00000 0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 -0.00000 0.00000 -0.00000 -0.00000 1.00950 D60 -3.12117 0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05671 0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96117 -0.00000 0.00000 -0.00000 -0.00000 1.96116 D64 -1.22126 -0.00000 0.00000 -0.00001 -0.00001 -1.22126 D65 -2.13085 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0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09234 0.00000 0.00000 0.00003 0.00003 -3.09230 D90 0.04978 0.00000 0.00000 0.00003 0.00003 0.04982 D91 0.05062 0.00000 0.00000 0.00003 0.00003 0.05066 D92 -3.09044 0.00000 0.00000 0.00003 0.00003 -3.09041 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13611 D105 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D112 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.778387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779785 2.571945 2 9 0 -3.577695 -1.139203 1.743115 3 9 0 -7.049513 -1.127873 -1.420467 4 8 0 -0.882468 0.274162 -1.279907 5 7 0 -2.122129 2.064595 0.712159 6 7 0 1.551501 -1.020737 0.240381 7 7 0 -1.799247 2.770891 -0.407750 8 7 0 -3.447479 3.818504 0.734384 9 7 0 8.667867 0.997756 -1.656632 10 6 0 -1.573646 -0.217555 -0.146179 11 6 0 -0.893206 -1.575607 0.259530 12 6 0 -1.443063 0.809681 1.014518 13 6 0 -3.058493 -0.466917 -0.481489 14 6 0 -0.817696 -2.546685 -0.933192 15 6 0 0.479825 -1.401648 0.870036 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547699 -0.259438 -1.777333 18 6 0 2.665982 -0.992362 1.062389 19 6 0 -5.327031 -1.140554 0.184222 20 6 0 -4.884650 -0.475842 -2.111450 21 6 0 -3.105031 2.705784 1.373417 22 6 0 2.426223 -1.373300 2.361546 23 6 0 -5.752030 -0.912997 -1.119046 24 6 0 3.961034 -0.571658 0.497264 25 6 0 -2.625304 3.807667 -0.347729 26 6 0 5.140670 -0.577599 1.264721 27 6 0 4.032648 -0.150426 -0.842994 28 6 0 6.350626 -0.175615 0.717246 29 6 0 5.237870 0.253528 -1.401945 30 6 0 6.408406 0.244287 -0.624113 31 6 0 7.654305 0.659637 -1.193586 32 1 0 -1.532780 -2.017340 1.027984 33 1 0 -0.384598 1.023925 1.175024 34 1 0 -1.874208 0.421615 1.936216 35 1 0 -0.168681 -2.145074 -1.712370 36 1 0 -1.810725 -2.717980 -1.355534 37 1 0 -0.414590 -3.508373 -0.604809 38 1 0 -1.072616 1.231536 -1.347330 39 1 0 -2.850937 0.073838 -2.536594 40 1 0 -6.007275 -1.482877 0.954267 41 1 0 -5.250589 -0.311723 -3.118336 42 1 0 -3.526842 2.336759 2.297449 43 1 0 3.115726 -1.435865 3.190235 44 1 0 -2.626799 4.576573 -1.107836 45 1 0 5.120139 -0.901526 2.299355 46 1 0 3.127963 -0.143551 -1.438518 47 1 0 7.252053 -0.185765 1.319875 48 1 0 5.279109 0.576809 -2.436324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154510 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346111 8.760556 3.148371 4.820519 7 N 6.013195 4.803950 6.617496 2.799071 1.362829 8 N 7.242633 5.060963 6.487270 4.816536 2.198464 9 N 9.384216 12.887151 15.862223 9.585114 11.098348 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742050 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094047 6.409837 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337042 16 C 5.270047 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282392 10.028648 4.436431 5.691542 19 C 6.573657 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891531 6.169412 4.229977 1.347027 22 C 1.723894 6.040223 10.205559 5.188617 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190139 5.228122 6.633316 25 C 7.157714 5.454375 6.714458 4.048715 2.101155 26 C 4.723088 8.749523 12.494543 6.593847 7.748211 27 C 4.999936 8.098331 11.140161 4.952730 6.723548 28 C 6.100935 10.027586 13.602954 7.517218 8.763912 29 C 6.319800 9.462838 12.364805 6.121590 7.868862 30 C 6.794755 10.355677 13.551111 7.320369 8.824352 31 C 8.222136 11.748101 14.813809 8.545907 10.059047 32 H 2.777837 2.337567 6.100854 3.316662 4.136335 33 H 3.336453 3.898425 7.469130 2.614709 2.077559 34 H 3.494499 2.318471 6.360190 3.368789 2.063774 35 H 4.399894 4.957170 6.961736 2.559144 5.235992 36 H 4.789108 3.900814 5.475177 3.133735 5.219708 37 H 3.803858 4.596841 7.096075 3.870689 5.975622 38 H 5.272824 4.631056 6.426154 0.978400 2.457023 39 H 6.527046 4.507278 4.507537 2.343985 3.879261 40 H 6.968353 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520254 6.183510 4.903519 2.135518 43 H 2.455652 6.854492 11.166267 6.236338 6.769727 44 H 8.089683 6.457726 7.224877 4.645755 3.142787 45 H 4.451946 8.718842 12.727479 7.086934 7.985456 46 H 4.934414 7.488655 10.224981 4.035244 6.088085 47 H 6.797116 10.879872 14.592184 8.552241 9.659644 48 H 7.142876 9.942605 12.487307 6.276458 8.179534 6 7 8 9 10 6 N 0.000000 7 N 5.101375 0.000000 8 N 6.975106 2.262440 0.000000 9 N 7.636468 10.689443 12.667091 0.000000 10 C 3.249781 3.008342 4.536123 10.423389 0.000000 11 C 2.506958 4.489791 5.987173 10.085038 1.572229 12 C 3.594042 2.448685 3.626179 10.459509 1.555469 13 C 4.698921 3.474843 4.471520 11.875763 1.542525 14 C 3.052685 5.432876 7.086057 10.151962 2.572100 15 C 1.300018 4.923108 6.533920 8.898608 2.579053 16 C 5.544672 4.370980 4.767713 12.973166 2.584762 17 C 5.536478 3.757091 4.790446 12.280683 2.561113 18 C 1.385124 6.021765 7.786297 6.883042 4.476093 19 C 6.879805 5.300481 5.331759 14.276494 3.879303 20 C 6.874014 4.792033 5.348424 13.639981 3.858983 21 C 6.070752 2.209495 1.328073 12.275980 3.633211 22 C 2.321375 6.534364 8.006426 7.792674 4.860389 23 C 7.429752 5.449905 5.579718 14.555872 4.346148 24 C 2.464449 6.721051 8.614860 5.408938 5.583197 25 C 6.411323 1.326980 1.359066 11.710872 4.165215 26 C 3.758694 7.884922 9.662468 4.843259 6.870394 27 C 2.843806 6.537166 8.613526 4.844129 5.649832 28 C 4.896247 8.738876 10.580933 3.518764 7.971283 29 C 4.232057 7.539666 9.628513 3.519036 6.942307 30 C 5.092854 8.590467 10.571614 2.595953 8.009675 31 C 6.490311 9.718260 11.702355 1.164493 9.328538 32 H 3.335614 5.005945 6.148931 10.970467 2.149315 33 H 2.966931 2.749236 4.169542 9.485046 2.168106 34 H 4.085550 3.319472 3.931722 11.152392 2.198919 35 H 2.834854 5.341113 7.231970 9.378969 2.853456 36 H 4.090494 5.570111 7.054952 11.121971 2.787629 37 H 3.281492 6.433137 8.042075 10.193260 3.518982 38 H 3.805200 1.944329 4.082391 9.748197 1.947732 39 H 5.318942 3.593344 5.007762 11.589254 2.725888 40 H 7.606464 6.136541 5.891141 15.110596 4.740156 41 H 7.619193 5.362979 5.929033 14.056128 4.728900 42 H 6.426032 3.239006 2.155235 12.889477 4.038665 43 H 3.364635 7.402652 8.758725 7.761501 5.882699 44 H 7.113773 2.106051 2.154522 11.860800 5.001758 45 H 4.121742 8.288122 9.906154 5.643002 7.159274 46 H 2.464424 5.816687 7.978460 5.660450 4.876550 47 H 5.861636 9.677424 11.439273 3.502120 8.946692 48 H 4.859215 7.683244 9.834395 3.502684 7.268840 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090411 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831269 4.512453 17 C 3.595476 3.656083 1.400564 3.660190 4.953197 18 C 3.694939 4.487082 5.952248 4.305145 2.232441 19 C 4.455755 4.424705 2.458297 4.853856 5.853041 20 C 4.771023 4.823771 2.447796 4.713470 6.206769 21 C 4.946032 2.546792 3.675442 6.175822 5.474996 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093888 5.107535 2.803678 5.201070 6.559821 24 C 4.962668 5.601778 7.088208 5.364997 3.598146 25 C 5.687581 3.498761 4.298559 6.632345 6.185608 26 C 6.197910 6.732956 8.383781 6.649079 4.749559 27 C 5.245068 5.861363 7.107400 5.410733 4.137944 28 C 7.392062 7.861347 9.489644 7.728568 5.999400 29 C 6.610320 7.126253 8.378301 6.688109 5.526346 30 C 7.576700 8.040545 9.494648 7.752523 6.331639 31 C 8.953647 9.362710 10.795381 9.062180 7.744714 32 H 1.093025 2.828476 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.593000 34 H 2.786133 1.089040 2.835016 4.261516 3.162673 35 H 2.176607 4.217885 3.561221 1.090702 2.764428 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791001 3.890240 2.135170 3.684034 4.987601 40 H 5.161876 5.107982 3.433495 5.623692 6.488155 41 H 5.656339 5.730208 3.432540 5.424062 7.066307 42 H 5.137682 2.884443 3.975229 6.451708 5.662736 43 H 4.967907 5.528000 7.248545 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385576 6.903235 8.649393 6.958002 4.881145 46 H 4.593903 5.274497 6.268389 4.647433 3.731603 47 H 8.330740 8.757237 10.470498 8.704660 6.895201 48 H 7.070926 7.559771 8.627071 7.013320 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680778 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831994 4.349220 6.861313 4.598455 5.043222 22 C 6.704262 7.352466 1.374921 8.056542 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955864 7.851901 1.474285 9.310735 9.222836 25 C 4.978010 4.408619 7.281924 5.662791 5.154009 26 C 9.169227 9.211030 2.517350 10.538367 10.579033 27 C 8.161634 7.638491 2.491409 9.467794 9.012940 28 C 10.367339 10.208173 3.789829 11.729574 11.589784 29 C 9.484153 8.808535 3.773565 10.773882 10.173534 30 C 10.516461 10.035322 4.287112 11.844479 11.413321 31 C 11.863792 11.254793 5.718557 13.177789 12.623676 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658434 5.485827 5.770674 34 H 2.899344 4.129751 4.834897 4.175146 5.123650 35 H 4.565926 3.870092 4.130780 5.587012 5.018563 36 H 3.364281 3.039642 5.372617 4.150124 3.879125 37 H 4.545042 4.663343 4.312746 5.510101 5.607821 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757293 4.831617 7.138591 4.449508 5.403033 43 H 7.626206 8.394162 2.219616 8.966799 9.645493 44 H 5.868318 4.968227 7.983510 6.453388 5.624236 45 H 9.290572 9.600160 2.749768 10.661814 10.942221 46 H 7.405554 6.685259 2.681127 8.666846 8.047684 47 H 11.295347 11.235336 4.663577 12.666282 12.615772 48 H 9.823503 8.890789 4.640229 11.059241 10.223288 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129771 8.900013 0.000000 24 C 7.838274 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714544 7.954391 0.000000 26 C 8.876036 3.033873 11.155526 1.407326 9.063162 27 C 8.001055 3.787492 9.818231 1.406719 7.761450 28 C 9.906689 4.420307 12.263360 2.432158 9.877653 29 C 9.127990 4.971498 11.055258 2.432743 8.693261 30 C 10.027691 5.233405 12.225403 2.812985 9.715039 31 C 11.248979 6.641132 13.498465 4.244445 10.784059 32 H 4.989910 4.226923 4.861212 5.705580 6.084152 33 H 3.204492 3.880107 6.150101 4.678649 3.884426 34 H 2.655013 4.679352 5.114031 6.091570 4.152819 35 H 6.455622 4.891416 5.748377 4.940917 6.582733 36 H 6.208029 5.794530 4.341403 6.430611 6.653066 37 H 7.054615 4.629041 5.957238 5.383767 7.647077 38 H 3.702240 5.725627 5.152480 5.656118 3.169620 39 H 4.720157 7.344004 3.376333 7.484912 4.333995 40 H 5.113080 8.550809 2.165304 10.020297 6.412705 41 H 5.821049 9.491549 2.147123 9.899198 5.615849 42 H 1.080712 7.014815 5.213906 8.232123 3.158055 43 H 7.691028 1.079840 9.873216 2.951862 8.542321 44 H 3.144070 8.542285 6.316848 8.513528 1.081194 45 H 9.029035 2.735620 11.396914 2.167918 9.443274 46 H 7.407827 4.055269 8.918990 2.150473 7.064136 47 H 10.753284 5.077790 13.250788 3.414148 10.783811 48 H 9.452009 5.912820 11.208960 3.415002 8.790928 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543414 8.420618 33 H 5.753392 4.996355 6.856508 6.232691 7.070335 34 H 7.117433 6.553029 8.336095 7.858323 8.671127 35 H 6.285639 4.731342 7.230710 5.922875 7.081767 36 H 7.731032 6.403127 8.795891 7.649491 8.767219 37 H 6.553281 5.577676 7.656582 6.836493 7.786919 38 H 6.978589 5.312993 7.832437 6.386057 7.580462 39 H 8.873565 7.092413 9.763118 8.169977 9.456325 40 H 11.188949 10.286186 12.429112 11.619816 12.634220 41 H 11.280964 9.559377 12.219591 10.642992 11.935764 42 H 9.202488 8.555371 10.313750 9.738869 10.565185 43 H 2.923119 4.331286 4.262450 5.333448 5.311676 44 H 9.619152 8.170856 10.320289 8.979323 10.031830 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388503 3.254110 0.000000 34 H 10.032192 2.624873 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737026 4.549363 1.775348 37 H 9.100881 2.477809 4.869335 4.902254 1.773625 38 H 8.746991 4.050809 2.622736 3.475657 3.514520 39 H 10.606929 4.337831 4.556490 4.591402 3.577348 40 H 13.994370 4.506905 6.160136 4.655486 6.452801 41 H 13.083749 5.824363 6.625312 6.122599 5.582446 42 H 11.832925 4.954393 3.585675 2.555282 6.887868 43 H 6.648888 5.159656 4.729050 5.470123 5.943555 44 H 11.002310 7.017000 4.781237 5.205413 7.182503 45 H 4.589102 6.864601 5.939159 7.127655 6.753662 46 H 4.603572 5.596180 4.531190 6.060524 3.866387 47 H 2.682163 8.978483 7.733225 9.167193 8.252314 48 H 2.681942 8.070494 6.731963 8.385293 6.132795 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204870 4.743397 2.432496 0.000000 40 H 4.946887 6.149103 6.084098 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468364 7.230130 4.530911 5.380114 4.748295 43 H 6.824790 5.582184 6.726569 8.406952 9.393131 44 H 7.344238 8.397217 3.696230 4.729292 7.238565 45 H 8.043294 6.772225 7.496564 9.374208 11.223482 46 H 5.570027 4.956488 4.420864 6.082785 9.537913 47 H 9.782836 8.574470 8.855667 10.817123 13.327638 48 H 7.892369 7.243022 6.477576 8.146207 11.963314 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538358 7.691130 0.000000 44 H 5.901002 4.174064 9.359456 0.000000 45 H 11.715427 9.233459 2.257621 10.081347 0.000000 46 H 8.546941 8.024700 4.805786 7.450248 4.302904 47 H 13.267616 11.113206 4.708524 11.232335 2.452907 48 H 10.589106 10.151394 6.355253 8.959150 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347812417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1481 489. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000707 -0.000003298 -0.000002373 2 9 0.000000458 -0.000002869 -0.000000749 3 9 -0.000000026 0.000000833 -0.000000176 4 8 -0.000000274 0.000001562 0.000000610 5 7 -0.000000052 -0.000001330 0.000003082 6 7 0.000000226 -0.000000099 -0.000001487 7 7 -0.000000589 0.000000127 0.000004240 8 7 -0.000000502 -0.000001338 0.000005678 9 7 -0.000000348 0.000003497 -0.000000034 10 6 0.000000076 -0.000000023 0.000000165 11 6 0.000000243 -0.000000459 -0.000001829 12 6 -0.000000005 -0.000001466 0.000001459 13 6 0.000000052 0.000000190 -0.000000045 14 6 0.000000224 0.000001072 -0.000003135 15 6 0.000000296 -0.000001150 -0.000001806 16 6 0.000000161 -0.000001274 -0.000000300 17 6 -0.000000384 0.000001816 0.000000240 18 6 0.000000398 -0.000001002 -0.000001554 19 6 0.000000097 -0.000001054 -0.000000553 20 6 -0.000000299 0.000002043 0.000000370 21 6 -0.000000085 -0.000002365 0.000004171 22 6 0.000000572 -0.000002822 -0.000002173 23 6 -0.000000044 0.000000644 -0.000000220 24 6 0.000000144 -0.000000097 -0.000001307 25 6 -0.000000629 0.000000055 0.000005678 26 6 0.000000230 -0.000000931 -0.000001532 27 6 -0.000000123 0.000001678 -0.000000700 28 6 0.000000125 -0.000000039 -0.000001109 29 6 -0.000000312 0.000002604 -0.000000428 30 6 -0.000000082 0.000001793 -0.000000662 31 6 -0.000000459 0.000002640 -0.000000211 32 1 0.000000440 -0.000001614 -0.000002290 33 1 0.000000010 -0.000001648 0.000001548 34 1 0.000000249 -0.000002879 0.000000998 35 1 0.000000024 0.000002236 -0.000002697 36 1 0.000000153 0.000001512 -0.000003181 37 1 0.000000405 0.000000728 -0.000004460 38 1 -0.000000407 0.000001597 0.000001933 39 1 -0.000000439 0.000002921 0.000000714 40 1 0.000000372 -0.000002174 -0.000000830 41 1 -0.000000471 0.000003340 0.000000616 42 1 -0.000000020 -0.000003617 0.000003896 43 1 0.000000698 -0.000003797 -0.000002321 44 1 -0.000000878 0.000001083 0.000006615 45 1 0.000000542 -0.000002283 -0.000001938 46 1 -0.000000211 0.000002349 -0.000000585 47 1 0.000000234 -0.000000684 -0.000001332 48 1 -0.000000498 0.000003993 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000032 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 19 20 21 62 DE= -6.55D-11 DEPred=-1.78D-12 R= 3.68D+01 Trust test= 3.68D+01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00046 0.00238 0.00285 0.00332 0.00526 Eigenvalues --- 0.00699 0.00964 0.01408 0.01418 0.01474 Eigenvalues --- 0.01740 0.01757 0.01910 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02121 0.02131 Eigenvalues --- 0.02133 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02404 Eigenvalues --- 0.02445 0.02619 0.02928 0.03760 0.04525 Eigenvalues --- 0.04786 0.04910 0.05333 0.05505 0.05609 Eigenvalues --- 0.05622 0.05826 0.05885 0.06528 0.07154 Eigenvalues --- 0.07936 0.08294 0.08386 0.09405 0.12609 Eigenvalues --- 0.14062 0.14926 0.15621 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16040 0.16076 0.16126 0.16403 0.17096 Eigenvalues --- 0.17821 0.18852 0.19533 0.20121 0.21977 Eigenvalues --- 0.22444 0.22749 0.23050 0.23984 0.24014 Eigenvalues --- 0.24242 0.24358 0.24870 0.24958 0.24999 Eigenvalues --- 0.25099 0.25603 0.25783 0.26173 0.26370 Eigenvalues --- 0.27786 0.28298 0.28815 0.29035 0.30597 Eigenvalues --- 0.31329 0.31869 0.33087 0.34329 0.34433 Eigenvalues --- 0.34544 0.34664 0.34722 0.34847 0.35137 Eigenvalues --- 0.35365 0.35435 0.35464 0.35540 0.35634 Eigenvalues --- 0.35672 0.35701 0.35790 0.35966 0.36144 Eigenvalues --- 0.36270 0.40727 0.41151 0.41436 0.41587 Eigenvalues --- 0.42111 0.42801 0.43919 0.44335 0.45258 Eigenvalues --- 0.45687 0.46259 0.46328 0.46954 0.47125 Eigenvalues --- 0.47194 0.48156 0.48778 0.49608 0.50781 Eigenvalues --- 0.51278 0.53069 0.53709 0.55193 0.59554 Eigenvalues --- 0.62241 0.63564 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.13139519D-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= 4.59675724D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87562 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 -0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 3.13967 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.384920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764200 -1.779802 2.571928 2 9 0 -3.577693 -1.139227 1.743105 3 9 0 -7.049516 -1.127853 -1.420472 4 8 0 -0.882470 0.274177 -1.279902 5 7 0 -2.122128 2.064587 0.712185 6 7 0 1.551502 -1.020741 0.240369 7 7 0 -1.799247 2.770895 -0.407717 8 7 0 -3.447477 3.818497 0.734430 9 7 0 8.667874 0.997739 -1.656634 10 6 0 -1.573647 -0.217553 -0.146179 11 6 0 -0.893206 -1.575610 0.259512 12 6 0 -1.443063 0.809670 1.014530 13 6 0 -3.058494 -0.466910 -0.481491 14 6 0 -0.817698 -2.546673 -0.933221 15 6 0 0.479825 -1.401657 0.870020 16 6 0 -3.987531 -0.910862 0.464955 17 6 0 -3.547702 -0.259414 -1.777331 18 6 0 2.665981 -0.992366 1.062380 19 6 0 -5.327032 -1.140557 0.184214 20 6 0 -4.884654 -0.475813 -2.111450 21 6 0 -3.105030 2.705770 1.373450 22 6 0 2.426220 -1.373314 2.361533 23 6 0 -5.752033 -0.912981 -1.119049 24 6 0 3.961033 -0.571659 0.497259 25 6 0 -2.625302 3.807672 -0.347684 26 6 0 5.140645 -0.577474 1.264756 27 6 0 4.032675 -0.150553 -0.843037 28 6 0 6.350602 -0.175494 0.717281 29 6 0 5.237899 0.253396 -1.401988 30 6 0 6.408410 0.244278 -0.624117 31 6 0 7.654310 0.659624 -1.193588 32 1 0 -1.532779 -2.017352 1.027961 33 1 0 -0.384598 1.023910 1.175037 34 1 0 -1.874207 0.421593 1.936224 35 1 0 -0.168684 -2.145053 -1.712396 36 1 0 -1.810727 -2.717964 -1.355564 37 1 0 -0.414590 -3.508365 -0.604850 38 1 0 -1.072617 1.231552 -1.347314 39 1 0 -2.850942 0.073872 -2.536589 40 1 0 -6.007274 -1.482890 0.954256 41 1 0 -5.250594 -0.311680 -3.118332 42 1 0 -3.526840 2.336735 2.297479 43 1 0 3.115722 -1.435894 3.190222 44 1 0 -2.626796 4.576586 -1.107783 45 1 0 5.120092 -0.901289 2.299424 46 1 0 3.128009 -0.143773 -1.438591 47 1 0 7.252009 -0.185545 1.319943 48 1 0 5.279158 0.576578 -2.436397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466466 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665506 4.289582 6.325971 0.000000 5 N 5.154499 3.666864 6.246523 2.951395 0.000000 6 N 2.575303 5.346110 8.760558 3.148373 4.820520 7 N 6.013184 4.803952 6.617495 2.799069 1.362829 8 N 7.242622 5.060969 6.487269 4.816534 2.198465 9 N 9.384217 12.887155 15.862227 9.585120 11.098360 10 C 3.910787 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397108 2.406579 3.868617 12 C 3.742040 2.980884 6.412140 2.421866 1.458547 13 C 5.065574 2.381261 4.152925 2.433465 2.951292 14 C 3.921296 4.094045 6.409838 2.842812 5.066816 15 C 1.766453 4.158678 7.874789 3.047364 4.337041 16 C 5.270041 1.361538 3.602454 3.753697 3.520532 17 C 6.310320 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282389 10.028648 4.436430 5.691536 19 C 6.573653 2.343145 2.354173 4.888685 4.563235 20 C 7.452782 4.123816 2.364156 4.155892 4.696605 21 C 6.043810 3.891536 6.169411 4.229976 1.347027 22 C 1.723894 6.040217 10.205557 5.188613 5.935232 23 C 7.538964 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190141 5.228122 6.633313 25 C 7.157704 5.454379 6.714458 4.048713 2.101155 26 C 4.723088 8.749503 12.494534 6.593823 7.748140 27 C 4.999937 8.098353 11.140175 4.952766 6.723627 28 C 6.100935 10.027569 13.602946 7.517198 8.763854 29 C 6.319801 9.462858 12.364820 6.121621 7.868935 30 C 6.794756 10.355679 13.551114 7.320374 8.824358 31 C 8.222137 11.748103 14.813813 8.545913 10.059057 32 H 2.777836 2.337565 6.100854 3.316661 4.136336 33 H 3.336442 3.898426 7.469129 2.614709 2.077559 34 H 3.494489 2.318473 6.360189 3.368789 2.063774 35 H 4.399899 4.957168 6.961736 2.559143 5.235991 36 H 4.789111 3.900812 5.475179 3.133735 5.219708 37 H 3.803865 4.596839 7.096078 3.870688 5.975622 38 H 5.272818 4.631057 6.426154 0.978400 2.457022 39 H 6.527044 4.507279 4.507537 2.343985 3.879259 40 H 6.968348 2.577450 2.617566 5.860236 5.266645 41 H 8.409054 5.207399 2.604801 4.775308 5.486967 42 H 5.952665 3.520259 6.183508 4.903518 2.135518 43 H 2.455650 6.854485 11.166264 6.236336 6.769720 44 H 8.089672 6.457730 7.224877 4.645753 3.142787 45 H 4.451948 8.718805 12.727463 7.086892 7.985330 46 H 4.934415 7.488696 10.225007 4.035320 6.088237 47 H 6.797116 10.879844 14.592170 8.552209 9.659549 48 H 7.142877 9.942638 12.487330 6.276511 8.179656 6 7 8 9 10 6 N 0.000000 7 N 5.101375 0.000000 8 N 6.975106 2.262440 0.000000 9 N 7.636467 10.689457 12.667107 0.000000 10 C 3.249782 3.008341 4.536123 10.423395 0.000000 11 C 2.506959 4.489790 5.987173 10.085038 1.572230 12 C 3.594043 2.448684 3.626179 10.459519 1.555469 13 C 4.698922 3.474842 4.471520 11.875768 1.542525 14 C 3.052686 5.432874 7.086056 10.151958 2.572100 15 C 1.300018 4.923106 6.533919 8.898608 2.579053 16 C 5.544672 4.370981 4.767715 12.973171 2.584762 17 C 5.536480 3.757088 4.790443 12.280688 2.561113 18 C 1.385124 6.021758 7.786291 6.883043 4.476091 19 C 6.879806 5.300481 5.331761 14.276499 3.879303 20 C 6.874016 4.792030 5.348421 13.639986 3.858983 21 C 6.070752 2.209494 1.328074 12.275994 3.633211 22 C 2.321374 6.534354 8.006415 7.792677 4.860385 23 C 7.429754 5.449904 5.579718 14.555877 4.346148 24 C 2.464449 6.721047 8.614856 5.408938 5.583198 25 C 6.411323 1.326980 1.359066 11.710887 4.165215 26 C 3.758697 7.884848 9.662383 4.843260 6.870371 27 C 2.843803 6.537253 8.613619 4.844129 5.649863 28 C 4.896249 8.738814 10.580861 3.518764 7.971265 29 C 4.232055 7.539748 9.628603 3.519037 6.942335 30 C 5.092855 8.590474 10.571622 2.595953 8.009679 31 C 6.490311 9.718271 11.702368 1.164493 9.328543 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966932 2.749236 4.169542 9.485056 2.168106 34 H 4.085552 3.319472 3.931723 11.152401 2.198919 35 H 2.834856 5.341111 7.231969 9.378966 2.853456 36 H 4.090495 5.570110 7.054952 11.121968 2.787629 37 H 3.281491 6.433136 8.042076 10.193251 3.518982 38 H 3.805201 1.944328 4.082389 9.748206 1.947732 39 H 5.318946 3.593340 5.007758 11.589261 2.725889 40 H 7.606465 6.136542 5.891145 15.110600 4.740156 41 H 7.619196 5.362975 5.929028 14.056133 4.728899 42 H 6.426033 3.239005 2.155235 12.889490 4.038665 43 H 3.364635 7.402645 8.758717 7.761506 5.882696 44 H 7.113772 2.106051 2.154522 11.860816 5.001757 45 H 4.121749 8.287991 9.905999 5.643001 7.159233 46 H 2.464418 5.816858 7.978635 5.660450 4.876612 47 H 5.861639 9.677322 11.439151 3.502120 8.946661 48 H 4.859211 7.683384 9.834549 3.502684 7.268885 11 12 13 14 15 11 C 0.000000 12 C 2.561632 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398556 3.831268 4.512452 17 C 3.595477 3.656082 1.400565 3.660192 4.953197 18 C 3.694939 4.487077 5.952248 4.305149 2.232442 19 C 4.455755 4.424706 2.458297 4.853856 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946032 2.546792 3.675441 6.175822 5.474996 22 C 3.934210 4.642326 6.243913 4.770239 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962669 5.601776 7.088208 5.365000 3.598146 25 C 5.687580 3.498761 4.298559 6.632344 6.185606 26 C 6.197914 6.732903 8.383763 6.649112 4.749561 27 C 5.245065 5.861424 7.107424 5.410697 4.137942 28 C 7.392066 7.861305 9.489630 7.728594 5.999402 29 C 6.610317 7.126307 8.378323 6.688078 5.526345 30 C 7.576700 8.040551 9.494651 7.752521 6.331640 31 C 8.953647 9.362718 10.795385 9.062177 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480855 4.169100 2.592998 34 H 2.786135 1.089040 2.835016 4.261518 3.162673 35 H 2.176607 4.217885 3.561221 1.090702 2.764430 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776299 39 H 3.791003 3.890240 2.135171 3.684037 4.987603 40 H 5.161876 5.107983 3.433495 5.623692 6.488155 41 H 5.656340 5.730206 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975229 6.451709 5.662736 43 H 4.967905 5.527994 7.248541 5.805894 3.511761 44 H 6.536387 4.482755 5.100535 7.351471 7.021552 45 H 6.385585 6.903139 8.649361 6.958062 4.881151 46 H 4.593896 5.274614 6.268435 4.647357 3.731600 47 H 8.330745 8.757168 10.470473 8.704702 6.895203 48 H 7.070921 7.559860 8.627107 7.013265 6.154624 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349218 6.861307 4.598456 5.043219 22 C 6.704258 7.352464 1.374921 8.056538 8.617538 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955864 7.851902 1.474285 9.310735 9.222838 25 C 4.978012 4.408616 7.281917 5.662793 5.154006 26 C 9.169210 9.211017 2.517351 10.538353 10.579022 27 C 8.161655 7.638513 2.491409 9.467812 9.012958 28 C 10.367325 10.208162 3.789830 11.729563 11.589775 29 C 9.484172 8.808556 3.773566 10.773899 10.173552 30 C 10.516464 10.035327 4.287113 11.844482 11.413325 31 C 11.863796 11.254798 5.718557 13.177793 12.623680 32 H 2.750837 3.875555 4.322194 3.984599 4.844307 33 H 4.150745 4.513162 3.658427 5.485827 5.770673 34 H 2.899345 4.129751 4.834893 4.175146 5.123650 35 H 4.565925 3.870092 4.130786 5.587011 5.018563 36 H 3.364280 3.039645 5.372620 4.150124 3.879128 37 H 4.545042 4.663345 4.312751 5.510102 5.607823 38 H 4.046106 2.921291 4.972881 5.106126 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149158 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757295 4.831614 7.138586 4.449510 5.403030 43 H 7.626201 8.394160 2.219616 8.966794 9.645491 44 H 5.868320 4.968225 7.983503 6.453390 5.624233 45 H 9.290541 9.600135 2.749770 10.661789 10.942201 46 H 7.405594 6.685300 2.681126 8.666879 8.047718 47 H 11.295323 11.235316 4.663577 12.666261 12.615755 48 H 9.823535 8.890822 4.640229 11.059269 10.223316 21 22 23 24 25 21 C 0.000000 22 C 6.943339 0.000000 23 C 5.129769 8.900010 0.000000 24 C 7.838271 2.544370 9.852543 0.000000 25 C 2.099198 7.726600 5.714544 7.954387 0.000000 26 C 8.875959 3.033873 11.155515 1.407326 9.063078 27 C 8.001139 3.787495 9.818248 1.406719 7.761544 28 C 9.906625 4.420307 12.263351 2.432159 9.877581 29 C 9.128070 4.971501 11.055274 2.432744 8.693351 30 C 10.027699 5.233407 12.225407 2.812986 9.715047 31 C 11.248991 6.641134 13.498469 4.244445 10.784070 32 H 4.989911 4.226922 4.861213 5.705581 6.084152 33 H 3.204492 3.880097 6.150101 4.678647 3.884426 34 H 2.655014 4.679344 5.114031 6.091568 4.152819 35 H 6.455622 4.891422 5.748377 4.940922 6.582730 36 H 6.208029 5.794533 4.341405 6.430614 6.653065 37 H 7.054616 4.629047 5.957240 5.383769 7.647076 38 H 3.702239 5.725621 5.152480 5.656117 3.169618 39 H 4.720154 7.344004 3.376333 7.484915 4.333991 40 H 5.113083 8.550804 2.165304 10.020297 6.412708 41 H 5.821044 9.491547 2.147123 9.899200 5.615844 42 H 1.080712 7.014805 5.213905 8.232120 3.158055 43 H 7.691020 1.079840 9.873213 2.951864 8.542313 44 H 3.144070 8.542274 6.316848 8.513524 1.081194 45 H 9.028894 2.735619 11.396894 2.167918 9.443125 46 H 7.407985 4.055272 8.919021 2.150473 7.064317 47 H 10.753176 5.077789 13.250771 3.414148 10.783692 48 H 9.452143 5.912823 11.208986 3.415002 8.791085 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831098 6.161157 8.101646 7.543410 8.420619 33 H 5.753328 4.996428 6.856459 6.232754 7.070342 34 H 7.117384 6.553083 8.336056 7.858372 8.671132 35 H 6.285675 4.731304 7.230739 5.922842 7.081767 36 H 7.731063 6.403095 8.795916 7.649462 8.767218 37 H 6.553333 5.577616 7.656624 6.836439 7.786914 38 H 6.978546 5.313052 7.832402 6.386110 7.580468 39 H 8.873552 7.092437 9.763108 8.170000 9.456330 40 H 11.188935 10.286203 12.429101 11.619832 12.634223 41 H 11.280955 9.559394 12.219584 10.643009 11.935769 42 H 9.202413 8.555449 10.313689 9.738943 10.565192 43 H 2.923117 4.331291 4.262451 5.333454 5.311681 44 H 9.619065 8.170954 10.320213 8.979419 10.031838 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877357 2.147258 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388512 3.254110 0.000000 34 H 10.032200 2.624875 1.777956 0.000000 35 H 8.326741 3.063759 4.292577 4.775867 0.000000 36 H 10.050934 2.499861 4.737026 4.549364 1.775348 37 H 9.100873 2.477809 4.869334 4.902255 1.773625 38 H 8.746999 4.050809 2.622735 3.475658 3.514519 39 H 10.606935 4.337833 4.556490 4.591402 3.577350 40 H 13.994373 4.506904 6.160136 4.655487 6.452800 41 H 13.083754 5.824364 6.625311 6.122598 5.582447 42 H 11.832936 4.954395 3.585676 2.555282 6.887868 43 H 6.648892 5.159654 4.729043 5.470116 5.943559 44 H 11.002323 7.017000 4.781237 5.205413 7.182500 45 H 4.589101 6.864613 5.939044 7.127563 6.753725 46 H 4.603572 5.596171 4.531329 6.060626 3.866300 47 H 2.682163 8.978489 7.733145 9.167128 8.252359 48 H 2.681942 8.070486 6.732065 8.385373 6.132735 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017904 4.842629 0.000000 39 H 3.204874 4.743400 2.432496 0.000000 40 H 4.946886 6.149104 6.084099 4.957010 0.000000 41 H 4.553047 6.318490 4.793074 2.499081 4.304681 42 H 6.468365 7.230132 4.530910 5.380111 4.748298 43 H 6.824791 5.582187 6.726566 8.406952 9.393126 44 H 7.344238 8.397215 3.696228 4.729287 7.238569 45 H 8.043351 6.772323 7.496489 9.374185 11.223458 46 H 5.569961 4.956371 4.420985 6.082830 9.537943 47 H 9.782876 8.574537 8.855609 10.817104 13.327618 48 H 7.892318 7.242934 6.477665 8.146244 11.963340 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538356 7.691122 0.000000 44 H 5.900997 4.174065 9.359449 0.000000 45 H 11.715410 9.233322 2.257614 10.081193 0.000000 46 H 8.546971 8.024846 4.805792 7.450437 4.302904 47 H 13.267602 11.113102 4.708522 11.232209 2.452905 48 H 10.589132 10.151519 6.355261 8.959319 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690349 0.0620745 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346863437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3432 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3086 375. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000644 -0.000003504 -0.000002506 2 9 0.000000396 -0.000002839 -0.000000863 3 9 -0.000000134 0.000000816 -0.000000199 4 8 -0.000000225 0.000001485 0.000000523 5 7 -0.000000500 -0.000001258 0.000003236 6 7 0.000000186 -0.000000234 -0.000001443 7 7 -0.000000238 0.000000385 0.000003912 8 7 -0.000000316 -0.000001673 0.000005743 9 7 -0.000000511 0.000003440 0.000000059 10 6 0.000000072 -0.000000087 0.000000219 11 6 0.000000191 -0.000000422 -0.000001807 12 6 0.000000103 -0.000001536 0.000001403 13 6 -0.000000169 0.000000173 -0.000000214 14 6 0.000000237 0.000000969 -0.000003238 15 6 0.000000402 -0.000000872 -0.000001675 16 6 0.000000142 -0.000001267 -0.000000324 17 6 -0.000000210 0.000001817 0.000000463 18 6 0.000000139 -0.000001128 -0.000001684 19 6 0.000000334 -0.000001032 -0.000000382 20 6 -0.000000345 0.000002032 0.000000326 21 6 -0.000000141 -0.000002248 0.000004384 22 6 0.000000632 -0.000002632 -0.000001960 23 6 -0.000000017 0.000000639 -0.000000220 24 6 0.000000260 -0.000000111 -0.000001275 25 6 -0.000000807 0.000000033 0.000005728 26 6 0.000000391 -0.000000926 -0.000001499 27 6 -0.000000156 0.000001764 -0.000000950 28 6 0.000000041 -0.000000102 -0.000001108 29 6 -0.000000278 0.000002623 -0.000000296 30 6 -0.000000162 0.000001768 -0.000000660 31 6 -0.000000230 0.000002727 -0.000000355 32 1 0.000000514 -0.000001611 -0.000002298 33 1 0.000000021 -0.000001611 0.000001579 34 1 0.000000222 -0.000002879 0.000000943 35 1 0.000000014 0.000002261 -0.000002652 36 1 0.000000179 0.000001519 -0.000003163 37 1 0.000000380 0.000000734 -0.000004450 38 1 -0.000000444 0.000001655 0.000001962 39 1 -0.000000393 0.000002922 0.000000748 40 1 0.000000351 -0.000002179 -0.000000851 41 1 -0.000000524 0.000003340 0.000000559 42 1 0.000000009 -0.000003546 0.000003768 43 1 0.000000827 -0.000003753 -0.000002320 44 1 -0.000000849 0.000001028 0.000006624 45 1 0.000000439 -0.000002356 -0.000001890 46 1 -0.000000216 0.000002363 -0.000000559 47 1 0.000000254 -0.000000703 -0.000001327 48 1 -0.000000514 0.000004013 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000051 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 19 20 21 63 DE= 1.99D-10 DEPred=-1.38D-11 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00052 0.00238 0.00284 0.00320 0.00523 Eigenvalues --- 0.00699 0.00964 0.01402 0.01431 0.01478 Eigenvalues --- 0.01742 0.01758 0.01918 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02122 0.02132 Eigenvalues --- 0.02133 0.02145 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02403 Eigenvalues --- 0.02445 0.02610 0.02931 0.03765 0.04485 Eigenvalues --- 0.04785 0.04899 0.05328 0.05503 0.05600 Eigenvalues --- 0.05622 0.05818 0.05886 0.06530 0.07159 Eigenvalues --- 0.07952 0.08291 0.08387 0.09403 0.12555 Eigenvalues --- 0.14055 0.14857 0.15592 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16029 Eigenvalues --- 0.16050 0.16069 0.16127 0.16392 0.17108 Eigenvalues --- 0.17809 0.18860 0.19447 0.20135 0.21981 Eigenvalues --- 0.22443 0.22749 0.22991 0.23967 0.23993 Eigenvalues --- 0.24251 0.24358 0.24866 0.24912 0.24995 Eigenvalues --- 0.25100 0.25596 0.25778 0.26162 0.26396 Eigenvalues --- 0.27739 0.28314 0.28768 0.29044 0.30546 Eigenvalues --- 0.31239 0.31909 0.33305 0.34316 0.34434 Eigenvalues --- 0.34544 0.34668 0.34719 0.34847 0.35134 Eigenvalues --- 0.35352 0.35435 0.35462 0.35540 0.35633 Eigenvalues --- 0.35670 0.35698 0.35797 0.35955 0.36157 Eigenvalues --- 0.36325 0.40707 0.41144 0.41352 0.41552 Eigenvalues --- 0.42111 0.42799 0.43957 0.44289 0.45257 Eigenvalues --- 0.45682 0.46245 0.46313 0.46947 0.47124 Eigenvalues --- 0.47190 0.48149 0.48793 0.49609 0.50706 Eigenvalues --- 0.51285 0.53049 0.53702 0.55192 0.59572 Eigenvalues --- 0.62246 0.63562 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.88912302D-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: 0.34539 0.65461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.086097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779806 2.571936 2 9 0 -3.577694 -1.139207 1.743115 3 9 0 -7.049518 -1.127860 -1.420460 4 8 0 -0.882469 0.274159 -1.279910 5 7 0 -2.122122 2.064591 0.712162 6 7 0 1.551499 -1.020741 0.240377 7 7 0 -1.799241 2.770887 -0.407748 8 7 0 -3.447462 3.818508 0.734395 9 7 0 8.667863 0.997771 -1.656625 10 6 0 -1.573646 -0.217558 -0.146181 11 6 0 -0.893207 -1.575613 0.259523 12 6 0 -1.443059 0.809675 1.014518 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817700 -2.546687 -0.933202 15 6 0 0.479824 -1.401657 0.870029 16 6 0 -3.987531 -0.910855 0.464962 17 6 0 -3.547703 -0.259433 -1.777331 18 6 0 2.665980 -0.992369 1.062385 19 6 0 -5.327033 -1.140550 0.184225 20 6 0 -4.884655 -0.475833 -2.111447 21 6 0 -3.105018 2.705785 1.373425 22 6 0 2.426222 -1.373317 2.361539 23 6 0 -5.752034 -0.912988 -1.119041 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625291 3.807668 -0.347722 26 6 0 5.140659 -0.577559 1.264734 27 6 0 4.032653 -0.150463 -0.843006 28 6 0 6.350615 -0.175571 0.717260 29 6 0 5.237875 0.253495 -1.401955 30 6 0 6.408403 0.244294 -0.624110 31 6 0 7.654301 0.659648 -1.193581 32 1 0 -1.532782 -2.017347 1.027976 33 1 0 -0.384593 1.023915 1.175023 34 1 0 -1.874204 0.421608 1.936215 35 1 0 -0.168684 -2.145075 -1.712379 36 1 0 -1.810729 -2.717979 -1.355545 37 1 0 -0.414595 -3.508376 -0.604822 38 1 0 -1.072615 1.231534 -1.347331 39 1 0 -2.850941 0.073843 -2.536593 40 1 0 -6.007276 -1.482873 0.954271 41 1 0 -5.250595 -0.311710 -3.118331 42 1 0 -3.526826 2.336761 2.297458 43 1 0 3.115725 -1.435892 3.190227 44 1 0 -2.626786 4.576575 -1.107828 45 1 0 5.120122 -0.901453 2.299377 46 1 0 3.127974 -0.143619 -1.438539 47 1 0 7.252035 -0.185688 1.319900 48 1 0 5.279120 0.576748 -2.436342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289583 6.325971 0.000000 5 N 5.154514 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820513 7 N 6.013199 4.803951 6.617494 2.799069 1.362829 8 N 7.242637 5.060969 6.487277 4.816536 2.198464 9 N 9.384216 12.887147 15.862224 9.585111 11.098334 10 C 3.910795 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742054 2.980883 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043824 3.891536 6.169417 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188619 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228121 6.633306 25 C 7.157719 5.454378 6.714461 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593839 7.748179 27 C 4.999936 8.098334 11.140165 4.952738 6.723560 28 C 6.100935 10.027576 13.602951 7.517210 8.763881 29 C 6.319800 9.462840 12.364810 6.121596 7.868870 30 C 6.794755 10.355672 13.551112 7.320367 8.824339 31 C 8.222136 11.748096 14.813810 8.545905 10.059033 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336458 3.898425 7.469129 2.614711 2.077559 34 H 3.494503 2.318471 6.360188 3.368789 2.063774 35 H 4.399892 4.957172 6.961740 2.559143 5.235991 36 H 4.789107 3.900817 5.475181 3.133732 5.219708 37 H 3.803854 4.596842 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520261 6.183516 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236342 6.769729 44 H 8.089687 6.457729 7.224879 4.645755 3.142787 45 H 4.451947 8.718827 12.727474 7.086921 7.985409 46 H 4.934414 7.488664 10.224989 4.035264 6.088120 47 H 6.797116 10.879859 14.592179 8.552229 9.659602 48 H 7.142876 9.942610 12.487314 6.276470 8.179555 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689429 12.667069 0.000000 10 C 3.249779 3.008341 4.536125 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459499 1.555469 13 C 4.698921 3.474842 4.471524 11.875761 1.542525 14 C 3.052688 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370980 4.767719 12.973164 2.584762 17 C 5.536479 3.757089 4.790451 12.280683 2.561114 18 C 1.385124 6.021759 7.786288 6.883042 4.476091 19 C 6.879805 5.300480 5.331766 14.276493 3.879303 20 C 6.874015 4.792031 5.348430 13.639982 3.858983 21 C 6.070744 2.209495 1.328074 12.275961 3.633213 22 C 2.321374 6.534364 8.006423 7.792675 4.860390 23 C 7.429753 5.449904 5.579725 14.555872 4.346148 24 C 2.464449 6.721041 8.614846 5.408938 5.583195 25 C 6.411316 1.326980 1.359066 11.710853 4.165216 26 C 3.758695 7.884891 9.662427 4.843259 6.870384 27 C 2.843805 6.537180 8.613539 4.844129 5.649837 28 C 4.896248 8.738845 10.580892 3.518764 7.971274 29 C 4.232056 7.539676 9.628520 3.519036 6.942311 30 C 5.092854 8.590454 10.571595 2.595953 8.009671 31 C 6.490310 9.718246 11.702334 1.164493 9.328534 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966924 2.749237 4.169540 9.485034 2.168106 34 H 4.085545 3.319472 3.931722 11.152382 2.198918 35 H 2.834857 5.341111 7.231971 9.378973 2.853457 36 H 4.090497 5.570108 7.054956 11.121975 2.787628 37 H 3.281497 6.433136 8.042078 10.193267 3.518982 38 H 3.805198 1.944328 4.082391 9.748190 1.947732 39 H 5.318944 3.593342 5.007765 11.589255 2.725888 40 H 7.606464 6.136541 5.891148 15.110594 4.740157 41 H 7.619195 5.362977 5.929038 14.056130 4.728900 42 H 6.426025 3.239006 2.155235 12.889457 4.038667 43 H 3.364635 7.402655 8.758724 7.761502 5.882701 44 H 7.113766 2.106051 2.154522 11.860780 5.001758 45 H 4.121744 8.288075 9.906094 5.643002 7.159260 46 H 2.464422 5.816728 7.978500 5.660450 4.876565 47 H 5.861637 9.677381 11.439215 3.502120 8.946679 48 H 4.859213 7.683270 9.834420 3.502684 7.268849 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771024 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675446 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861372 7.107405 5.410725 4.137943 28 C 7.392064 7.861325 9.489637 7.728580 5.999401 29 C 6.610319 7.126258 8.378305 6.688104 5.526345 30 C 7.576700 8.040535 9.494646 7.752527 6.331639 31 C 8.953647 9.362700 10.795379 9.062184 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385580 6.903200 8.649382 6.958023 4.881148 46 H 4.593900 5.274524 6.268401 4.647413 3.731601 47 H 8.330742 8.757206 10.470487 8.704677 6.895202 48 H 7.070924 7.559787 8.627079 7.013308 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349224 6.861304 4.598461 5.043226 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222837 25 C 4.978013 4.408621 7.281917 5.662794 5.154011 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161638 7.638497 2.491409 9.467798 9.012946 28 C 10.367331 10.208169 3.789829 11.729568 11.589781 29 C 9.484156 8.808540 3.773565 10.773885 10.173540 30 C 10.516458 10.035323 4.287113 11.844478 11.413322 31 C 11.863789 11.254793 5.718557 13.177787 12.623677 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899344 4.129750 4.834892 4.175144 5.123649 35 H 4.565929 3.870095 4.130782 5.587015 5.018567 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663344 4.312750 5.510103 5.607823 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757300 4.831622 7.138582 4.449516 5.403039 43 H 7.626204 8.394163 2.219616 8.966797 9.645494 44 H 5.868321 4.968229 7.983504 6.453391 5.624238 45 H 9.290560 9.600152 2.749769 10.661804 10.942216 46 H 7.405564 6.685272 2.681126 8.666855 8.047695 47 H 11.295337 11.235329 4.663577 12.666273 12.615767 48 H 9.823510 8.890798 4.640229 11.059247 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129776 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714547 7.954380 0.000000 26 C 8.875998 3.033873 11.155522 1.407326 9.063124 27 C 8.001066 3.787493 9.818235 1.406719 7.761465 28 C 9.906651 4.420307 12.263356 2.432158 9.877615 29 C 9.127996 4.971499 11.055262 2.432744 8.693270 30 C 10.027674 5.233406 12.225403 2.812985 9.715022 31 C 11.248961 6.641132 13.498465 4.244445 10.784040 32 H 4.989913 4.226923 4.861212 5.705581 6.084153 33 H 3.204490 3.880106 6.150101 4.678639 3.884425 34 H 2.655014 4.679351 5.114030 6.091562 4.152819 35 H 6.455624 4.891416 5.748381 4.940921 6.582732 36 H 6.208033 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629041 5.957241 5.383773 7.647077 38 H 3.702241 5.725629 5.152480 5.656114 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333996 40 H 5.113086 8.550806 2.165304 10.020295 6.412708 41 H 5.821053 9.491550 2.147122 9.899200 5.615851 42 H 1.080712 7.014811 5.213913 8.232109 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542284 6.316851 8.513517 1.081194 45 H 9.028979 2.735620 11.396907 2.167918 9.443219 46 H 7.407862 4.055269 8.919000 2.150473 7.064178 47 H 10.753233 5.077790 13.250781 3.414148 10.783758 48 H 9.452030 5.912821 11.208967 3.415002 8.790955 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753363 4.996366 6.856482 6.232697 7.070324 34 H 7.117411 6.553037 8.336073 7.858328 8.671118 35 H 6.285653 4.731334 7.230722 5.922869 7.081771 36 H 7.731045 6.403120 8.795902 7.649485 8.767222 37 H 6.553303 5.577664 7.656603 6.836484 7.786926 38 H 6.978573 5.313005 7.832421 6.386066 7.580457 39 H 8.873561 7.092420 9.763114 8.169984 9.456326 40 H 11.188943 10.286189 12.429106 11.619819 12.634218 41 H 11.280962 9.559384 12.219590 10.642999 11.935767 42 H 9.202450 8.555380 10.313713 9.738873 10.565167 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619113 8.170872 10.320250 8.979333 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388492 3.254110 0.000000 34 H 10.032183 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902255 1.773625 38 H 8.746985 4.050810 2.622737 3.475658 3.514518 39 H 10.606930 4.337830 4.556490 4.591401 3.577350 40 H 13.994368 4.506905 6.160136 4.655485 6.452805 41 H 13.083751 5.824362 6.625312 6.122598 5.582451 42 H 11.832906 4.954397 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729052 5.470123 5.943554 44 H 11.002291 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939116 7.127620 6.753684 46 H 4.603572 5.596177 4.531222 6.060547 3.866364 47 H 2.682163 8.978485 7.733189 9.167164 8.252331 48 H 2.681942 8.070491 6.731981 8.385306 6.132781 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468370 7.230134 4.530912 5.380118 4.748303 43 H 6.824789 5.582182 6.726573 8.406954 9.393128 44 H 7.344238 8.397216 3.696229 4.729293 7.238569 45 H 8.043315 6.772261 7.496539 9.374202 11.223472 46 H 5.570009 4.956458 4.420895 6.082799 9.537921 47 H 9.782852 8.574499 8.855644 10.817117 13.327629 48 H 7.892357 7.243004 6.477594 8.146217 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901003 4.174065 9.359459 0.000000 45 H 11.715423 9.233404 2.257619 10.081290 0.000000 46 H 8.546952 8.024732 4.805788 7.450293 4.302904 47 H 13.267612 11.113155 4.708523 11.232280 2.452906 48 H 10.589116 10.151414 6.355256 8.959180 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347964927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3219 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000682 -0.000003320 -0.000002371 2 9 0.000000461 -0.000002866 -0.000000757 3 9 -0.000000051 0.000000827 -0.000000191 4 8 -0.000000280 0.000001542 0.000000661 5 7 -0.000000230 -0.000001222 0.000003212 6 7 0.000000171 -0.000000101 -0.000001522 7 7 -0.000000449 0.000000279 0.000004081 8 7 -0.000000473 -0.000001563 0.000005847 9 7 -0.000000437 0.000003453 0.000000003 10 6 -0.000000012 -0.000000057 0.000000059 11 6 0.000000296 -0.000000528 -0.000001844 12 6 0.000000042 -0.000001618 0.000001429 13 6 0.000000023 0.000000175 0.000000033 14 6 0.000000207 0.000001124 -0.000003111 15 6 0.000000309 -0.000001098 -0.000001782 16 6 0.000000194 -0.000001208 -0.000000465 17 6 -0.000000274 0.000001818 0.000000370 18 6 0.000000338 -0.000001034 -0.000001647 19 6 0.000000164 -0.000001056 -0.000000522 20 6 -0.000000292 0.000002060 0.000000315 21 6 -0.000000238 -0.000002262 0.000004252 22 6 0.000000576 -0.000002785 -0.000002081 23 6 -0.000000095 0.000000605 -0.000000119 24 6 0.000000167 -0.000000081 -0.000001288 25 6 -0.000000600 0.000000018 0.000005569 26 6 0.000000249 -0.000000934 -0.000001493 27 6 -0.000000137 0.000001675 -0.000000719 28 6 0.000000142 -0.000000006 -0.000001191 29 6 -0.000000261 0.000002611 -0.000000421 30 6 -0.000000121 0.000001765 -0.000000630 31 6 -0.000000331 0.000002698 -0.000000258 32 1 0.000000459 -0.000001610 -0.000002289 33 1 0.000000043 -0.000001634 0.000001544 34 1 0.000000247 -0.000002861 0.000000999 35 1 0.000000013 0.000002221 -0.000002686 36 1 0.000000170 0.000001512 -0.000003180 37 1 0.000000408 0.000000720 -0.000004462 38 1 -0.000000423 0.000001614 0.000001941 39 1 -0.000000443 0.000002929 0.000000691 40 1 0.000000372 -0.000002174 -0.000000843 41 1 -0.000000481 0.000003343 0.000000583 42 1 0.000000042 -0.000003579 0.000003786 43 1 0.000000738 -0.000003790 -0.000002299 44 1 -0.000000875 0.000001073 0.000006630 45 1 0.000000493 -0.000002311 -0.000001920 46 1 -0.000000237 0.000002345 -0.000000602 47 1 0.000000237 -0.000000691 -0.000001323 48 1 -0.000000502 0.000003984 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001809 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 0.000000018 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 19 20 21 64 DE= -1.43D-10 DEPred=-3.09D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00290 0.00339 0.00528 Eigenvalues --- 0.00699 0.00964 0.01407 0.01419 0.01475 Eigenvalues --- 0.01743 0.01756 0.01913 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02122 0.02131 Eigenvalues --- 0.02133 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02405 Eigenvalues --- 0.02445 0.02621 0.02930 0.03759 0.04604 Eigenvalues --- 0.04799 0.04930 0.05333 0.05505 0.05623 Eigenvalues --- 0.05629 0.05830 0.05884 0.06539 0.07162 Eigenvalues --- 0.07933 0.08301 0.08390 0.09405 0.12608 Eigenvalues --- 0.14118 0.14959 0.15679 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16029 Eigenvalues --- 0.16045 0.16073 0.16127 0.16420 0.17099 Eigenvalues --- 0.17808 0.18873 0.19570 0.20157 0.21989 Eigenvalues --- 0.22443 0.22762 0.23063 0.23993 0.24030 Eigenvalues --- 0.24255 0.24362 0.24867 0.24947 0.25002 Eigenvalues --- 0.25101 0.25601 0.25783 0.26179 0.26415 Eigenvalues --- 0.27743 0.28302 0.28866 0.29057 0.30674 Eigenvalues --- 0.31392 0.31869 0.32991 0.34327 0.34434 Eigenvalues --- 0.34544 0.34659 0.34726 0.34853 0.35137 Eigenvalues --- 0.35368 0.35435 0.35463 0.35539 0.35635 Eigenvalues --- 0.35671 0.35706 0.35785 0.35962 0.36146 Eigenvalues --- 0.36247 0.40729 0.41146 0.41428 0.41595 Eigenvalues --- 0.42116 0.42810 0.43948 0.44361 0.45245 Eigenvalues --- 0.45690 0.46261 0.46341 0.46949 0.47126 Eigenvalues --- 0.47198 0.48155 0.48787 0.49620 0.50858 Eigenvalues --- 0.51299 0.53121 0.53718 0.55206 0.59572 Eigenvalues --- 0.62125 0.63598 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.06012208D-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: 0.67492 0.32508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 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1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 0.00000 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1.92918 A55 2.14360 -0.00000 -0.00000 0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A58 2.10398 0.00000 -0.00000 0.00000 -0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06867 0.00000 0.00000 -0.00000 0.00000 2.06867 A61 2.08419 0.00000 -0.00000 0.00000 -0.00000 2.08419 A62 2.13032 -0.00000 -0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00296 0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15706 -0.00000 -0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 0.00000 2.10101 A71 2.07091 0.00000 -0.00000 0.00000 -0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 0.00000 2.11159 A73 2.07513 0.00000 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0.00640 D25 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D26 0.00600 -0.00000 0.00000 -0.00000 0.00000 0.00600 D27 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 -0.00000 -0.00000 -0.00000 -0.92762 D31 1.24895 0.00000 -0.00000 -0.00000 -0.00000 1.24894 D32 -2.98726 -0.00000 -0.00000 -0.00000 -0.00000 -2.98726 D33 -2.99528 -0.00000 -0.00000 -0.00000 -0.00000 -2.99528 D34 -0.81872 0.00000 -0.00000 -0.00000 -0.00000 -0.81872 D35 1.22826 -0.00000 -0.00000 -0.00000 -0.00000 1.22826 D36 1.16667 -0.00000 -0.00000 -0.00000 -0.00000 1.16667 D37 -2.93995 0.00000 -0.00000 -0.00000 -0.00000 -2.93996 D38 -0.89297 -0.00000 -0.00000 -0.00000 -0.00000 -0.89297 D39 1.14740 0.00000 0.00000 0.00000 0.00000 1.14740 D40 -0.93904 -0.00000 0.00000 0.00000 0.00000 -0.93904 D41 -3.03923 -0.00000 0.00000 0.00000 0.00000 -3.03922 D42 -3.08887 0.00000 -0.00000 0.00000 0.00000 -3.08887 D43 1.10788 0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 0.00000 0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 -0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 -0.00000 0.00000 -0.00000 -3.10262 D49 0.04334 0.00000 -0.00000 0.00000 -0.00000 0.04334 D50 1.12337 -0.00000 -0.00000 0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 -0.00000 0.00000 -0.00000 -2.01385 D52 -0.99257 0.00000 -0.00000 0.00000 -0.00000 -0.99257 D53 2.15339 0.00000 -0.00000 0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 -0.00000 0.00000 -0.00000 1.12846 D55 -0.97684 -0.00000 -0.00000 0.00000 -0.00000 -0.97684 D56 -3.06315 -0.00000 -0.00000 0.00000 -0.00000 -3.06315 D57 -1.08207 0.00000 -0.00000 0.00000 -0.00000 -1.08207 D58 3.09581 0.00000 -0.00000 0.00000 -0.00000 3.09581 D59 1.00950 0.00000 -0.00000 0.00000 -0.00000 1.00950 D60 -3.12117 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 -0.00000 0.00000 -0.00000 0.00599 D103 0.00186 0.00000 -0.00000 0.00000 -0.00000 0.00186 D104 -3.13612 0.00000 -0.00000 0.00000 -0.00000 -3.13612 D105 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 -0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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=-6.259287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779797 2.571935 2 9 0 -3.577694 -1.139215 1.743110 3 9 0 -7.049516 -1.127861 -1.420468 4 8 0 -0.882469 0.274169 -1.279906 5 7 0 -2.122128 2.064591 0.712172 6 7 0 1.551501 -1.020739 0.240374 7 7 0 -1.799248 2.770892 -0.407734 8 7 0 -3.447476 3.818502 0.734411 9 7 0 8.667871 0.997748 -1.656630 10 6 0 -1.573647 -0.217554 -0.146180 11 6 0 -0.893206 -1.575609 0.259519 12 6 0 -1.443063 0.809675 1.014523 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817697 -2.546679 -0.933208 15 6 0 0.479825 -1.401653 0.870027 16 6 0 -3.987531 -0.910858 0.464958 17 6 0 -3.547702 -0.259426 -1.777332 18 6 0 2.665981 -0.992365 1.062383 19 6 0 -5.327032 -1.140555 0.184219 20 6 0 -4.884653 -0.475827 -2.111449 21 6 0 -3.105028 2.705777 1.373436 22 6 0 2.426222 -1.373309 2.361538 23 6 0 -5.752032 -0.912988 -1.119047 24 6 0 3.961034 -0.571659 0.497261 25 6 0 -2.625303 3.807670 -0.347705 26 6 0 5.140656 -0.577531 1.264740 27 6 0 4.032663 -0.150495 -0.843018 28 6 0 6.350613 -0.175549 0.717266 29 6 0 5.237887 0.253456 -1.401968 30 6 0 6.408409 0.244283 -0.624114 31 6 0 7.654308 0.659631 -1.193585 32 1 0 -1.532779 -2.017346 1.027971 33 1 0 -0.384598 1.023917 1.175030 34 1 0 -1.874208 0.421603 1.936219 35 1 0 -0.168682 -2.145063 -1.712384 36 1 0 -1.810726 -2.717971 -1.355551 37 1 0 -0.414591 -3.508369 -0.604831 38 1 0 -1.072618 1.231544 -1.347323 39 1 0 -2.850941 0.073855 -2.536592 40 1 0 -6.007275 -1.482882 0.954263 41 1 0 -5.250593 -0.311701 -3.118333 42 1 0 -3.526837 2.336748 2.297467 43 1 0 3.115725 -1.435883 3.190227 44 1 0 -2.626799 4.576580 -1.107808 45 1 0 5.120112 -0.901397 2.299393 46 1 0 3.127989 -0.143672 -1.438558 47 1 0 7.252028 -0.185645 1.319913 48 1 0 5.279137 0.576684 -2.436363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665509 4.289582 6.325971 0.000000 5 N 5.154506 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148373 4.820519 7 N 6.013192 4.803950 6.617493 2.799070 1.362829 8 N 7.242629 5.060967 6.487272 4.816536 2.198464 9 N 9.384216 12.887153 15.862227 9.585118 11.098355 10 C 3.910791 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742047 2.980882 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433466 2.951292 14 C 3.921293 4.094047 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691539 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043816 3.891534 6.169414 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188616 5.935238 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662028 11.190141 5.228123 6.633314 25 C 7.157711 5.454377 6.714458 4.048715 2.101155 26 C 4.723087 8.749511 12.494539 6.593835 7.748172 27 C 4.999937 8.098343 11.140170 4.952751 6.723591 28 C 6.100934 10.027576 13.602950 7.517208 8.763880 29 C 6.319801 9.462849 12.364815 6.121608 7.868902 30 C 6.794755 10.355678 13.551114 7.320373 8.824355 31 C 8.222136 11.748102 14.813813 8.545911 10.059052 32 H 2.777836 2.337566 6.100854 3.316661 4.136335 33 H 3.336450 3.898425 7.469129 2.614710 2.077559 34 H 3.494496 2.318471 6.360189 3.368789 2.063774 35 H 4.399895 4.957170 6.961738 2.559144 5.235992 36 H 4.789109 3.900815 5.475179 3.133734 5.219708 37 H 3.803860 4.596840 7.096077 3.870689 5.975622 38 H 5.272823 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952671 3.520258 6.183513 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236339 6.769725 44 H 8.089680 6.457728 7.224876 4.645755 3.142787 45 H 4.451946 8.718821 12.727470 7.086912 7.985387 46 H 4.934415 7.488678 10.224997 4.035286 6.088168 47 H 6.797115 10.879856 14.592177 8.552224 9.659592 48 H 7.142877 9.942623 12.487322 6.276488 8.179601 6 7 8 9 10 6 N 0.000000 7 N 5.101376 0.000000 8 N 6.975105 2.262440 0.000000 9 N 7.636468 10.689452 12.667098 0.000000 10 C 3.249782 3.008342 4.536124 10.423393 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594042 2.448685 3.626179 10.459514 1.555469 13 C 4.698922 3.474842 4.471522 11.875767 1.542525 14 C 3.052686 5.432875 7.086058 10.151961 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767715 12.973169 2.584762 17 C 5.536480 3.757089 4.790448 12.280687 2.561114 18 C 1.385124 6.021763 7.786293 6.883042 4.476092 19 C 6.879806 5.300480 5.331762 14.276497 3.879303 20 C 6.874016 4.792031 5.348426 13.639986 3.858983 21 C 6.070751 2.209495 1.328074 12.275986 3.633212 22 C 2.321374 6.534361 8.006420 7.792675 4.860388 23 C 7.429754 5.449903 5.579720 14.555876 4.346148 24 C 2.464449 6.721050 8.614857 5.408938 5.583198 25 C 6.411323 1.326980 1.359066 11.710881 4.165216 26 C 3.758695 7.884883 9.662420 4.843259 6.870382 27 C 2.843805 6.537214 8.613576 4.844129 5.649849 28 C 4.896248 8.738843 10.580892 3.518764 7.971273 29 C 4.232056 7.539712 9.628561 3.519037 6.942323 30 C 5.092855 8.590472 10.571617 2.595953 8.009677 31 C 6.490311 9.718267 11.702361 1.164493 9.328540 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966931 2.749236 4.169541 9.485050 2.168106 34 H 4.085550 3.319472 3.931722 11.152396 2.198919 35 H 2.834855 5.341112 7.231971 9.378968 2.853457 36 H 4.090495 5.570109 7.054954 11.121970 2.787628 37 H 3.281493 6.433137 8.042076 10.193257 3.518982 38 H 3.805202 1.944329 4.082391 9.748203 1.947732 39 H 5.318944 3.593342 5.007763 11.589260 2.725888 40 H 7.606465 6.136540 5.891144 15.110599 4.740157 41 H 7.619195 5.362976 5.929034 14.056133 4.728900 42 H 6.426031 3.239006 2.155235 12.889481 4.038666 43 H 3.364635 7.402651 8.758721 7.761502 5.882699 44 H 7.113773 2.106051 2.154522 11.860810 5.001758 45 H 4.121745 8.288051 9.906068 5.643002 7.159251 46 H 2.464421 5.816782 7.978555 5.660450 4.876585 47 H 5.861638 9.677370 11.439204 3.502120 8.946675 48 H 4.859213 7.683321 9.834478 3.502684 7.268865 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487079 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601777 7.088208 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732927 8.383771 6.649097 4.749560 27 C 5.245067 5.861396 7.107414 5.410714 4.137943 28 C 7.392064 7.861324 9.489637 7.728583 5.999401 29 C 6.610319 7.126282 8.378314 6.688093 5.526346 30 C 7.576700 8.040548 9.494650 7.752523 6.331640 31 C 8.953648 9.362714 10.795384 9.062179 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623693 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975232 6.451710 5.662735 43 H 4.967906 5.527998 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903182 8.649375 6.958034 4.881148 46 H 4.593900 5.274561 6.268415 4.647392 3.731602 47 H 8.330743 8.757199 10.470484 8.704683 6.895202 48 H 7.070924 7.559819 8.627092 7.013291 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349222 6.861309 4.598457 5.043223 22 C 6.704260 7.352465 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851902 1.474285 9.310735 9.222838 25 C 4.978011 4.408619 7.281921 5.662792 5.154008 26 C 9.169217 9.211024 2.517350 10.538359 10.579028 27 C 8.161646 7.638504 2.491409 9.467805 9.012952 28 C 10.367331 10.208168 3.789829 11.729568 11.589780 29 C 9.484164 8.808548 3.773566 10.773892 10.173546 30 C 10.516463 10.035326 4.287113 11.844481 11.413324 31 C 11.863794 11.254797 5.718557 13.177792 12.623680 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658430 5.485827 5.770674 34 H 2.899344 4.129751 4.834895 4.175145 5.123649 35 H 4.565927 3.870094 4.130782 5.587013 5.018565 36 H 3.364282 3.039643 5.372618 4.150126 3.879127 37 H 4.545042 4.663344 4.312749 5.510102 5.607822 38 H 4.046105 2.921290 4.972884 5.106125 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831619 7.138587 4.449512 5.403036 43 H 7.626203 8.394161 2.219616 8.966796 9.645493 44 H 5.868319 4.968227 7.983508 6.453389 5.624235 45 H 9.290554 9.600146 2.749769 10.661800 10.942211 46 H 7.405577 6.685283 2.681127 8.666865 8.047704 47 H 11.295334 11.235326 4.663577 12.666270 12.615764 48 H 9.823522 8.890809 4.640229 11.059257 10.223306 21 22 23 24 25 21 C 0.000000 22 C 6.943343 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838271 2.544370 9.852543 0.000000 25 C 2.099198 7.726606 5.714544 7.954390 0.000000 26 C 8.875992 3.033872 11.155520 1.407326 9.063117 27 C 8.001100 3.787494 9.818241 1.406719 7.761502 28 C 9.906652 4.420306 12.263355 2.432158 9.877614 29 C 9.128032 4.971499 11.055268 2.432744 8.693311 30 C 10.027694 5.233406 12.225406 2.812986 9.715044 31 C 11.248984 6.641132 13.498468 4.244445 10.784065 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204491 3.880103 6.150101 4.678648 3.884426 34 H 2.655013 4.679348 5.114030 6.091569 4.152818 35 H 6.455623 4.891418 5.748379 4.940919 6.582733 36 H 6.208030 5.794532 4.341405 6.430613 6.653066 37 H 7.054616 4.629044 5.957239 5.383768 7.647077 38 H 3.702241 5.725626 5.152479 5.656119 3.169620 39 H 4.720158 7.344005 3.376333 7.484914 4.333995 40 H 5.113083 8.550806 2.165304 10.020297 6.412706 41 H 5.821050 9.491548 2.147122 9.899201 5.615848 42 H 1.080712 7.014808 5.213909 8.232119 3.158055 43 H 7.691024 1.079840 9.873215 2.951863 8.542319 44 H 3.144070 8.542281 6.316848 8.513527 1.081194 45 H 9.028955 2.735618 11.396902 2.167918 9.443193 46 H 7.407913 4.055271 8.919008 2.150473 7.064236 47 H 10.753223 5.077789 13.250779 3.414148 10.783746 48 H 9.452081 5.912821 11.208976 3.415002 8.791014 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831096 6.161159 8.101644 7.543412 8.420619 33 H 5.753357 4.996394 6.856481 6.232725 7.070338 34 H 7.117405 6.553058 8.336073 7.858349 8.671129 35 H 6.285658 4.731321 7.230725 5.922857 7.081767 36 H 7.731049 6.403110 8.795904 7.649475 8.767218 37 H 6.553310 5.577644 7.656606 6.836465 7.786918 38 H 6.978567 5.313027 7.832420 6.386087 7.580467 39 H 8.873559 7.092427 9.763113 8.169991 9.456329 40 H 11.188941 10.286196 12.429106 11.619826 12.634222 41 H 11.280960 9.559388 12.219588 10.643003 11.935769 42 H 9.202444 8.555412 10.313714 9.738907 10.565186 43 H 2.923117 4.331289 4.262450 5.333450 5.311678 44 H 9.619106 8.170911 10.320249 8.979377 10.031836 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388507 3.254110 0.000000 34 H 10.032195 2.624874 1.777956 0.000000 35 H 8.326742 3.063759 4.292577 4.775866 0.000000 36 H 10.050935 2.499862 4.737026 4.549363 1.775348 37 H 9.100878 2.477809 4.869335 4.902254 1.773625 38 H 8.746997 4.050809 2.622736 3.475658 3.514519 39 H 10.606934 4.337831 4.556490 4.591402 3.577350 40 H 13.994372 4.506905 6.160136 4.655485 6.452802 41 H 13.083754 5.824363 6.625312 6.122598 5.582449 42 H 11.832928 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729048 5.470120 5.943556 44 H 11.002318 7.017001 4.781237 5.205413 7.182503 45 H 4.589102 6.864606 5.939096 7.127604 6.753695 46 H 4.603572 5.596176 4.531266 6.060579 3.866340 47 H 2.682163 8.978486 7.733181 9.167157 8.252338 48 H 2.681942 8.070490 6.732018 8.385336 6.132763 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204871 4.743398 2.432495 0.000000 40 H 4.946889 6.149104 6.084097 4.957010 0.000000 41 H 4.553046 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748299 43 H 6.824790 5.582185 6.726570 8.406953 9.393128 44 H 7.344238 8.397217 3.696230 4.729291 7.238566 45 H 8.043325 6.772278 7.496525 9.374196 11.223468 46 H 5.569992 4.956426 4.420932 6.082811 9.537930 47 H 9.782857 8.574508 8.855637 10.817114 13.327627 48 H 7.892342 7.242976 6.477626 8.146229 11.963329 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538358 7.691124 0.000000 44 H 5.901000 4.174065 9.359455 0.000000 45 H 11.715418 9.233381 2.257616 10.081264 0.000000 46 H 8.546959 8.024779 4.805789 7.450352 4.302904 47 H 13.267610 11.113146 4.708522 11.232268 2.452906 48 H 10.589123 10.151461 6.355257 8.959244 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346178360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000677 -0.000003317 -0.000002373 2 9 0.000000423 -0.000002851 -0.000000838 3 9 -0.000000120 0.000000817 -0.000000208 4 8 -0.000000257 0.000001553 0.000000617 5 7 -0.000000161 -0.000001334 0.000003213 6 7 0.000000163 -0.000000121 -0.000001484 7 7 -0.000000544 0.000000219 0.000004179 8 7 -0.000000466 -0.000001409 0.000005698 9 7 -0.000000370 0.000003488 -0.000000024 10 6 -0.000000017 -0.000000060 0.000000151 11 6 0.000000240 -0.000000466 -0.000001803 12 6 0.000000015 -0.000001521 0.000001441 13 6 -0.000000085 0.000000148 -0.000000004 14 6 0.000000217 0.000001086 -0.000003132 15 6 0.000000370 -0.000001107 -0.000001827 16 6 0.000000223 -0.000001232 -0.000000401 17 6 -0.000000243 0.000001811 0.000000403 18 6 0.000000254 -0.000001035 -0.000001631 19 6 0.000000234 -0.000001048 -0.000000462 20 6 -0.000000284 0.000002066 0.000000282 21 6 -0.000000089 -0.000002378 0.000004197 22 6 0.000000583 -0.000002814 -0.000002069 23 6 -0.000000048 0.000000620 -0.000000128 24 6 0.000000135 -0.000000096 -0.000001306 25 6 -0.000000649 0.000000091 0.000005614 26 6 0.000000421 -0.000000922 -0.000001471 27 6 -0.000000098 0.000001739 -0.000000843 28 6 0.000000156 0.000000006 -0.000001304 29 6 -0.000000147 0.000002625 -0.000000325 30 6 -0.000000104 0.000001778 -0.000000641 31 6 -0.000000583 0.000002603 -0.000000154 32 1 0.000000463 -0.000001606 -0.000002306 33 1 0.000000024 -0.000001634 0.000001551 34 1 0.000000260 -0.000002862 0.000000982 35 1 0.000000024 0.000002231 -0.000002696 36 1 0.000000167 0.000001513 -0.000003176 37 1 0.000000407 0.000000723 -0.000004459 38 1 -0.000000405 0.000001606 0.000001926 39 1 -0.000000447 0.000002921 0.000000700 40 1 0.000000358 -0.000002173 -0.000000844 41 1 -0.000000493 0.000003340 0.000000578 42 1 0.000000008 -0.000003590 0.000003833 43 1 0.000000739 -0.000003786 -0.000002301 44 1 -0.000000877 0.000001057 0.000006639 45 1 0.000000498 -0.000002329 -0.000001919 46 1 -0.000000243 0.000002363 -0.000000575 47 1 0.000000200 -0.000000716 -0.000001337 48 1 -0.000000527 0.000004001 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000032 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 19 20 21 65 DE= -6.00D-11 DEPred=-6.26D-12 R= 9.59D+00 Trust test= 9.59D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00238 0.00278 0.00321 0.00523 Eigenvalues --- 0.00698 0.00965 0.01403 0.01427 0.01478 Eigenvalues --- 0.01743 0.01765 0.01916 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02122 0.02131 Eigenvalues --- 0.02133 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02403 Eigenvalues --- 0.02446 0.02617 0.02932 0.03764 0.04488 Eigenvalues --- 0.04784 0.04902 0.05331 0.05503 0.05591 Eigenvalues --- 0.05622 0.05815 0.05896 0.06536 0.07160 Eigenvalues --- 0.07964 0.08296 0.08390 0.09404 0.12544 Eigenvalues --- 0.14060 0.14843 0.15575 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16029 Eigenvalues --- 0.16048 0.16070 0.16127 0.16388 0.17104 Eigenvalues --- 0.17811 0.18860 0.19461 0.20112 0.21980 Eigenvalues --- 0.22443 0.22752 0.22975 0.23962 0.23987 Eigenvalues --- 0.24259 0.24360 0.24873 0.24924 0.24995 Eigenvalues --- 0.25101 0.25596 0.25781 0.26167 0.26400 Eigenvalues --- 0.27748 0.28324 0.28807 0.29071 0.30542 Eigenvalues --- 0.31246 0.31914 0.33323 0.34322 0.34436 Eigenvalues --- 0.34544 0.34673 0.34721 0.34846 0.35141 Eigenvalues --- 0.35362 0.35435 0.35463 0.35540 0.35632 Eigenvalues --- 0.35668 0.35698 0.35801 0.35963 0.36160 Eigenvalues --- 0.36314 0.40678 0.41116 0.41381 0.41658 Eigenvalues --- 0.42135 0.42801 0.43967 0.44294 0.45238 Eigenvalues --- 0.45664 0.46249 0.46309 0.46952 0.47124 Eigenvalues --- 0.47188 0.48164 0.48786 0.49610 0.50634 Eigenvalues --- 0.51289 0.53017 0.53697 0.55227 0.59540 Eigenvalues --- 0.62298 0.63527 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.44869082D-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: 0.42217 0.57783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 -0.00000 1.91837 A19 1.89482 0.00000 -0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88948 A36 1.97867 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=-5.081112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779801 2.571936 2 9 0 -3.577694 -1.139210 1.743113 3 9 0 -7.049517 -1.127861 -1.420464 4 8 0 -0.882469 0.274164 -1.279908 5 7 0 -2.122125 2.064591 0.712167 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770890 -0.407741 8 7 0 -3.447469 3.818505 0.734402 9 7 0 8.667867 0.997760 -1.656628 10 6 0 -1.573647 -0.217556 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443061 0.809675 1.014520 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546683 -0.933205 15 6 0 0.479825 -1.401655 0.870028 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547702 -0.259430 -1.777332 18 6 0 2.665980 -0.992367 1.062384 19 6 0 -5.327032 -1.140552 0.184222 20 6 0 -4.884654 -0.475830 -2.111448 21 6 0 -3.105023 2.705781 1.373430 22 6 0 2.426222 -1.373313 2.361539 23 6 0 -5.752033 -0.912988 -1.119044 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807669 -0.347714 26 6 0 5.140658 -0.577547 1.264736 27 6 0 4.032658 -0.150477 -0.843011 28 6 0 6.350614 -0.175561 0.717262 29 6 0 5.237880 0.253478 -1.401961 30 6 0 6.408406 0.244289 -0.624112 31 6 0 7.654304 0.659640 -1.193583 32 1 0 -1.532781 -2.017347 1.027974 33 1 0 -0.384595 1.023916 1.175026 34 1 0 -1.874206 0.421606 1.936217 35 1 0 -0.168683 -2.145070 -1.712381 36 1 0 -1.810727 -2.717975 -1.355548 37 1 0 -0.414593 -3.508373 -0.604826 38 1 0 -1.072616 1.231538 -1.347327 39 1 0 -2.850941 0.073849 -2.536593 40 1 0 -6.007275 -1.482877 0.954267 41 1 0 -5.250594 -0.311706 -3.118332 42 1 0 -3.526832 2.336755 2.297462 43 1 0 3.115725 -1.435887 3.190227 44 1 0 -2.626792 4.576577 -1.107819 45 1 0 5.120118 -0.901429 2.299384 46 1 0 3.127981 -0.143642 -1.438548 47 1 0 7.252032 -0.185670 1.319906 48 1 0 5.279127 0.576720 -2.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154510 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820516 7 N 6.013195 4.803950 6.617494 2.799070 1.362829 8 N 7.242633 5.060968 6.487274 4.816536 2.198464 9 N 9.384216 12.887150 15.862225 9.585115 11.098344 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742050 2.980883 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043820 3.891535 6.169416 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633310 25 C 7.157715 5.454377 6.714460 4.048715 2.101155 26 C 4.723088 8.749512 12.494539 6.593837 7.748176 27 C 4.999937 8.098338 11.140167 4.952744 6.723574 28 C 6.100935 10.027576 13.602951 7.517209 8.763881 29 C 6.319801 9.462844 12.364812 6.121601 7.868884 30 C 6.794755 10.355675 13.551113 7.320370 8.824346 31 C 8.222136 11.748099 14.813811 8.545908 10.059042 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336454 3.898425 7.469129 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961739 2.559143 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803857 4.596842 7.096078 3.870688 5.975622 38 H 5.272825 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952675 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236340 6.769727 44 H 8.089683 6.457728 7.224878 4.645755 3.142787 45 H 4.451946 8.718825 12.727472 7.086917 7.985399 46 H 4.934414 7.488671 10.224992 4.035274 6.088142 47 H 6.797116 10.879858 14.592178 8.552227 9.659598 48 H 7.142877 9.942616 12.487317 6.276478 8.179576 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975102 2.262440 0.000000 9 N 7.636467 10.689439 12.667083 0.000000 10 C 3.249780 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594039 2.448685 3.626179 10.459506 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370980 4.767717 12.973166 2.584762 17 C 5.536479 3.757089 4.790449 12.280685 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276495 3.879303 20 C 6.874015 4.792031 5.348428 13.639983 3.858983 21 C 6.070748 2.209495 1.328074 12.275973 3.633212 22 C 2.321374 6.534362 8.006421 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710866 4.165216 26 C 3.758695 7.884887 9.662424 4.843259 6.870383 27 C 2.843805 6.537196 8.613556 4.844128 5.649843 28 C 4.896248 8.738844 10.580893 3.518763 7.971274 29 C 4.232056 7.539692 9.628539 3.519036 6.942316 30 C 5.092854 8.590462 10.571606 2.595953 8.009674 31 C 6.490310 9.718256 11.702347 1.164493 9.328537 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966927 2.749237 4.169541 9.485042 2.168106 34 H 4.085547 3.319472 3.931722 11.152389 2.198918 35 H 2.834856 5.341112 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054955 11.121972 2.787628 37 H 3.281495 6.433136 8.042077 10.193262 3.518982 38 H 3.805200 1.944328 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007764 11.589257 2.725888 40 H 7.606464 6.136540 5.891146 15.110596 4.740157 41 H 7.619195 5.362977 5.929036 14.056131 4.728900 42 H 6.426028 3.239006 2.155235 12.889469 4.038667 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113769 2.106051 2.154522 11.860794 5.001758 45 H 4.121745 8.288065 9.906083 5.643002 7.159256 46 H 2.464422 5.816752 7.978525 5.660450 4.876574 47 H 5.861637 9.677376 11.439211 3.502120 8.946677 48 H 4.859213 7.683293 9.834446 3.502684 7.268856 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601773 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732930 8.383772 6.649094 4.749560 27 C 5.245067 5.861383 7.107409 5.410720 4.137943 28 C 7.392064 7.861324 9.489637 7.728581 5.999401 29 C 6.610319 7.126269 8.378309 6.688099 5.526346 30 C 7.576700 8.040541 9.494648 7.752525 6.331640 31 C 8.953647 9.362707 10.795381 9.062181 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903192 8.649379 6.958028 4.881148 46 H 4.593900 5.274540 6.268408 4.647404 3.731602 47 H 8.330742 8.757203 10.470486 8.704679 6.895202 48 H 7.070924 7.559801 8.627085 7.013300 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349223 6.861306 4.598459 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310735 9.222837 25 C 4.978012 4.408620 7.281918 5.662793 5.154010 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161642 7.638500 2.491409 9.467801 9.012948 28 C 10.367331 10.208168 3.789829 11.729568 11.589781 29 C 9.484160 8.808543 3.773566 10.773889 10.173542 30 C 10.516460 10.035324 4.287113 11.844479 11.413323 31 C 11.863791 11.254794 5.718557 13.177789 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018566 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663344 4.312750 5.510102 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831620 7.138585 4.449514 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868320 4.968228 7.983505 6.453390 5.624237 45 H 9.290558 9.600150 2.749769 10.661802 10.942213 46 H 7.405570 6.685276 2.681127 8.666860 8.047699 47 H 11.295336 11.235327 4.663577 12.666272 12.615765 48 H 9.823515 8.890803 4.640229 11.059252 10.223301 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838266 2.544370 9.852543 0.000000 25 C 2.099198 7.726608 5.714545 7.954384 0.000000 26 C 8.875996 3.033873 11.155521 1.407326 9.063121 27 C 8.001081 3.787494 9.818238 1.406719 7.761482 28 C 9.906652 4.420307 12.263356 2.432158 9.877615 29 C 9.128013 4.971499 11.055265 2.432744 8.693289 30 C 10.027683 5.233406 12.225405 2.812985 9.715032 31 C 11.248972 6.641132 13.498466 4.244445 10.784052 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678643 3.884425 34 H 2.655013 4.679349 5.114030 6.091565 4.152819 35 H 6.455624 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794531 4.341406 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725627 5.152480 5.656116 3.169620 39 H 4.720159 7.344005 3.376333 7.484914 4.333996 40 H 5.113084 8.550806 2.165304 10.020296 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014809 5.213911 8.232114 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542282 6.316849 8.513521 1.081194 45 H 9.028969 2.735619 11.396905 2.167918 9.443208 46 H 7.407885 4.055270 8.919003 2.150473 7.064204 47 H 10.753229 5.077789 13.250780 3.414148 10.783753 48 H 9.452053 5.912821 11.208971 3.415002 8.790982 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753360 4.996379 6.856482 6.232710 7.070331 34 H 7.117409 6.553047 8.336073 7.858337 8.671123 35 H 6.285655 4.731328 7.230723 5.922864 7.081769 36 H 7.731047 6.403116 8.795903 7.649481 8.767220 37 H 6.553306 5.577655 7.656604 6.836476 7.786922 38 H 6.978570 5.313015 7.832421 6.386075 7.580461 39 H 8.873560 7.092423 9.763114 8.169987 9.456327 40 H 11.188942 10.286192 12.429106 11.619822 12.634220 41 H 11.280961 9.559385 12.219589 10.643000 11.935767 42 H 9.202448 8.555395 10.313714 9.738889 10.565176 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619110 8.170889 10.320250 8.979353 10.031824 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388499 3.254110 0.000000 34 H 10.032188 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100883 2.477809 4.869334 4.902254 1.773625 38 H 8.746991 4.050810 2.622736 3.475658 3.514519 39 H 10.606931 4.337831 4.556490 4.591402 3.577350 40 H 13.994370 4.506905 6.160136 4.655485 6.452804 41 H 13.083752 5.824363 6.625312 6.122598 5.582450 42 H 11.832916 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470122 5.943555 44 H 11.002304 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939107 7.127613 6.753689 46 H 4.603572 5.596177 4.531242 6.060562 3.866353 47 H 2.682162 8.978485 7.733186 9.167161 8.252334 48 H 2.681942 8.070491 6.731997 8.385320 6.132773 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946891 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824790 5.582183 6.726571 8.406953 9.393128 44 H 7.344238 8.397217 3.696229 4.729292 7.238567 45 H 8.043319 6.772268 7.496533 9.374199 11.223471 46 H 5.570002 4.956444 4.420911 6.082804 9.537925 47 H 9.782854 8.574502 8.855641 10.817115 13.327628 48 H 7.892350 7.242991 6.477609 8.146222 11.963324 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359456 0.000000 45 H 11.715421 9.233394 2.257618 10.081279 0.000000 46 H 8.546955 8.024753 4.805789 7.450319 4.302904 47 H 13.267611 11.113152 4.708522 11.232275 2.452906 48 H 10.589119 10.151435 6.355256 8.959209 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347334875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3049 2017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2441 769. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000675 -0.000003314 -0.000002371 2 9 0.000000453 -0.000002864 -0.000000778 3 9 -0.000000070 0.000000824 -0.000000196 4 8 -0.000000259 0.000001546 0.000000626 5 7 -0.000000219 -0.000001286 0.000003249 6 7 0.000000190 -0.000000107 -0.000001484 7 7 -0.000000463 0.000000296 0.000004027 8 7 -0.000000426 -0.000001556 0.000005776 9 7 -0.000000430 0.000003465 0.000000003 10 6 0.000000012 -0.000000062 0.000000088 11 6 0.000000270 -0.000000497 -0.000001807 12 6 0.000000058 -0.000001614 0.000001441 13 6 -0.000000013 0.000000176 0.000000017 14 6 0.000000209 0.000001096 -0.000003114 15 6 0.000000328 -0.000001104 -0.000001809 16 6 0.000000179 -0.000001231 -0.000000416 17 6 -0.000000287 0.000001815 0.000000347 18 6 0.000000333 -0.000001028 -0.000001637 19 6 0.000000181 -0.000001050 -0.000000511 20 6 -0.000000298 0.000002057 0.000000318 21 6 -0.000000237 -0.000002239 0.000004244 22 6 0.000000584 -0.000002790 -0.000002112 23 6 -0.000000058 0.000000618 -0.000000135 24 6 0.000000164 -0.000000093 -0.000001296 25 6 -0.000000645 0.000000054 0.000005633 26 6 0.000000261 -0.000000940 -0.000001502 27 6 -0.000000140 0.000001691 -0.000000726 28 6 0.000000117 -0.000000050 -0.000001123 29 6 -0.000000322 0.000002614 -0.000000424 30 6 -0.000000141 0.000001761 -0.000000630 31 6 -0.000000279 0.000002706 -0.000000288 32 1 0.000000456 -0.000001608 -0.000002299 33 1 0.000000037 -0.000001629 0.000001547 34 1 0.000000242 -0.000002866 0.000001003 35 1 0.000000023 0.000002231 -0.000002697 36 1 0.000000162 0.000001511 -0.000003182 37 1 0.000000406 0.000000725 -0.000004462 38 1 -0.000000423 0.000001615 0.000001943 39 1 -0.000000442 0.000002926 0.000000699 40 1 0.000000370 -0.000002173 -0.000000843 41 1 -0.000000482 0.000003342 0.000000588 42 1 0.000000034 -0.000003589 0.000003798 43 1 0.000000732 -0.000003789 -0.000002301 44 1 -0.000000870 0.000001055 0.000006637 45 1 0.000000507 -0.000002304 -0.000001931 46 1 -0.000000222 0.000002351 -0.000000587 47 1 0.000000244 -0.000000691 -0.000001325 48 1 -0.000000500 0.000003994 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000010 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 19 20 21 66 DE= 2.73D-12 DEPred=-5.08D-12 R=-5.37D-01 Trust test=-5.37D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00239 0.00295 0.00337 0.00527 Eigenvalues --- 0.00698 0.00964 0.01405 0.01423 0.01476 Eigenvalues --- 0.01743 0.01756 0.01915 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02122 0.02131 Eigenvalues --- 0.02133 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02405 Eigenvalues --- 0.02446 0.02618 0.02931 0.03760 0.04581 Eigenvalues --- 0.04793 0.04920 0.05332 0.05505 0.05621 Eigenvalues --- 0.05622 0.05828 0.05878 0.06543 0.07163 Eigenvalues --- 0.07922 0.08302 0.08391 0.09403 0.12586 Eigenvalues --- 0.14100 0.14928 0.15652 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16047 0.16074 0.16128 0.16416 0.17108 Eigenvalues --- 0.17800 0.18870 0.19528 0.20141 0.21985 Eigenvalues --- 0.22443 0.22760 0.23043 0.23987 0.24017 Eigenvalues --- 0.24255 0.24361 0.24873 0.24947 0.25001 Eigenvalues --- 0.25098 0.25603 0.25783 0.26176 0.26412 Eigenvalues --- 0.27751 0.28314 0.28866 0.29097 0.30658 Eigenvalues --- 0.31327 0.31868 0.32967 0.34327 0.34434 Eigenvalues --- 0.34544 0.34658 0.34725 0.34851 0.35139 Eigenvalues --- 0.35365 0.35435 0.35463 0.35539 0.35633 Eigenvalues --- 0.35669 0.35702 0.35783 0.35965 0.36148 Eigenvalues --- 0.36231 0.40715 0.41156 0.41417 0.41624 Eigenvalues --- 0.42125 0.42809 0.43954 0.44344 0.45233 Eigenvalues --- 0.45675 0.46267 0.46337 0.46940 0.47126 Eigenvalues --- 0.47194 0.48163 0.48765 0.49633 0.50820 Eigenvalues --- 0.51308 0.53094 0.53710 0.55237 0.59550 Eigenvalues --- 0.62054 0.63587 1.25629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.33256150D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85428 0.14572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 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 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.706262D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779800 2.571936 2 9 0 -3.577694 -1.139211 1.743112 3 9 0 -7.049517 -1.127861 -1.420465 4 8 0 -0.882469 0.274165 -1.279908 5 7 0 -2.122126 2.064591 0.712168 6 7 0 1.551501 -1.020740 0.240376 7 7 0 -1.799246 2.770891 -0.407740 8 7 0 -3.447471 3.818504 0.734404 9 7 0 8.667868 0.997757 -1.656628 10 6 0 -1.573647 -0.217556 -0.146181 11 6 0 -0.893206 -1.575610 0.259521 12 6 0 -1.443061 0.809676 1.014521 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546682 -0.933205 15 6 0 0.479825 -1.401655 0.870028 16 6 0 -3.987531 -0.910857 0.464960 17 6 0 -3.547702 -0.259429 -1.777332 18 6 0 2.665981 -0.992366 1.062384 19 6 0 -5.327032 -1.140553 0.184221 20 6 0 -4.884654 -0.475830 -2.111449 21 6 0 -3.105024 2.705780 1.373431 22 6 0 2.426222 -1.373312 2.361539 23 6 0 -5.752033 -0.912988 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625299 3.807669 -0.347712 26 6 0 5.140658 -0.577544 1.264737 27 6 0 4.032659 -0.150480 -0.843012 28 6 0 6.350614 -0.175560 0.717263 29 6 0 5.237882 0.253474 -1.401962 30 6 0 6.408406 0.244287 -0.624112 31 6 0 7.654305 0.659638 -1.193583 32 1 0 -1.532780 -2.017346 1.027973 33 1 0 -0.384596 1.023917 1.175027 34 1 0 -1.874206 0.421605 1.936217 35 1 0 -0.168682 -2.145068 -1.712382 36 1 0 -1.810727 -2.717975 -1.355548 37 1 0 -0.414592 -3.508372 -0.604827 38 1 0 -1.072617 1.231540 -1.347326 39 1 0 -2.850941 0.073850 -2.536592 40 1 0 -6.007275 -1.482879 0.954266 41 1 0 -5.250594 -0.311706 -3.118333 42 1 0 -3.526833 2.336753 2.297463 43 1 0 3.115725 -1.435885 3.190227 44 1 0 -2.626794 4.576578 -1.107817 45 1 0 5.120117 -0.901424 2.299385 46 1 0 3.127982 -0.143647 -1.438549 47 1 0 7.252032 -0.185666 1.319907 48 1 0 5.279129 0.576714 -2.436353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154509 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013195 4.803950 6.617494 2.799070 1.362829 8 N 7.242632 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887150 15.862226 9.585115 11.098346 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742049 2.980883 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043819 3.891535 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228122 6.633311 25 C 7.157714 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494539 6.593837 7.748176 27 C 4.999937 8.098339 11.140168 4.952745 6.723578 28 C 6.100935 10.027576 13.602951 7.517209 8.763882 29 C 6.319801 9.462845 12.364812 6.121603 7.868888 30 C 6.794755 10.355676 13.551113 7.320371 8.824349 31 C 8.222136 11.748099 14.813811 8.545909 10.059045 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336453 3.898425 7.469129 2.614710 2.077559 34 H 3.494498 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961739 2.559143 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803858 4.596841 7.096078 3.870688 5.975622 38 H 5.272825 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952674 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236340 6.769726 44 H 8.089683 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718824 12.727472 7.086916 7.985398 46 H 4.934414 7.488672 10.224993 4.035276 6.088147 47 H 6.797116 10.879858 14.592178 8.552227 9.659598 48 H 7.142877 9.942618 12.487318 6.276480 8.179581 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636467 10.689443 12.667086 0.000000 10 C 3.249781 3.008342 4.536124 10.423390 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459508 1.555469 13 C 4.698921 3.474842 4.471523 11.875764 1.542525 14 C 3.052686 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973167 2.584762 17 C 5.536479 3.757089 4.790449 12.280685 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276495 3.879303 20 C 6.874015 4.792031 5.348427 13.639984 3.858983 21 C 6.070749 2.209495 1.328074 12.275976 3.633212 22 C 2.321374 6.534362 8.006421 7.792675 4.860388 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721047 8.614853 5.408938 5.583197 25 C 6.411320 1.326980 1.359066 11.710870 4.165216 26 C 3.758695 7.884888 9.662425 4.843259 6.870383 27 C 2.843805 6.537199 8.613560 4.844128 5.649844 28 C 4.896248 8.738845 10.580894 3.518763 7.971274 29 C 4.232056 7.539697 9.628543 3.519036 6.942318 30 C 5.092854 8.590465 10.571609 2.595953 8.009675 31 C 6.490311 9.718259 11.702350 1.164493 9.328538 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966928 2.749237 4.169541 9.485044 2.168106 34 H 4.085548 3.319472 3.931722 11.152390 2.198918 35 H 2.834855 5.341112 7.231971 9.378970 2.853457 36 H 4.090495 5.570109 7.054955 11.121972 2.787628 37 H 3.281494 6.433136 8.042077 10.193261 3.518982 38 H 3.805201 1.944328 4.082391 9.748198 1.947732 39 H 5.318944 3.593342 5.007764 11.589258 2.725888 40 H 7.606464 6.136540 5.891145 15.110597 4.740157 41 H 7.619195 5.362977 5.929036 14.056132 4.728900 42 H 6.426028 3.239006 2.155235 12.889472 4.038667 43 H 3.364635 7.402653 8.758722 7.761502 5.882699 44 H 7.113770 2.106051 2.154522 11.860798 5.001758 45 H 4.121745 8.288063 9.906081 5.643002 7.159255 46 H 2.464422 5.816757 7.978530 5.660450 4.876576 47 H 5.861637 9.677376 11.439211 3.502120 8.946677 48 H 4.859213 7.683298 9.834453 3.502684 7.268858 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601774 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732930 8.383772 6.649094 4.749560 27 C 5.245067 5.861385 7.107410 5.410719 4.137943 28 C 7.392064 7.861325 9.489637 7.728581 5.999401 29 C 6.610319 7.126272 8.378310 6.688098 5.526346 30 C 7.576700 8.040543 9.494649 7.752524 6.331640 31 C 8.953647 9.362709 10.795382 9.062181 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903191 8.649378 6.958028 4.881148 46 H 4.593900 5.274544 6.268409 4.647402 3.731602 47 H 8.330742 8.757203 10.470486 8.704680 6.895202 48 H 7.070924 7.559805 8.627086 7.013299 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861307 4.598458 5.043224 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310735 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161642 7.638501 2.491409 9.467802 9.012949 28 C 10.367332 10.208168 3.789829 11.729568 11.589781 29 C 9.484160 8.808544 3.773566 10.773889 10.173543 30 C 10.516461 10.035325 4.287113 11.844480 11.413323 31 C 11.863792 11.254795 5.718557 13.177790 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663344 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831620 7.138585 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290557 9.600149 2.749769 10.661802 10.942213 46 H 7.405571 6.685278 2.681126 8.666861 8.047700 47 H 11.295336 11.235327 4.663577 12.666272 12.615765 48 H 9.823516 8.890804 4.640229 11.059253 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838268 2.544370 9.852543 0.000000 25 C 2.099198 7.726607 5.714545 7.954386 0.000000 26 C 8.875996 3.033873 11.155521 1.407326 9.063122 27 C 8.001085 3.787494 9.818238 1.406719 7.761486 28 C 9.906653 4.420307 12.263356 2.432158 9.877616 29 C 9.128017 4.971499 11.055266 2.432744 8.693293 30 C 10.027686 5.233406 12.225405 2.812985 9.715036 31 C 11.248975 6.641132 13.498467 4.244445 10.784056 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880104 6.150101 4.678645 3.884426 34 H 2.655013 4.679349 5.114030 6.091566 4.152819 35 H 6.455624 4.891418 5.748380 4.940920 6.582733 36 H 6.208031 5.794531 4.341406 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383770 7.647077 38 H 3.702241 5.725627 5.152480 5.656117 3.169620 39 H 4.720159 7.344005 3.376333 7.484914 4.333996 40 H 5.113084 8.550806 2.165304 10.020296 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014809 5.213910 8.232115 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542282 6.316849 8.513523 1.081194 45 H 9.028968 2.735619 11.396905 2.167918 9.443206 46 H 7.407890 4.055270 8.919004 2.150473 7.064210 47 H 10.753229 5.077789 13.250780 3.414148 10.783753 48 H 9.452059 5.912821 11.208972 3.415002 8.790988 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753360 4.996382 6.856482 6.232713 7.070333 34 H 7.117408 6.553049 8.336074 7.858340 8.671124 35 H 6.285655 4.731327 7.230724 5.922862 7.081769 36 H 7.731047 6.403115 8.795903 7.649480 8.767220 37 H 6.553306 5.577653 7.656604 6.836474 7.786921 38 H 6.978570 5.313017 7.832421 6.386078 7.580463 39 H 8.873560 7.092424 9.763114 8.169988 9.456328 40 H 11.188942 10.286193 12.429106 11.619823 12.634220 41 H 11.280961 9.559386 12.219589 10.643001 11.935768 42 H 9.202448 8.555398 10.313715 9.738892 10.565179 43 H 2.923117 4.331288 4.262450 5.333450 5.311678 44 H 9.619111 8.170894 10.320251 8.979358 10.031827 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388501 3.254110 0.000000 34 H 10.032190 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100882 2.477809 4.869335 4.902254 1.773625 38 H 8.746992 4.050809 2.622736 3.475658 3.514519 39 H 10.606932 4.337831 4.556490 4.591402 3.577350 40 H 13.994371 4.506905 6.160136 4.655485 6.452803 41 H 13.083753 5.824363 6.625312 6.122598 5.582449 42 H 11.832919 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470121 5.943555 44 H 11.002308 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939106 7.127612 6.753689 46 H 4.603572 5.596176 4.531246 6.060565 3.866351 47 H 2.682162 8.978485 7.733186 9.167161 8.252335 48 H 2.681942 8.070490 6.732001 8.385323 6.132771 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380117 4.748301 43 H 6.824790 5.582184 6.726571 8.406953 9.393128 44 H 7.344238 8.397217 3.696229 4.729292 7.238567 45 H 8.043320 6.772269 7.496532 9.374198 11.223470 46 H 5.570000 4.956441 4.420915 6.082805 9.537926 47 H 9.782854 8.574503 8.855641 10.817115 13.327628 48 H 7.892349 7.242988 6.477612 8.146224 11.963325 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538358 7.691125 0.000000 44 H 5.901001 4.174065 9.359456 0.000000 45 H 11.715420 9.233392 2.257617 10.081277 0.000000 46 H 8.546956 8.024758 4.805789 7.450325 4.302904 47 H 13.267611 11.113152 4.708522 11.232275 2.452906 48 H 10.589120 10.151440 6.355256 8.959216 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346969818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000691 -0.000003338 -0.000002349 2 9 0.000000430 -0.000002843 -0.000000840 3 9 -0.000000125 0.000000825 -0.000000206 4 8 -0.000000273 0.000001550 0.000000636 5 7 -0.000000150 -0.000001283 0.000003151 6 7 0.000000168 -0.000000083 -0.000001479 7 7 -0.000000566 0.000000147 0.000004253 8 7 -0.000000478 -0.000001360 0.000005689 9 7 -0.000000484 0.000003475 0.000000027 10 6 -0.000000037 -0.000000044 0.000000129 11 6 0.000000242 -0.000000481 -0.000001811 12 6 -0.000000009 -0.000001490 0.000001434 13 6 -0.000000074 0.000000140 0.000000008 14 6 0.000000207 0.000001086 -0.000003122 15 6 0.000000387 -0.000001100 -0.000001839 16 6 0.000000251 -0.000001218 -0.000000425 17 6 -0.000000217 0.000001801 0.000000427 18 6 0.000000248 -0.000001053 -0.000001636 19 6 0.000000223 -0.000001037 -0.000000464 20 6 -0.000000279 0.000002064 0.000000273 21 6 -0.000000053 -0.000002433 0.000004210 22 6 0.000000590 -0.000002804 -0.000002095 23 6 -0.000000060 0.000000610 -0.000000114 24 6 0.000000126 -0.000000103 -0.000001297 25 6 -0.000000633 0.000000078 0.000005591 26 6 0.000000362 -0.000000977 -0.000001491 27 6 -0.000000133 0.000001748 -0.000000786 28 6 0.000000154 -0.000000054 -0.000001199 29 6 -0.000000279 0.000002665 -0.000000390 30 6 -0.000000207 0.000001741 -0.000000575 31 6 -0.000000219 0.000002711 -0.000000317 32 1 0.000000463 -0.000001607 -0.000002301 33 1 0.000000023 -0.000001647 0.000001547 34 1 0.000000261 -0.000002861 0.000000984 35 1 0.000000025 0.000002228 -0.000002697 36 1 0.000000167 0.000001514 -0.000003179 37 1 0.000000407 0.000000721 -0.000004460 38 1 -0.000000406 0.000001605 0.000001922 39 1 -0.000000451 0.000002917 0.000000693 40 1 0.000000358 -0.000002168 -0.000000842 41 1 -0.000000492 0.000003339 0.000000576 42 1 0.000000001 -0.000003586 0.000003848 43 1 0.000000734 -0.000003791 -0.000002298 44 1 -0.000000876 0.000001066 0.000006633 45 1 0.000000505 -0.000002347 -0.000001923 46 1 -0.000000240 0.000002374 -0.000000575 47 1 0.000000230 -0.000000721 -0.000001342 48 1 -0.000000510 0.000004024 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001811 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 0.000000057 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 19 20 21 67 Trust test= 0.00D+00 RLast= 4.54D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00242 0.00296 0.00375 0.00522 Eigenvalues --- 0.00697 0.00964 0.01401 0.01435 0.01486 Eigenvalues --- 0.01738 0.01763 0.01912 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02135 0.02146 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02404 Eigenvalues --- 0.02446 0.02615 0.02936 0.03763 0.04356 Eigenvalues --- 0.04742 0.04883 0.05324 0.05501 0.05564 Eigenvalues --- 0.05621 0.05807 0.05929 0.06537 0.07162 Eigenvalues --- 0.07949 0.08288 0.08387 0.09402 0.12509 Eigenvalues --- 0.13925 0.14748 0.15476 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16028 Eigenvalues --- 0.16048 0.16071 0.16126 0.16373 0.17080 Eigenvalues --- 0.17804 0.18815 0.19380 0.20124 0.21966 Eigenvalues --- 0.22441 0.22745 0.22909 0.23932 0.23973 Eigenvalues --- 0.24232 0.24360 0.24876 0.24895 0.24993 Eigenvalues --- 0.25097 0.25601 0.25782 0.26161 0.26385 Eigenvalues --- 0.27709 0.28314 0.28771 0.29092 0.30350 Eigenvalues --- 0.31055 0.31891 0.33145 0.34314 0.34435 Eigenvalues --- 0.34544 0.34664 0.34717 0.34840 0.35140 Eigenvalues --- 0.35328 0.35435 0.35462 0.35540 0.35629 Eigenvalues --- 0.35667 0.35691 0.35789 0.35957 0.36149 Eigenvalues --- 0.36246 0.40637 0.41113 0.41278 0.41616 Eigenvalues --- 0.42135 0.42795 0.43962 0.44180 0.45230 Eigenvalues --- 0.45660 0.46220 0.46293 0.46935 0.47124 Eigenvalues --- 0.47172 0.48162 0.48733 0.49575 0.50528 Eigenvalues --- 0.51285 0.52959 0.53667 0.55248 0.59475 Eigenvalues --- 0.62113 0.63446 1.25484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.39626778D-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: 0.05799 0.94201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 0.00000 2.65590 R50 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3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.450548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779801 2.571936 2 9 0 -3.577694 -1.139210 1.743113 3 9 0 -7.049517 -1.127860 -1.420464 4 8 0 -0.882469 0.274164 -1.279908 5 7 0 -2.122125 2.064591 0.712167 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770890 -0.407741 8 7 0 -3.447469 3.818504 0.734402 9 7 0 8.667867 0.997760 -1.656627 10 6 0 -1.573647 -0.217556 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443061 0.809675 1.014520 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546683 -0.933205 15 6 0 0.479825 -1.401655 0.870028 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547702 -0.259430 -1.777332 18 6 0 2.665980 -0.992367 1.062384 19 6 0 -5.327032 -1.140552 0.184222 20 6 0 -4.884654 -0.475830 -2.111448 21 6 0 -3.105023 2.705781 1.373430 22 6 0 2.426222 -1.373313 2.361539 23 6 0 -5.752033 -0.912988 -1.119044 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807669 -0.347714 26 6 0 5.140658 -0.577547 1.264737 27 6 0 4.032658 -0.150477 -0.843011 28 6 0 6.350614 -0.175561 0.717263 29 6 0 5.237881 0.253477 -1.401961 30 6 0 6.408406 0.244289 -0.624112 31 6 0 7.654304 0.659640 -1.193583 32 1 0 -1.532781 -2.017347 1.027973 33 1 0 -0.384595 1.023916 1.175026 34 1 0 -1.874206 0.421606 1.936216 35 1 0 -0.168683 -2.145070 -1.712381 36 1 0 -1.810727 -2.717975 -1.355548 37 1 0 -0.414593 -3.508373 -0.604826 38 1 0 -1.072617 1.231538 -1.347327 39 1 0 -2.850941 0.073848 -2.536593 40 1 0 -6.007275 -1.482877 0.954267 41 1 0 -5.250594 -0.311706 -3.118332 42 1 0 -3.526832 2.336755 2.297462 43 1 0 3.115725 -1.435887 3.190227 44 1 0 -2.626792 4.576577 -1.107819 45 1 0 5.120117 -0.901428 2.299384 46 1 0 3.127981 -0.143642 -1.438548 47 1 0 7.252032 -0.185669 1.319906 48 1 0 5.279128 0.576719 -2.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154510 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820516 7 N 6.013196 4.803950 6.617494 2.799070 1.362829 8 N 7.242633 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887150 15.862225 9.585115 11.098344 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742050 2.980882 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043820 3.891535 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633310 25 C 7.157715 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494539 6.593837 7.748176 27 C 4.999937 8.098338 11.140168 4.952744 6.723575 28 C 6.100935 10.027576 13.602951 7.517209 8.763881 29 C 6.319801 9.462844 12.364812 6.121601 7.868885 30 C 6.794755 10.355675 13.551113 7.320370 8.824346 31 C 8.222136 11.748098 14.813811 8.545908 10.059042 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336454 3.898425 7.469129 2.614710 2.077559 34 H 3.494499 2.318471 6.360188 3.368789 2.063774 35 H 4.399894 4.957171 6.961739 2.559143 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803857 4.596842 7.096078 3.870688 5.975622 38 H 5.272825 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952674 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236340 6.769727 44 H 8.089684 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718824 12.727472 7.086917 7.985399 46 H 4.934414 7.488671 10.224993 4.035274 6.088142 47 H 6.797116 10.879858 14.592178 8.552227 9.659598 48 H 7.142877 9.942616 12.487318 6.276478 8.179576 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975102 2.262440 0.000000 9 N 7.636467 10.689440 12.667083 0.000000 10 C 3.249780 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594039 2.448685 3.626179 10.459506 1.555469 13 C 4.698921 3.474842 4.471523 11.875764 1.542525 14 C 3.052687 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973166 2.584762 17 C 5.536479 3.757089 4.790449 12.280685 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276495 3.879303 20 C 6.874015 4.792031 5.348427 13.639984 3.858983 21 C 6.070748 2.209495 1.328074 12.275973 3.633212 22 C 2.321374 6.534363 8.006421 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721046 8.614852 5.408938 5.583196 25 C 6.411320 1.326980 1.359066 11.710866 4.165216 26 C 3.758695 7.884888 9.662425 4.843259 6.870383 27 C 2.843805 6.537196 8.613556 4.844129 5.649843 28 C 4.896248 8.738845 10.580893 3.518764 7.971274 29 C 4.232056 7.539693 9.628539 3.519036 6.942316 30 C 5.092854 8.590463 10.571606 2.595953 8.009674 31 C 6.490311 9.718256 11.702347 1.164493 9.328537 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966927 2.749237 4.169541 9.485042 2.168106 34 H 4.085547 3.319472 3.931722 11.152388 2.198918 35 H 2.834856 5.341112 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054955 11.121972 2.787628 37 H 3.281495 6.433136 8.042077 10.193262 3.518982 38 H 3.805200 1.944328 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007764 11.589257 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619195 5.362977 5.929036 14.056132 4.728900 42 H 6.426027 3.239006 2.155235 12.889468 4.038667 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113770 2.106051 2.154522 11.860794 5.001758 45 H 4.121745 8.288065 9.906083 5.643002 7.159256 46 H 2.464422 5.816752 7.978525 5.660450 4.876574 47 H 5.861637 9.677376 11.439211 3.502120 8.946677 48 H 4.859213 7.683293 9.834447 3.502684 7.268856 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601773 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732930 8.383772 6.649094 4.749560 27 C 5.245067 5.861383 7.107409 5.410720 4.137943 28 C 7.392064 7.861324 9.489637 7.728581 5.999401 29 C 6.610319 7.126269 8.378309 6.688099 5.526346 30 C 7.576700 8.040541 9.494648 7.752525 6.331640 31 C 8.953647 9.362707 10.795381 9.062181 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903192 8.649379 6.958028 4.881148 46 H 4.593900 5.274540 6.268408 4.647404 3.731602 47 H 8.330742 8.757203 10.470486 8.704679 6.895202 48 H 7.070924 7.559801 8.627085 7.013300 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310735 9.222837 25 C 4.978012 4.408620 7.281919 5.662793 5.154010 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161642 7.638500 2.491409 9.467801 9.012949 28 C 10.367331 10.208169 3.789829 11.729568 11.589781 29 C 9.484160 8.808544 3.773565 10.773889 10.173543 30 C 10.516460 10.035324 4.287113 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018566 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663344 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831620 7.138584 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290557 9.600150 2.749769 10.661802 10.942213 46 H 7.405570 6.685277 2.681126 8.666860 8.047699 47 H 11.295335 11.235328 4.663577 12.666272 12.615765 48 H 9.823515 8.890803 4.640229 11.059252 10.223301 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838266 2.544370 9.852543 0.000000 25 C 2.099198 7.726608 5.714545 7.954385 0.000000 26 C 8.875996 3.033873 11.155521 1.407326 9.063122 27 C 8.001082 3.787493 9.818238 1.406719 7.761482 28 C 9.906652 4.420307 12.263356 2.432158 9.877615 29 C 9.128013 4.971499 11.055265 2.432744 8.693289 30 C 10.027684 5.233406 12.225405 2.812985 9.715033 31 C 11.248972 6.641132 13.498467 4.244445 10.784052 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678643 3.884425 34 H 2.655013 4.679349 5.114030 6.091565 4.152819 35 H 6.455624 4.891417 5.748381 4.940920 6.582732 36 H 6.208031 5.794531 4.341406 6.430614 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725627 5.152480 5.656117 3.169620 39 H 4.720159 7.344005 3.376333 7.484914 4.333996 40 H 5.113084 8.550806 2.165304 10.020296 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014809 5.213910 8.232114 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542282 6.316849 8.513522 1.081194 45 H 9.028969 2.735619 11.396905 2.167918 9.443208 46 H 7.407885 4.055270 8.919004 2.150473 7.064204 47 H 10.753229 5.077789 13.250780 3.414148 10.783754 48 H 9.452054 5.912821 11.208971 3.415002 8.790983 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753360 4.996379 6.856482 6.232710 7.070331 34 H 7.117408 6.553047 8.336073 7.858337 8.671123 35 H 6.285655 4.731328 7.230724 5.922864 7.081769 36 H 7.731047 6.403116 8.795903 7.649481 8.767220 37 H 6.553306 5.577655 7.656604 6.836476 7.786922 38 H 6.978570 5.313015 7.832421 6.386076 7.580462 39 H 8.873560 7.092424 9.763114 8.169987 9.456328 40 H 11.188942 10.286192 12.429106 11.619822 12.634220 41 H 11.280961 9.559386 12.219589 10.643001 11.935768 42 H 9.202448 8.555395 10.313714 9.738889 10.565176 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619111 8.170890 10.320250 8.979354 10.031824 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388499 3.254110 0.000000 34 H 10.032188 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100883 2.477809 4.869334 4.902254 1.773625 38 H 8.746991 4.050809 2.622736 3.475657 3.514519 39 H 10.606932 4.337831 4.556490 4.591402 3.577350 40 H 13.994370 4.506905 6.160136 4.655485 6.452804 41 H 13.083753 5.824362 6.625312 6.122598 5.582450 42 H 11.832916 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470121 5.943555 44 H 11.002304 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939107 7.127613 6.753689 46 H 4.603572 5.596176 4.531242 6.060561 3.866353 47 H 2.682163 8.978485 7.733186 9.167161 8.252334 48 H 2.681942 8.070491 6.731997 8.385320 6.132773 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946891 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824790 5.582184 6.726571 8.406954 9.393128 44 H 7.344238 8.397217 3.696229 4.729292 7.238567 45 H 8.043319 6.772268 7.496533 9.374199 11.223470 46 H 5.570002 4.956444 4.420912 6.082804 9.537925 47 H 9.782854 8.574503 8.855641 10.817116 13.327628 48 H 7.892350 7.242991 6.477609 8.146223 11.963324 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359457 0.000000 45 H 11.715421 9.233394 2.257617 10.081279 0.000000 46 H 8.546955 8.024753 4.805789 7.450320 4.302904 47 H 13.267611 11.113152 4.708522 11.232275 2.452906 48 H 10.589119 10.151435 6.355256 8.959209 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347301466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000672 -0.000003301 -0.000002380 2 9 0.000000460 -0.000002877 -0.000000742 3 9 -0.000000033 0.000000823 -0.000000192 4 8 -0.000000250 0.000001534 0.000000630 5 7 -0.000000239 -0.000001339 0.000003337 6 7 0.000000187 -0.000000128 -0.000001499 7 7 -0.000000398 0.000000410 0.000003893 8 7 -0.000000382 -0.000001671 0.000005800 9 7 -0.000000379 0.000003442 -0.000000026 10 6 0.000000041 -0.000000072 0.000000070 11 6 0.000000293 -0.000000508 -0.000001816 12 6 0.000000099 -0.000001694 0.000001446 13 6 0.000000031 0.000000196 0.000000031 14 6 0.000000213 0.000001111 -0.000003115 15 6 0.000000292 -0.000001104 -0.000001794 16 6 0.000000131 -0.000001241 -0.000000405 17 6 -0.000000336 0.000001831 0.000000290 18 6 0.000000376 -0.000001017 -0.000001636 19 6 0.000000155 -0.000001062 -0.000000548 20 6 -0.000000307 0.000002054 0.000000346 21 6 -0.000000363 -0.000002092 0.000004236 22 6 0.000000577 -0.000002780 -0.000002110 23 6 -0.000000062 0.000000618 -0.000000143 24 6 0.000000180 -0.000000078 -0.000001293 25 6 -0.000000677 0.000000051 0.000005682 26 6 0.000000214 -0.000000898 -0.000001509 27 6 -0.000000125 0.000001650 -0.000000704 28 6 0.000000114 -0.000000009 -0.000001137 29 6 -0.000000286 0.000002576 -0.000000429 30 6 -0.000000095 0.000001778 -0.000000658 31 6 -0.000000412 0.000002687 -0.000000223 32 1 0.000000452 -0.000001610 -0.000002295 33 1 0.000000046 -0.000001617 0.000001548 34 1 0.000000232 -0.000002865 0.000001007 35 1 0.000000017 0.000002230 -0.000002693 36 1 0.000000161 0.000001510 -0.000003182 37 1 0.000000408 0.000000725 -0.000004463 38 1 -0.000000433 0.000001626 0.000001951 39 1 -0.000000432 0.000002935 0.000000702 40 1 0.000000377 -0.000002178 -0.000000844 41 1 -0.000000475 0.000003345 0.000000594 42 1 0.000000053 -0.000003603 0.000003781 43 1 0.000000731 -0.000003789 -0.000002299 44 1 -0.000000863 0.000001047 0.000006638 45 1 0.000000508 -0.000002285 -0.000001927 46 1 -0.000000219 0.000002340 -0.000000598 47 1 0.000000241 -0.000000680 -0.000001323 48 1 -0.000000495 0.000003974 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 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 19 20 21 68 DE= -1.59D-11 DEPred=-2.45D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 4.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00025 0.00238 0.00297 0.00363 0.00532 Eigenvalues --- 0.00702 0.00964 0.01400 0.01418 0.01471 Eigenvalues --- 0.01735 0.01750 0.01922 0.02004 0.02018 Eigenvalues --- 0.02081 0.02087 0.02104 0.02122 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02406 Eigenvalues --- 0.02445 0.02617 0.02929 0.03759 0.04737 Eigenvalues --- 0.04832 0.04969 0.05348 0.05507 0.05624 Eigenvalues --- 0.05701 0.05833 0.05885 0.06558 0.07174 Eigenvalues --- 0.07939 0.08310 0.08396 0.09408 0.12601 Eigenvalues --- 0.14299 0.14971 0.15775 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16008 0.16028 Eigenvalues --- 0.16050 0.16081 0.16131 0.16466 0.17115 Eigenvalues --- 0.17779 0.18854 0.19703 0.20238 0.22001 Eigenvalues --- 0.22432 0.22765 0.23119 0.24003 0.24070 Eigenvalues --- 0.24232 0.24368 0.24872 0.24979 0.25037 Eigenvalues --- 0.25105 0.25602 0.25785 0.26195 0.26434 Eigenvalues --- 0.27721 0.28347 0.28970 0.29133 0.30776 Eigenvalues --- 0.31641 0.31917 0.32950 0.34353 0.34439 Eigenvalues --- 0.34545 0.34652 0.34735 0.34882 0.35144 Eigenvalues --- 0.35398 0.35436 0.35465 0.35540 0.35637 Eigenvalues --- 0.35671 0.35720 0.35779 0.35975 0.36151 Eigenvalues --- 0.36242 0.40816 0.41174 0.41493 0.41767 Eigenvalues --- 0.42137 0.42830 0.43953 0.44641 0.45261 Eigenvalues --- 0.45668 0.46271 0.46417 0.46956 0.47129 Eigenvalues --- 0.47238 0.48147 0.48834 0.49699 0.51222 Eigenvalues --- 0.51378 0.53376 0.53787 0.55267 0.59876 Eigenvalues --- 0.61884 0.63839 1.25827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.69724319D-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: 0.55319 0.44681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 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0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.260621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779796 2.571938 2 9 0 -3.577696 -1.139213 1.743111 3 9 0 -7.049515 -1.127863 -1.420470 4 8 0 -0.882468 0.274167 -1.279905 5 7 0 -2.122128 2.064591 0.712169 6 7 0 1.551501 -1.020738 0.240377 7 7 0 -1.799246 2.770892 -0.407737 8 7 0 -3.447474 3.818503 0.734404 9 7 0 8.667868 0.997751 -1.656633 10 6 0 -1.573647 -0.217555 -0.146179 11 6 0 -0.893206 -1.575609 0.259523 12 6 0 -1.443063 0.809676 1.014523 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817697 -2.546681 -0.933203 15 6 0 0.479825 -1.401653 0.870030 16 6 0 -3.987531 -0.910858 0.464958 17 6 0 -3.547701 -0.259429 -1.777332 18 6 0 2.665981 -0.992365 1.062385 19 6 0 -5.327032 -1.140555 0.184218 20 6 0 -4.884652 -0.475830 -2.111451 21 6 0 -3.105028 2.705780 1.373431 22 6 0 2.426222 -1.373308 2.361540 23 6 0 -5.752032 -0.912990 -1.119048 24 6 0 3.961033 -0.571658 0.497262 25 6 0 -2.625300 3.807670 -0.347711 26 6 0 5.140659 -0.577546 1.264736 27 6 0 4.032659 -0.150479 -0.843012 28 6 0 6.350615 -0.175563 0.717261 29 6 0 5.237881 0.253474 -1.401963 30 6 0 6.408407 0.244285 -0.624114 31 6 0 7.654306 0.659634 -1.193587 32 1 0 -1.532780 -2.017345 1.027975 33 1 0 -0.384598 1.023918 1.175031 34 1 0 -1.874209 0.421605 1.936218 35 1 0 -0.168682 -2.145067 -1.712380 36 1 0 -1.810726 -2.717974 -1.355546 37 1 0 -0.414591 -3.508371 -0.604825 38 1 0 -1.072616 1.231541 -1.347323 39 1 0 -2.850939 0.073851 -2.536592 40 1 0 -6.007276 -1.482881 0.954262 41 1 0 -5.250591 -0.311705 -3.118335 42 1 0 -3.526838 2.336752 2.297462 43 1 0 3.115726 -1.435881 3.190228 44 1 0 -2.626794 4.576579 -1.107814 45 1 0 5.120118 -0.901426 2.299384 46 1 0 3.127981 -0.143644 -1.438549 47 1 0 7.252034 -0.185671 1.319904 48 1 0 5.279129 0.576714 -2.436354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798779 4.697010 0.000000 4 O 4.665510 4.289583 6.325971 0.000000 5 N 5.154508 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346111 8.760557 3.148371 4.820518 7 N 6.013193 4.803951 6.617495 2.799070 1.362829 8 N 7.242631 5.060968 6.487274 4.816536 2.198464 9 N 9.384216 12.887153 15.862224 9.585115 11.098351 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742049 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094047 6.409838 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282392 10.028648 4.436431 5.691539 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043819 3.891535 6.169415 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188616 5.935240 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190140 5.228121 6.633313 25 C 7.157712 5.454378 6.714460 4.048715 2.101155 26 C 4.723088 8.749515 12.494539 6.593836 7.748180 27 C 4.999937 8.098341 11.140166 4.952744 6.723580 28 C 6.100935 10.027579 13.602950 7.517209 8.763886 29 C 6.319801 9.462847 12.364811 6.121602 7.868891 30 C 6.794755 10.355678 13.551112 7.320370 8.824352 31 C 8.222136 11.748102 14.813810 8.545908 10.059049 32 H 2.777836 2.337566 6.100855 3.316661 4.136335 33 H 3.336451 3.898425 7.469130 2.614710 2.077559 34 H 3.494499 2.318471 6.360188 3.368789 2.063774 35 H 4.399895 4.957170 6.961736 2.559144 5.235992 36 H 4.789109 3.900813 5.475178 3.133735 5.219708 37 H 3.803859 4.596840 7.096077 3.870689 5.975622 38 H 5.272823 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507279 4.507537 2.343984 3.879260 40 H 6.968353 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952675 3.520259 6.183512 4.903520 2.135518 43 H 2.455651 6.854491 11.166267 6.236338 6.769726 44 H 8.089681 6.457729 7.224879 4.645755 3.142787 45 H 4.451946 8.718827 12.727473 7.086916 7.985402 46 H 4.934414 7.488673 10.224991 4.035274 6.088147 47 H 6.797116 10.879861 14.592178 8.552226 9.659603 48 H 7.142877 9.942619 12.487316 6.276479 8.179583 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975104 2.262440 0.000000 9 N 7.636467 10.689446 12.667093 0.000000 10 C 3.249781 3.008342 4.536124 10.423391 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594041 2.448685 3.626179 10.459512 1.555469 13 C 4.698921 3.474843 4.471522 11.875764 1.542525 14 C 3.052686 5.432875 7.086058 10.151961 2.572100 15 C 1.300018 4.923107 6.533920 8.898607 2.579053 16 C 5.544672 4.370981 4.767717 12.973168 2.584762 17 C 5.536479 3.757090 4.790448 12.280684 2.561114 18 C 1.385124 6.021761 7.786293 6.883042 4.476092 19 C 6.879805 5.300481 5.331763 14.276496 3.879303 20 C 6.874015 4.792032 5.348426 13.639982 3.858983 21 C 6.070750 2.209495 1.328074 12.275982 3.633212 22 C 2.321374 6.534361 8.006422 7.792675 4.860388 23 C 7.429753 5.449905 5.579722 14.555873 4.346148 24 C 2.464449 6.721048 8.614856 5.408938 5.583197 25 C 6.411321 1.326980 1.359066 11.710874 4.165216 26 C 3.758695 7.884889 9.662429 4.843259 6.870384 27 C 2.843805 6.537200 8.613562 4.844128 5.649844 28 C 4.896248 8.738847 10.580899 3.518764 7.971275 29 C 4.232056 7.539698 9.628546 3.519036 6.942318 30 C 5.092854 8.590467 10.571613 2.595953 8.009675 31 C 6.490310 9.718262 11.702356 1.164493 9.328539 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966930 2.749236 4.169541 9.485049 2.168106 34 H 4.085551 3.319472 3.931722 11.152396 2.198918 35 H 2.834855 5.341112 7.231971 9.378968 2.853456 36 H 4.090495 5.570110 7.054954 11.121970 2.787629 37 H 3.281493 6.433137 8.042077 10.193258 3.518982 38 H 3.805200 1.944328 4.082391 9.748199 1.947732 39 H 5.318943 3.593342 5.007763 11.589255 2.725888 40 H 7.606465 6.136542 5.891146 15.110598 4.740157 41 H 7.619194 5.362977 5.929035 14.056129 4.728900 42 H 6.426031 3.239006 2.155235 12.889479 4.038666 43 H 3.364635 7.402651 8.758723 7.761502 5.882699 44 H 7.113770 2.106051 2.154522 11.860802 5.001758 45 H 4.121745 8.288065 9.906086 5.643002 7.159256 46 H 2.464422 5.816757 7.978531 5.660450 4.876576 47 H 5.861637 9.677379 11.439217 3.502120 8.946678 48 H 4.859213 7.683300 9.834455 3.502684 7.268858 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487080 5.952248 4.305147 2.232442 19 C 4.455755 4.424706 2.458297 4.853857 5.853042 20 C 4.771024 4.823771 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642332 6.243916 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201071 6.559821 24 C 4.962668 5.601777 7.088207 5.364999 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732933 8.383773 6.649093 4.749560 27 C 5.245067 5.861388 7.107410 5.410718 4.137943 28 C 7.392064 7.861329 9.489638 7.728579 5.999401 29 C 6.610319 7.126275 8.378310 6.688097 5.526345 30 C 7.576700 8.040546 9.494649 7.752523 6.331640 31 C 8.953647 9.362712 10.795382 9.062179 7.744713 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684035 4.987601 40 H 5.161876 5.107982 3.433495 5.623693 6.488156 41 H 5.656340 5.730207 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975232 6.451710 5.662737 43 H 4.967906 5.528000 7.248545 5.805892 3.511761 44 H 6.536387 4.482755 5.100537 7.351473 7.021553 45 H 6.385580 6.903194 8.649379 6.958027 4.881148 46 H 4.593900 5.274545 6.268408 4.647401 3.731602 47 H 8.330742 8.757207 10.470487 8.704678 6.895202 48 H 7.070924 7.559807 8.627085 7.013298 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680778 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349222 6.861309 4.598458 5.043223 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851901 1.474285 9.310735 9.222836 25 C 4.978013 4.408620 7.281920 5.662794 5.154010 26 C 9.169220 9.211024 2.517350 10.538361 10.579028 27 C 8.161643 7.638499 2.491409 9.467801 9.012947 28 C 10.367333 10.208168 3.789829 11.729569 11.589780 29 C 9.484161 8.808543 3.773565 10.773889 10.173541 30 C 10.516462 10.035323 4.287113 11.844480 11.413322 31 C 11.863793 11.254794 5.718557 13.177790 12.623676 32 H 2.750838 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658431 5.485827 5.770674 34 H 2.899344 4.129751 4.834896 4.175145 5.123649 35 H 4.565926 3.870092 4.130782 5.587012 5.018563 36 H 3.364281 3.039643 5.372618 4.150125 3.879127 37 H 4.545042 4.663344 4.312748 5.510101 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757297 4.831619 7.138588 4.449512 5.403035 43 H 7.626205 8.394162 2.219616 8.966798 9.645493 44 H 5.868320 4.968228 7.983506 6.453391 5.624237 45 H 9.290559 9.600149 2.749768 10.661804 10.942213 46 H 7.405571 6.685275 2.681126 8.666860 8.047697 47 H 11.295337 11.235327 4.663577 12.666273 12.615765 48 H 9.823516 8.890802 4.640229 11.059252 10.223299 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129773 8.900013 0.000000 24 C 7.838271 2.544370 9.852542 0.000000 25 C 2.099198 7.726607 5.714546 7.954387 0.000000 26 C 8.876001 3.033873 11.155521 1.407326 9.063124 27 C 8.001088 3.787493 9.818237 1.406719 7.761487 28 C 9.906659 4.420307 12.263356 2.432158 9.877619 29 C 9.128021 4.971499 11.055264 2.432744 8.693295 30 C 10.027691 5.233406 12.225404 2.812985 9.715038 31 C 11.248980 6.641132 13.498466 4.244445 10.784059 32 H 4.989911 4.226923 4.861213 5.705580 6.084153 33 H 3.204491 3.880104 6.150101 4.678648 3.884426 34 H 2.655014 4.679351 5.114030 6.091570 4.152819 35 H 6.455623 4.891418 5.748378 4.940919 6.582732 36 H 6.208031 5.794531 4.341404 6.430612 6.653067 37 H 7.054616 4.629042 5.957239 5.383768 7.647077 38 H 3.702240 5.725625 5.152480 5.656116 3.169620 39 H 4.720158 7.344004 3.376333 7.484912 4.333995 40 H 5.113084 8.550808 2.165304 10.020297 6.412708 41 H 5.821050 9.491549 2.147122 9.899199 5.615849 42 H 1.080712 7.014812 5.213909 8.232119 3.158055 43 H 7.691026 1.079840 9.873216 2.951863 8.542319 44 H 3.144070 8.542281 6.316850 8.513524 1.081194 45 H 9.028973 2.735619 11.396906 2.167918 9.443209 46 H 7.407891 4.055270 8.919002 2.150473 7.064209 47 H 10.753236 5.077789 13.250781 3.414148 10.783757 48 H 9.452062 5.912821 11.208970 3.415002 8.790990 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543412 8.420619 33 H 5.753364 4.996385 6.856487 6.232717 7.070337 34 H 7.117413 6.553052 8.336079 7.858343 8.671129 35 H 6.285654 4.731326 7.230722 5.922861 7.081767 36 H 7.731046 6.403114 8.795901 7.649479 8.767219 37 H 6.553304 5.577652 7.656601 6.836472 7.786918 38 H 6.978570 5.313016 7.832421 6.386077 7.580463 39 H 8.873558 7.092422 9.763112 8.169985 9.456326 40 H 11.188944 10.286193 12.429108 11.619823 12.634221 41 H 11.280960 9.559383 12.219587 10.642998 11.935765 42 H 9.202454 8.555401 10.313722 9.738897 10.565185 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619112 8.170894 10.320253 8.979359 10.031829 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388506 3.254109 0.000000 34 H 10.032195 2.624873 1.777956 0.000000 35 H 8.326742 3.063759 4.292577 4.775866 0.000000 36 H 10.050935 2.499862 4.737026 4.549363 1.775348 37 H 9.100879 2.477809 4.869335 4.902254 1.773625 38 H 8.746993 4.050809 2.622736 3.475657 3.514519 39 H 10.606930 4.337832 4.556490 4.591401 3.577349 40 H 13.994371 4.506906 6.160136 4.655485 6.452801 41 H 13.083750 5.824364 6.625312 6.122598 5.582447 42 H 11.832926 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470123 5.943555 44 H 11.002310 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939110 7.127617 6.753688 46 H 4.603572 5.596176 4.531248 6.060567 3.866351 47 H 2.682163 8.978485 7.733191 9.167166 8.252333 48 H 2.681942 8.070490 6.732005 8.385326 6.132770 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204872 4.743398 2.432496 0.000000 40 H 4.946887 6.149104 6.084098 4.957010 0.000000 41 H 4.553046 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380115 4.748300 43 H 6.824790 5.582184 6.726569 8.406952 9.393131 44 H 7.344239 8.397217 3.696229 4.729292 7.238569 45 H 8.043318 6.772267 7.496532 9.374197 11.223473 46 H 5.570000 4.956440 4.420914 6.082802 9.537925 47 H 9.782853 8.574500 8.855642 10.817114 13.327630 48 H 7.892348 7.242987 6.477612 8.146221 11.963324 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538358 7.691128 0.000000 44 H 5.901002 4.174065 9.359454 0.000000 45 H 11.715420 9.233399 2.257618 10.081279 0.000000 46 H 8.546952 8.024760 4.805789 7.450324 4.302904 47 H 13.267609 11.113160 4.708522 11.232278 2.452906 48 H 10.589116 10.151444 6.355256 8.959216 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2346315181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2262 2106. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2317 1077. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003327 -0.000002408 2 9 0.000000491 -0.000002862 -0.000000714 3 9 0.000000010 0.000000849 -0.000000155 4 8 -0.000000251 0.000001483 0.000000593 5 7 -0.000000241 -0.000001458 0.000003448 6 7 0.000000200 -0.000000091 -0.000001502 7 7 -0.000000348 0.000000473 0.000003589 8 7 -0.000000190 -0.000001778 0.000005758 9 7 -0.000000320 0.000003559 -0.000000023 10 6 0.000000123 -0.000000081 0.000000050 11 6 0.000000301 -0.000000495 -0.000001805 12 6 0.000000154 -0.000001791 0.000001442 13 6 0.000000079 0.000000216 0.000000048 14 6 0.000000217 0.000001097 -0.000003117 15 6 0.000000263 -0.000001119 -0.000001764 16 6 0.000000028 -0.000001277 -0.000000351 17 6 -0.000000407 0.000001810 0.000000173 18 6 0.000000394 -0.000001014 -0.000001626 19 6 0.000000145 -0.000001020 -0.000000570 20 6 -0.000000338 0.000002027 0.000000385 21 6 -0.000000536 -0.000001798 0.000004281 22 6 0.000000581 -0.000002804 -0.000002119 23 6 -0.000000058 0.000000629 -0.000000179 24 6 0.000000195 -0.000000097 -0.000001299 25 6 -0.000000845 0.000000071 0.000005853 26 6 0.000000221 -0.000000957 -0.000001532 27 6 -0.000000124 0.000001683 -0.000000701 28 6 0.000000126 -0.000000026 -0.000001189 29 6 -0.000000243 0.000002627 -0.000000384 30 6 -0.000000019 0.000001813 -0.000000696 31 6 -0.000000613 0.000002553 -0.000000154 32 1 0.000000439 -0.000001605 -0.000002297 33 1 0.000000062 -0.000001602 0.000001543 34 1 0.000000212 -0.000002865 0.000001035 35 1 0.000000023 0.000002230 -0.000002693 36 1 0.000000154 0.000001513 -0.000003183 37 1 0.000000397 0.000000734 -0.000004459 38 1 -0.000000450 0.000001653 0.000001968 39 1 -0.000000414 0.000002921 0.000000701 40 1 0.000000384 -0.000002160 -0.000000841 41 1 -0.000000468 0.000003339 0.000000606 42 1 0.000000086 -0.000003613 0.000003779 43 1 0.000000729 -0.000003791 -0.000002300 44 1 -0.000000843 0.000000994 0.000006646 45 1 0.000000515 -0.000002308 -0.000001939 46 1 -0.000000221 0.000002357 -0.000000592 47 1 0.000000232 -0.000000694 -0.000001324 48 1 -0.000000511 0.000004003 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000067 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 19 20 21 69 DE= 1.27D-11 DEPred=-2.26D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 7.32D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00232 0.00247 0.00333 0.00536 Eigenvalues --- 0.00701 0.00966 0.01400 0.01418 0.01479 Eigenvalues --- 0.01741 0.01784 0.01910 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02135 0.02146 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02404 Eigenvalues --- 0.02446 0.02637 0.02942 0.03771 0.04523 Eigenvalues --- 0.04789 0.04921 0.05335 0.05503 0.05578 Eigenvalues --- 0.05622 0.05810 0.05882 0.06542 0.07146 Eigenvalues --- 0.08001 0.08287 0.08386 0.09404 0.12536 Eigenvalues --- 0.13925 0.14843 0.15532 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16031 Eigenvalues --- 0.16051 0.16075 0.16131 0.16396 0.17056 Eigenvalues --- 0.17803 0.18861 0.19521 0.20130 0.21975 Eigenvalues --- 0.22440 0.22726 0.22993 0.23965 0.23996 Eigenvalues --- 0.24270 0.24352 0.24870 0.24889 0.24996 Eigenvalues --- 0.25103 0.25598 0.25777 0.26184 0.26408 Eigenvalues --- 0.27773 0.28345 0.28790 0.29125 0.30653 Eigenvalues --- 0.31230 0.31968 0.33569 0.34353 0.34440 Eigenvalues --- 0.34547 0.34711 0.34731 0.34864 0.35140 Eigenvalues --- 0.35338 0.35434 0.35463 0.35541 0.35630 Eigenvalues --- 0.35661 0.35695 0.35800 0.35966 0.36171 Eigenvalues --- 0.36407 0.40732 0.41152 0.41382 0.41593 Eigenvalues --- 0.42122 0.42808 0.43996 0.44739 0.45279 Eigenvalues --- 0.45635 0.46265 0.46345 0.46987 0.47135 Eigenvalues --- 0.47249 0.48118 0.48858 0.49636 0.50947 Eigenvalues --- 0.51321 0.53152 0.53789 0.55289 0.59736 Eigenvalues --- 0.62368 0.63818 1.25617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.21216579D-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=F Rises=F RFO-DIIS coefs: 0.90107 0.09893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 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3.14014 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 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 0.000041 0.000004 NO Predicted change in Energy=-1.938702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764197 -1.779862 2.571916 2 9 0 -3.577679 -1.139189 1.743127 3 9 0 -7.049539 -1.127831 -1.420410 4 8 0 -0.882475 0.274132 -1.279937 5 7 0 -2.122091 2.064587 0.712138 6 7 0 1.551493 -1.020751 0.240371 7 7 0 -1.799220 2.770872 -0.407782 8 7 0 -3.447409 3.818521 0.734382 9 7 0 8.667844 0.997850 -1.656582 10 6 0 -1.573644 -0.217573 -0.146198 11 6 0 -0.893213 -1.575630 0.259508 12 6 0 -1.443036 0.809667 1.014494 13 6 0 -3.058498 -0.466920 -0.481488 14 6 0 -0.817712 -2.546706 -0.933216 15 6 0 0.479819 -1.401684 0.870016 16 6 0 -3.987529 -0.910842 0.464977 17 6 0 -3.547718 -0.259443 -1.777327 18 6 0 2.665973 -0.992391 1.062380 19 6 0 -5.327036 -1.140526 0.184256 20 6 0 -4.884676 -0.475832 -2.111426 21 6 0 -3.104968 2.705798 1.373413 22 6 0 2.426216 -1.373366 2.361527 23 6 0 -5.752049 -0.912970 -1.119007 24 6 0 3.961022 -0.571662 0.497268 25 6 0 -2.625256 3.807664 -0.347749 26 6 0 5.140646 -0.577551 1.264744 27 6 0 4.032646 -0.150456 -0.842998 28 6 0 6.350600 -0.175543 0.717280 29 6 0 5.237866 0.253521 -1.401938 30 6 0 6.408389 0.244331 -0.624087 31 6 0 7.654284 0.659708 -1.193547 32 1 0 -1.532791 -2.017360 1.027961 33 1 0 -0.384567 1.023899 1.174987 34 1 0 -1.874174 0.421608 1.936198 35 1 0 -0.168691 -2.145100 -1.712392 36 1 0 -1.810742 -2.717990 -1.355560 37 1 0 -0.414616 -3.508399 -0.604833 38 1 0 -1.072613 1.231508 -1.347360 39 1 0 -2.850962 0.073820 -2.536598 40 1 0 -6.007274 -1.482836 0.954313 41 1 0 -5.250626 -0.311715 -3.118307 42 1 0 -3.526767 2.336785 2.297456 43 1 0 3.115719 -1.435955 3.190213 44 1 0 -2.626753 4.576565 -1.107860 45 1 0 5.120108 -0.901449 2.299387 46 1 0 3.127970 -0.143619 -1.438536 47 1 0 7.252016 -0.185652 1.319925 48 1 0 5.279112 0.576783 -2.436322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466457 0.000000 3 F 8.798766 4.697010 0.000000 4 O 4.665533 4.289583 6.325971 0.000000 5 N 5.154534 3.666859 6.246521 2.951397 0.000000 6 N 2.575303 5.346093 8.760560 3.148374 4.820487 7 N 6.013226 4.803946 6.617488 2.799069 1.362830 8 N 7.242654 5.060970 6.487284 4.816540 2.198464 9 N 9.384216 12.887117 15.862232 9.585104 11.098264 10 C 3.910804 2.904321 5.695403 1.415928 2.499157 11 C 2.852359 3.098058 6.397108 2.406580 3.868617 12 C 3.742072 2.980880 6.412139 2.421867 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921279 4.094061 6.409855 2.842805 5.066815 15 C 1.766453 4.158668 7.874787 3.047376 4.337037 16 C 5.270036 1.361538 3.602454 3.753698 3.520529 17 C 6.310325 3.628835 3.625498 2.763263 3.692013 18 C 2.552560 6.282369 10.028647 4.436442 5.691515 19 C 6.573643 2.343145 2.354173 4.888685 4.563231 20 C 7.452782 4.123816 2.364156 4.155891 4.696607 21 C 6.043839 3.891538 6.169424 4.229981 1.347027 22 C 1.723894 6.040200 10.205551 5.188636 5.935242 23 C 7.538957 3.601509 1.349255 5.014764 5.039398 24 C 3.997950 7.662002 11.190142 5.228126 6.633269 25 C 7.157742 5.454376 6.714461 4.048717 2.101155 26 C 4.723088 8.749485 12.494538 6.593843 7.748137 27 C 4.999936 8.098314 11.140175 4.952738 6.723516 28 C 6.100935 10.027547 13.602951 7.517211 8.763829 29 C 6.319801 9.462817 12.364821 6.121592 7.868815 30 C 6.794756 10.355646 13.551118 7.320364 8.824281 31 C 8.222136 11.748067 14.813817 8.545899 10.058968 32 H 2.777833 2.337566 6.100843 3.316661 4.136340 33 H 3.336487 3.898423 7.469129 2.614711 2.077559 34 H 3.494511 2.318468 6.360187 3.368789 2.063774 35 H 4.399883 4.957184 6.961764 2.559138 5.235989 36 H 4.789098 3.900839 5.475199 3.133719 5.219708 37 H 3.803837 4.596851 7.096088 3.870684 5.975622 38 H 5.272850 4.631055 6.426155 0.978400 2.457022 39 H 6.527054 4.507278 4.507537 2.343984 3.879264 40 H 6.968334 2.577450 2.617566 5.860236 5.266640 41 H 8.409054 5.207399 2.604801 4.775308 5.486971 42 H 5.952687 3.520265 6.183527 4.903525 2.135518 43 H 2.455651 6.854467 11.166256 6.236362 6.769735 44 H 8.089713 6.457727 7.224878 4.645756 3.142787 45 H 4.451948 8.718798 12.727468 7.086928 7.985372 46 H 4.934414 7.488650 10.225003 4.035262 6.088080 47 H 6.797116 10.879827 14.592177 8.552230 9.659548 48 H 7.142876 9.942590 12.487330 6.276462 8.179497 6 7 8 9 10 6 N 0.000000 7 N 5.101351 0.000000 8 N 6.975071 2.262440 0.000000 9 N 7.636467 10.689365 12.666974 0.000000 10 C 3.249771 3.008340 4.536129 10.423367 0.000000 11 C 2.506959 4.489789 5.987177 10.085039 1.572229 12 C 3.594009 2.448685 3.626179 10.459443 1.555469 13 C 4.698917 3.474839 4.471531 11.875752 1.542526 14 C 3.052699 5.432870 7.086064 10.151990 2.572099 15 C 1.300018 4.923109 6.533915 8.898607 2.579053 16 C 5.544663 4.370975 4.767723 12.973148 2.584763 17 C 5.536484 3.757087 4.790462 12.280689 2.561114 18 C 1.385124 6.021750 7.786263 6.883042 4.476087 19 C 6.879800 5.300474 5.331770 14.276484 3.879303 20 C 6.874021 4.792028 5.348441 13.639994 3.858984 21 C 6.070715 2.209495 1.328073 12.275873 3.633217 22 C 2.321374 6.534377 8.006420 7.792675 4.860393 23 C 7.429754 5.449898 5.579733 14.555876 4.346148 24 C 2.464449 6.721015 8.614800 5.408938 5.583185 25 C 6.411295 1.326980 1.359066 11.710773 4.165218 26 C 3.758695 7.884860 9.662371 4.843259 6.870374 27 C 2.843805 6.537143 8.613486 4.844128 5.649825 28 C 4.896248 8.738803 10.580823 3.518763 7.971261 29 C 4.232056 7.539627 9.628452 3.519036 6.942296 30 C 5.092854 8.590404 10.571520 2.595953 8.009656 31 C 6.490310 9.718188 11.702247 1.164493 9.328516 32 H 3.335616 5.005947 6.148939 10.970470 2.149314 33 H 2.966889 2.749239 4.169538 9.484967 2.168106 34 H 4.085514 3.319473 3.931723 11.152321 2.198918 35 H 2.834868 5.341106 7.231975 9.378998 2.853457 36 H 4.090506 5.570100 7.054963 11.121998 2.787626 37 H 3.281516 6.433132 8.042082 10.193308 3.518981 38 H 3.805193 1.944326 4.082394 9.748164 1.947732 39 H 5.318952 3.593342 5.007778 11.589268 2.725888 40 H 7.606457 6.136533 5.891150 15.110581 4.740157 41 H 7.619204 5.362974 5.929051 14.056152 4.728900 42 H 6.425992 3.239006 2.155235 12.889363 4.038672 43 H 3.364635 7.402675 8.758726 7.761502 5.882705 44 H 7.113748 2.106051 2.154522 11.860700 5.001759 45 H 4.121746 8.288051 9.906043 5.643001 7.159251 46 H 2.464421 5.816693 7.978455 5.660450 4.876554 47 H 5.861638 9.677338 11.439141 3.502119 8.946665 48 H 4.859212 7.683214 9.834347 3.502684 7.268833 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930629 3.090419 0.000000 15 C 1.512678 2.933993 3.901286 2.499261 0.000000 16 C 3.171585 3.120347 1.398557 3.831284 4.512447 17 C 3.595475 3.656083 1.400565 3.660196 4.953200 18 C 3.694940 4.487055 5.952245 4.305155 2.232442 19 C 4.455756 4.424704 2.458297 4.853874 5.853036 20 C 4.771023 4.823771 2.447796 4.713481 6.206771 21 C 4.946036 2.546793 3.675453 6.175830 5.474989 22 C 3.934210 4.642331 6.243914 4.770233 2.452319 23 C 5.093889 5.107533 2.803678 5.201086 6.559819 24 C 4.962669 5.601735 7.088202 5.365015 3.598146 25 C 5.687582 3.498762 4.298564 6.632345 6.185607 26 C 6.197913 6.732894 8.383766 6.649108 4.749560 27 C 5.245068 5.861331 7.107402 5.410742 4.137943 28 C 7.392065 7.861280 9.489629 7.728599 5.999401 29 C 6.610320 7.126211 8.378300 6.688124 5.526345 30 C 7.576701 8.040487 9.494639 7.752547 6.331639 31 C 8.953648 9.362647 10.795370 9.062206 7.744713 32 H 1.093025 2.828483 2.647656 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169095 2.592995 34 H 2.786132 1.089040 2.835015 4.261518 3.162660 35 H 2.176607 4.217879 3.561236 1.090702 2.764428 36 H 2.180662 4.265762 2.718127 1.092621 3.454347 37 H 2.170653 4.724993 4.031863 1.093240 2.722764 38 H 3.239481 2.427656 2.752841 3.809383 3.776307 39 H 3.790999 3.890242 2.135170 3.684033 4.987607 40 H 5.161877 5.107980 3.433495 5.623712 6.488148 41 H 5.656338 5.730208 3.432540 5.424071 7.066311 42 H 5.137687 2.884444 3.975244 6.451721 5.662725 43 H 4.967906 5.528004 7.248543 5.805886 3.511761 44 H 6.536388 4.482755 5.100538 7.351471 7.021555 45 H 6.385582 6.903167 8.649374 6.958038 4.881149 46 H 4.593901 5.274486 6.268401 4.647428 3.731601 47 H 8.330744 8.757161 10.470478 8.704696 6.895202 48 H 7.070925 7.559737 8.627075 7.013328 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680766 6.871034 0.000000 19 C 1.387746 2.791072 8.042465 0.000000 20 C 2.762600 1.394956 8.206838 2.430567 0.000000 21 C 3.832004 4.349235 6.861276 4.598465 5.043236 22 C 6.704249 7.352471 1.374921 8.056527 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955850 7.851908 1.474285 9.310726 9.222844 25 C 4.978012 4.408626 7.281902 5.662793 5.154015 26 C 9.169204 9.211030 2.517350 10.538348 10.579034 27 C 8.161630 7.638506 2.491409 9.467795 9.012959 28 C 10.367315 10.208173 3.789829 11.729556 11.589788 29 C 9.484146 8.808549 3.773565 10.773882 10.173554 30 C 10.516444 10.035329 4.287113 11.844469 11.413332 31 C 11.863774 11.254799 5.718556 13.177779 12.623688 32 H 2.750831 3.875544 4.322194 3.984592 4.844295 33 H 4.150744 4.513164 3.658401 5.485826 5.770675 34 H 2.899342 4.129751 4.834861 4.175143 5.123649 35 H 4.565945 3.870109 4.130789 5.587036 5.018586 36 H 3.364304 3.039643 5.372625 4.150151 3.879134 37 H 4.545052 4.663345 4.312763 5.510114 5.607827 38 H 4.046105 2.921293 4.972887 5.106125 4.246250 39 H 3.357201 1.083064 6.672782 3.874097 2.149159 40 H 2.155457 3.874010 8.687774 1.082999 3.416582 41 H 3.846335 2.168146 8.978531 3.405832 1.083819 42 H 3.757308 4.831634 7.138547 4.449525 5.403052 43 H 7.626191 8.394167 2.219616 8.966782 9.645494 44 H 5.868319 4.968233 7.983493 6.453388 5.624241 45 H 9.290543 9.600155 2.749769 10.661789 10.942217 46 H 7.405560 6.685283 2.681126 8.666857 8.047711 47 H 11.295318 11.235332 4.663577 12.666258 12.615771 48 H 9.823502 8.890809 4.640228 11.059247 10.223314 21 22 23 24 25 21 C 0.000000 22 C 6.943338 0.000000 23 C 5.129783 8.900005 0.000000 24 C 7.838214 2.544370 9.852542 0.000000 25 C 2.099198 7.726617 5.714548 7.954345 0.000000 26 C 8.875942 3.033873 11.155518 1.407326 9.063083 27 C 8.001013 3.787494 9.818242 1.406719 7.761421 28 C 9.906583 4.420307 12.263354 2.432158 9.877561 29 C 9.127930 4.971499 11.055269 2.432744 8.693212 30 C 10.027602 5.233406 12.225406 2.812986 9.714960 31 C 11.248879 6.641132 13.498468 4.244445 10.783967 32 H 4.989919 4.226921 4.861202 5.705582 6.084156 33 H 3.204487 3.880110 6.150101 4.678596 3.884425 34 H 2.655015 4.679336 5.114028 6.091520 4.152819 35 H 6.455627 4.891413 5.748403 4.940935 6.582732 36 H 6.208042 5.794528 4.341424 6.430626 6.653065 37 H 7.054622 4.629037 5.957249 5.383796 7.647077 38 H 3.702243 5.725645 5.152480 5.656108 3.169621 39 H 4.720171 7.344017 3.376333 7.484926 4.334004 40 H 5.113088 8.550788 2.165304 10.020282 6.412705 41 H 5.821064 9.491554 2.147122 9.899214 5.615856 42 H 1.080712 7.014794 5.213924 8.232055 3.158055 43 H 7.691023 1.079840 9.873207 2.951863 8.542336 44 H 3.144070 8.542296 6.316850 8.513487 1.081194 45 H 9.028927 2.735620 11.396900 2.167918 9.443184 46 H 7.407817 4.055270 8.919010 2.150473 7.064139 47 H 10.753161 5.077790 13.250777 3.414148 10.783701 48 H 9.451962 5.912821 11.208978 3.415002 8.790891 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831097 6.161161 8.101645 7.543415 8.420621 33 H 5.753319 4.996313 6.856429 6.232637 7.070265 34 H 7.117364 6.552993 8.336021 7.858277 8.671063 35 H 6.285667 4.731351 7.230741 5.922890 7.081792 36 H 7.731059 6.403135 8.795919 7.649503 8.767241 37 H 6.553330 5.577692 7.656635 6.836518 7.786961 38 H 6.978565 5.312992 7.832408 6.386046 7.580438 39 H 8.873573 7.092436 9.763126 8.169999 9.456340 40 H 11.188925 10.286183 12.429088 11.619811 12.634205 41 H 11.280973 9.559403 12.219604 10.643020 11.935785 42 H 9.202385 8.555323 10.313637 9.738803 10.565089 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619078 8.170831 10.320200 8.979277 10.031754 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823652 0.000000 33 H 8.388427 3.254119 0.000000 34 H 10.032124 2.624881 1.777956 0.000000 35 H 8.326769 3.063759 4.292565 4.775863 0.000000 36 H 10.050960 2.499862 4.737022 4.549370 1.775348 37 H 9.100926 2.477807 4.869331 4.902254 1.773626 38 H 8.746962 4.050809 2.622736 3.475657 3.514514 39 H 10.606943 4.337821 4.556492 4.591402 3.577359 40 H 13.994354 4.506899 6.160134 4.655482 6.452825 41 H 13.083771 5.824351 6.625313 6.122598 5.582470 42 H 11.832818 4.954405 3.585670 2.555283 6.887877 43 H 6.648889 5.159653 4.729062 5.470113 5.943549 44 H 11.002220 7.017003 4.781237 5.205414 7.182501 45 H 4.589101 6.864608 5.939081 7.127578 6.753697 46 H 4.603572 5.596178 4.531171 6.060508 3.866381 47 H 2.682162 8.978487 7.733138 9.167110 8.252350 48 H 2.681942 8.070492 6.731918 8.385255 6.132803 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017890 4.842626 0.000000 39 H 3.204858 4.743394 2.432500 0.000000 40 H 4.946918 6.149119 6.084097 4.957010 0.000000 41 H 4.553048 6.318491 4.793077 2.499082 4.304681 42 H 6.468386 7.230141 4.530915 5.380130 4.748310 43 H 6.824785 5.582175 6.726594 8.406966 9.393107 44 H 7.344234 8.397215 3.696230 4.729300 7.238564 45 H 8.043328 6.772285 7.496536 9.374212 11.223451 46 H 5.570022 4.956483 4.420881 6.082816 9.537920 47 H 9.782870 8.574532 8.855631 10.817128 13.327608 48 H 7.892376 7.243038 6.477570 8.146233 11.963316 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538363 7.691112 0.000000 44 H 5.901008 4.174065 9.359478 0.000000 45 H 11.715431 9.233342 2.257618 10.081261 0.000000 46 H 8.546974 8.024685 4.805788 7.450257 4.302904 47 H 13.267625 11.113074 4.708523 11.232227 2.452906 48 H 10.589141 10.151343 6.355256 8.959116 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620750 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2355462438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 0.000001 0.000003 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000685 -0.000003427 -0.000002516 2 9 0.000000392 -0.000002860 -0.000000794 3 9 -0.000000093 0.000000813 -0.000000213 4 8 -0.000000186 0.000001605 0.000000777 5 7 -0.000000107 -0.000001141 0.000002951 6 7 0.000000290 -0.000000199 -0.000001597 7 7 -0.000000539 0.000000072 0.000004759 8 7 -0.000000699 -0.000001282 0.000005805 9 7 -0.000000588 0.000003357 0.000000054 10 6 -0.000000306 0.000000038 0.000000147 11 6 0.000000374 -0.000000676 -0.000001918 12 6 -0.000000077 -0.000001330 0.000001407 13 6 -0.000000044 0.000000104 -0.000000134 14 6 0.000000187 0.000001143 -0.000003107 15 6 0.000000229 -0.000000945 -0.000001515 16 6 0.000000263 -0.000001160 -0.000000593 17 6 -0.000000073 0.000001826 0.000000648 18 6 0.000000066 -0.000001135 -0.000001686 19 6 0.000000314 -0.000001079 -0.000000372 20 6 -0.000000264 0.000002083 0.000000255 21 6 0.000000161 -0.000002648 0.000004058 22 6 0.000000655 -0.000002606 -0.000001986 23 6 -0.000000185 0.000000581 -0.000000121 24 6 0.000000143 -0.000000072 -0.000001280 25 6 -0.000000543 -0.000000065 0.000005378 26 6 0.000000484 -0.000000916 -0.000001447 27 6 -0.000000111 0.000001767 -0.000000889 28 6 0.000000141 0.000000042 -0.000001334 29 6 -0.000000211 0.000002612 -0.000000329 30 6 -0.000000254 0.000001691 -0.000000542 31 6 -0.000000107 0.000002814 -0.000000340 32 1 0.000000525 -0.000001601 -0.000002283 33 1 0.000000011 -0.000001700 0.000001515 34 1 0.000000290 -0.000002805 0.000000937 35 1 0.000000014 0.000002216 -0.000002695 36 1 0.000000183 0.000001510 -0.000003192 37 1 0.000000416 0.000000684 -0.000004476 38 1 -0.000000466 0.000001595 0.000001853 39 1 -0.000000478 0.000002943 0.000000683 40 1 0.000000331 -0.000002188 -0.000000857 41 1 -0.000000500 0.000003345 0.000000548 42 1 -0.000000022 -0.000003572 0.000003890 43 1 0.000000757 -0.000003784 -0.000002298 44 1 -0.000000905 0.000001143 0.000006621 45 1 0.000000425 -0.000002375 -0.000001857 46 1 -0.000000267 0.000002328 -0.000000601 47 1 0.000000206 -0.000000715 -0.000001328 48 1 -0.000000512 0.000003968 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000074 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 19 20 21 70 DE= 8.37D-11 DEPred=-1.94D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00240 0.00303 0.00316 0.00524 Eigenvalues --- 0.00692 0.00964 0.01394 0.01428 0.01478 Eigenvalues --- 0.01752 0.01761 0.01947 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02103 0.02125 0.02132 Eigenvalues --- 0.02139 0.02148 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02401 Eigenvalues --- 0.02445 0.02621 0.02936 0.03756 0.04615 Eigenvalues --- 0.04806 0.04925 0.05326 0.05504 0.05619 Eigenvalues --- 0.05620 0.05817 0.05895 0.06556 0.07127 Eigenvalues --- 0.07837 0.08303 0.08389 0.09405 0.12477 Eigenvalues --- 0.13833 0.14864 0.15635 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16007 0.16034 Eigenvalues --- 0.16055 0.16073 0.16130 0.16371 0.17071 Eigenvalues --- 0.17810 0.18885 0.19407 0.20135 0.21992 Eigenvalues --- 0.22445 0.22786 0.23026 0.23967 0.24021 Eigenvalues --- 0.24259 0.24386 0.24870 0.24952 0.24997 Eigenvalues --- 0.25099 0.25604 0.25784 0.26170 0.26426 Eigenvalues --- 0.27664 0.28322 0.28904 0.29141 0.30676 Eigenvalues --- 0.31048 0.31821 0.32584 0.34362 0.34428 Eigenvalues --- 0.34547 0.34671 0.34722 0.34841 0.35138 Eigenvalues --- 0.35373 0.35434 0.35467 0.35538 0.35622 Eigenvalues --- 0.35654 0.35690 0.35763 0.35974 0.36107 Eigenvalues --- 0.36203 0.40712 0.41115 0.41394 0.41724 Eigenvalues --- 0.42128 0.42816 0.44010 0.44269 0.45153 Eigenvalues --- 0.45646 0.46249 0.46275 0.46912 0.47129 Eigenvalues --- 0.47163 0.48180 0.48655 0.49601 0.50929 Eigenvalues --- 0.51306 0.53126 0.53656 0.55317 0.59250 Eigenvalues --- 0.62015 0.63400 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.73803288D-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= 4.28224271D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87562 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09025 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D5 -2.79926 -0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 -0.00000 0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 -0.00000 0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 -0.00000 0.00000 -0.00001 -0.00001 3.12278 D9 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 -0.00001 -0.00001 -0.98755 D11 1.10364 -0.00000 0.00000 -0.00001 -0.00001 1.10363 D12 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D13 2.13351 -0.00000 0.00000 -0.00002 -0.00002 2.13349 D14 -2.05849 -0.00000 0.00000 -0.00002 -0.00002 -2.05851 D15 -0.00295 -0.00000 0.00000 -0.00002 -0.00002 -0.00297 D16 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D17 -3.13812 0.00000 0.00000 0.00000 0.00000 -3.13812 D18 -3.12538 0.00000 0.00000 0.00001 0.00001 -3.12537 D19 0.02223 0.00000 0.00000 0.00001 0.00001 0.02224 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 0.00000 0.00000 0.00000 0.00000 -3.11144 D22 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D23 -3.13484 -0.00000 0.00000 -0.00001 -0.00001 -3.13485 D24 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D26 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92760 -0.00000 0.00000 -0.00002 -0.00002 -0.92762 D31 1.24896 -0.00000 0.00000 -0.00002 -0.00002 1.24894 D32 -2.98724 -0.00000 0.00000 -0.00002 -0.00002 -2.98726 D33 -2.99527 -0.00000 0.00000 -0.00002 -0.00002 -2.99529 D34 -0.81871 -0.00000 0.00000 -0.00002 -0.00002 -0.81872 D35 1.22827 -0.00000 0.00000 -0.00002 -0.00002 1.22826 D36 1.16668 -0.00000 0.00000 -0.00002 -0.00002 1.16667 D37 -2.93994 -0.00000 0.00000 -0.00002 -0.00002 -2.93996 D38 -0.89296 -0.00000 0.00000 -0.00002 -0.00002 -0.89298 D39 1.14740 0.00000 0.00000 0.00000 0.00000 1.14740 D40 -0.93904 -0.00000 0.00000 0.00000 0.00000 -0.93904 D41 -3.03923 -0.00000 0.00000 0.00000 0.00000 -3.03922 D42 -3.08887 0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 -0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 -0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 -0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10261 -0.00000 0.00000 -0.00000 -0.00000 -3.10262 D49 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04334 D50 1.12338 -0.00000 0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 0.00000 -0.00000 -0.00000 -2.01385 D52 -0.99256 -0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15340 -0.00000 0.00000 -0.00000 -0.00000 2.15339 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97683 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08207 -0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09582 0.00000 0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 -0.00000 0.00000 -0.00000 -0.00000 1.00950 D60 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05672 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96119 -0.00000 0.00000 -0.00003 -0.00003 1.96116 D64 -1.22123 -0.00000 0.00000 -0.00003 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-3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D87 3.13994 0.00000 0.00000 0.00001 0.00001 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09236 0.00000 0.00000 -0.00000 -0.00000 -3.09236 D90 0.04976 -0.00000 0.00000 -0.00001 -0.00001 0.04975 D91 0.05060 0.00000 0.00000 -0.00001 -0.00001 0.05059 D92 -3.09046 -0.00000 0.00000 -0.00001 -0.00001 -3.09047 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D103 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D105 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.411428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779783 2.571939 2 9 0 -3.577697 -1.139220 1.743107 3 9 0 -7.049511 -1.127866 -1.420480 4 8 0 -0.882468 0.274176 -1.279898 5 7 0 -2.122135 2.064591 0.712179 6 7 0 1.551503 -1.020736 0.240375 7 7 0 -1.799253 2.770897 -0.407724 8 7 0 -3.447492 3.818496 0.734413 9 7 0 8.667877 0.997730 -1.656639 10 6 0 -1.573647 -0.217551 -0.146176 11 6 0 -0.893204 -1.575605 0.259523 12 6 0 -1.443068 0.809677 1.014530 13 6 0 -3.058493 -0.466912 -0.481490 14 6 0 -0.817695 -2.546674 -0.933205 15 6 0 0.479827 -1.401647 0.870029 16 6 0 -3.987531 -0.910861 0.464954 17 6 0 -3.547698 -0.259422 -1.777333 18 6 0 2.665983 -0.992359 1.062384 19 6 0 -5.327031 -1.140560 0.184211 20 6 0 -4.884648 -0.475825 -2.111454 21 6 0 -3.105042 2.705772 1.373438 22 6 0 2.426223 -1.373297 2.361541 23 6 0 -5.752029 -0.912991 -1.119055 24 6 0 3.961036 -0.571658 0.497260 25 6 0 -2.625313 3.807670 -0.347698 26 6 0 5.140659 -0.577530 1.264738 27 6 0 4.032666 -0.150500 -0.843021 28 6 0 6.350616 -0.175553 0.717262 29 6 0 5.237891 0.253447 -1.401973 30 6 0 6.408413 0.244274 -0.624119 31 6 0 7.654313 0.659617 -1.193593 32 1 0 -1.532776 -2.017343 1.027975 33 1 0 -0.384603 1.023921 1.175038 34 1 0 -1.874213 0.421603 1.936224 35 1 0 -0.168682 -2.145058 -1.712382 36 1 0 -1.810725 -2.717968 -1.355547 37 1 0 -0.414588 -3.508364 -0.604829 38 1 0 -1.072618 1.231551 -1.347315 39 1 0 -2.850936 0.073863 -2.536590 40 1 0 -6.007275 -1.482891 0.954253 41 1 0 -5.250585 -0.311697 -3.118338 42 1 0 -3.526854 2.336739 2.297467 43 1 0 3.115726 -1.435868 3.190229 44 1 0 -2.626808 4.576582 -1.107799 45 1 0 5.120114 -0.901394 2.299392 46 1 0 3.127992 -0.143677 -1.438562 47 1 0 7.252032 -0.185649 1.319909 48 1 0 5.279142 0.576670 -2.436369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798780 4.697010 0.000000 4 O 4.665504 4.289582 6.325971 0.000000 5 N 5.154500 3.666862 6.246523 2.951395 0.000000 6 N 2.575303 5.346114 8.760557 3.148371 4.820525 7 N 6.013184 4.803952 6.617495 2.799071 1.362829 8 N 7.242624 5.060965 6.487264 4.816534 2.198464 9 N 9.384216 12.887161 15.862226 9.585121 11.098372 10 C 3.910788 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742041 2.980884 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433465 2.951292 14 C 3.921296 4.094043 6.409834 2.842814 5.066816 15 C 1.766453 4.158682 7.874790 3.047362 4.337042 16 C 5.270046 1.361538 3.602454 3.753697 3.520531 17 C 6.310321 3.628835 3.625498 2.763262 3.692010 18 C 2.552560 6.282396 10.028649 4.436429 5.691544 19 C 6.573658 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155891 4.696605 21 C 6.043812 3.891532 6.169408 4.229975 1.347027 22 C 1.723894 6.040225 10.205560 5.188611 5.935236 23 C 7.538968 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662034 11.190140 5.228122 6.633323 25 C 7.157704 5.454377 6.714455 4.048714 2.101155 26 C 4.723087 8.749518 12.494539 6.593833 7.748181 27 C 4.999937 8.098350 11.140169 4.952752 6.723605 28 C 6.100934 10.027583 13.602950 7.517208 8.763891 29 C 6.319801 9.462856 12.364813 6.121611 7.868918 30 C 6.794755 10.355685 13.551113 7.320374 8.824370 31 C 8.222136 11.748109 14.813811 8.545913 10.059069 32 H 2.777836 2.337566 6.100857 3.316662 4.136334 33 H 3.336441 3.898426 7.469129 2.614708 2.077559 34 H 3.494491 2.318473 6.360190 3.368789 2.063774 35 H 4.399899 4.957167 6.961731 2.559146 5.235993 36 H 4.789112 3.900807 5.475173 3.133738 5.219707 37 H 3.803866 4.596837 7.096074 3.870690 5.975622 38 H 5.272816 4.631056 6.426153 0.978400 2.457022 39 H 6.527044 4.507279 4.507537 2.343985 3.879259 40 H 6.968354 2.577450 2.617567 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775307 5.486968 42 H 5.952668 3.520254 6.183504 4.903518 2.135518 43 H 2.455651 6.854493 11.166268 6.236333 6.769722 44 H 8.089672 6.457728 7.224874 4.645754 3.142788 45 H 4.451945 8.718826 12.727471 7.086908 7.985392 46 H 4.934416 7.488684 10.224995 4.035290 6.088183 47 H 6.797114 10.879863 14.592177 8.552223 9.659603 48 H 7.142877 9.942630 12.487319 6.276493 8.179619 6 7 8 9 10 6 N 0.000000 7 N 5.101380 0.000000 8 N 6.975112 2.262439 0.000000 9 N 7.636468 10.689467 12.667123 0.000000 10 C 3.249783 3.008342 4.536122 10.423398 0.000000 11 C 2.506958 4.489791 5.987172 10.085038 1.572230 12 C 3.594048 2.448685 3.626179 10.459527 1.555469 13 C 4.698922 3.474843 4.471517 11.875769 1.542525 14 C 3.052684 5.432877 7.086055 10.151957 2.572100 15 C 1.300018 4.923106 6.533920 8.898608 2.579053 16 C 5.544674 4.370981 4.767711 12.973173 2.584762 17 C 5.536478 3.757089 4.790441 12.280686 2.561113 18 C 1.385124 6.021764 7.786300 6.883042 4.476093 19 C 6.879807 5.300481 5.331756 14.276500 3.879303 20 C 6.874014 4.792031 5.348417 13.639983 3.858983 21 C 6.070759 2.209495 1.328074 12.276009 3.633210 22 C 2.321374 6.534356 8.006421 7.792674 4.860386 23 C 7.429753 5.449904 5.579713 14.555876 4.346148 24 C 2.464449 6.721056 8.614870 5.408938 5.583200 25 C 6.411328 1.326980 1.359066 11.710902 4.165215 26 C 3.758695 7.884888 9.662433 4.843259 6.870383 27 C 2.843805 6.537226 8.613594 4.844128 5.649854 28 C 4.896248 8.738851 10.580909 3.518763 7.971276 29 C 4.232057 7.539727 9.628582 3.519036 6.942328 30 C 5.092855 8.590485 10.571638 2.595953 8.009681 31 C 6.490311 9.718281 11.702384 1.164493 9.328545 32 H 3.335614 5.005945 6.148929 10.970467 2.149315 33 H 2.966939 2.749235 4.169543 9.485066 2.168106 34 H 4.085557 3.319472 3.931722 11.152410 2.198919 35 H 2.834854 5.341115 7.231969 9.378965 2.853457 36 H 4.090494 5.570111 7.054949 11.121967 2.787628 37 H 3.281490 6.433138 8.042074 10.193250 3.518982 38 H 3.805202 1.944329 4.082389 9.748210 1.947732 39 H 5.318942 3.593341 5.007756 11.589257 2.725889 40 H 7.606466 6.136542 5.891139 15.110602 4.740156 41 H 7.619192 5.362976 5.929025 14.056128 4.728899 42 H 6.426039 3.239005 2.155235 12.889506 4.038663 43 H 3.364635 7.402645 8.758721 7.761501 5.882696 44 H 7.113777 2.106051 2.154522 11.860831 5.001757 45 H 4.121745 8.288053 9.906078 5.643002 7.159252 46 H 2.464422 5.816796 7.978573 5.660450 4.876590 47 H 5.861637 9.677377 11.439221 3.502120 8.946677 48 H 4.859213 7.683339 9.834502 3.502684 7.268871 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090409 0.000000 15 C 1.512677 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398556 3.831265 4.512454 17 C 3.595477 3.656082 1.400565 3.660190 4.953196 18 C 3.694939 4.487084 5.952249 4.305146 2.232442 19 C 4.455756 4.424706 2.458297 4.853852 5.853043 20 C 4.771024 4.823771 2.447796 4.713469 6.206769 21 C 4.946032 2.546793 3.675439 6.175820 5.474998 22 C 3.934210 4.642330 6.243914 4.770238 2.452319 23 C 5.093889 5.107535 2.803678 5.201068 6.559822 24 C 4.962668 5.601785 7.088209 5.364997 3.598146 25 C 5.687580 3.498761 4.298558 6.632344 6.185607 26 C 6.197912 6.732934 8.383772 6.649095 4.749560 27 C 5.245067 5.861408 7.107416 5.410711 4.137944 28 C 7.392064 7.861333 9.489638 7.728580 5.999401 29 C 6.610319 7.126295 8.378316 6.688090 5.526346 30 C 7.576701 8.040559 9.494653 7.752520 6.331640 31 C 8.953648 9.362727 10.795386 9.062176 7.744714 32 H 1.093025 2.828475 2.647665 2.153546 2.110593 33 H 2.802566 1.091792 3.480855 4.169102 2.593000 34 H 2.786134 1.089040 2.835017 4.261516 3.162675 35 H 2.176607 4.217886 3.561218 1.090702 2.764429 36 H 2.180662 4.265761 2.718116 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722763 38 H 3.239481 2.427657 2.752839 3.809391 3.776298 39 H 3.791003 3.890240 2.135171 3.684036 4.987601 40 H 5.161876 5.107983 3.433495 5.623688 6.488157 41 H 5.656340 5.730207 3.432540 5.424061 7.066306 42 H 5.137681 2.884443 3.975226 6.451706 5.662738 43 H 4.967906 5.527996 7.248543 5.805894 3.511761 44 H 6.536387 4.482755 5.100534 7.351473 7.021553 45 H 6.385579 6.903187 8.649375 6.958032 4.881147 46 H 4.593901 5.274574 6.268418 4.647389 3.731602 47 H 8.330742 8.757207 10.470485 8.704680 6.895201 48 H 7.070924 7.559834 8.627095 7.013288 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680779 6.871027 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762599 1.394956 8.206831 2.430567 0.000000 21 C 3.831992 4.349216 6.861317 4.598453 5.043216 22 C 6.704262 7.352464 1.374921 8.056543 8.617539 23 C 2.371190 2.391560 8.696430 1.389573 1.388640 24 C 7.955867 7.851901 1.474285 9.310738 9.222835 25 C 4.978010 4.408615 7.281924 5.662790 5.154004 26 C 9.169221 9.211022 2.517350 10.538362 10.579026 27 C 8.161649 7.638503 2.491409 9.467807 9.012949 28 C 10.367335 10.208166 3.789829 11.729571 11.589778 29 C 9.484168 8.808547 3.773566 10.773895 10.173544 30 C 10.516466 10.035325 4.287112 11.844484 11.413322 31 C 11.863798 11.254796 5.718556 13.177795 12.623678 32 H 2.750839 3.875558 4.322194 3.984602 4.844310 33 H 4.150746 4.513162 3.658436 5.485828 5.770673 34 H 2.899346 4.129752 4.834901 4.175147 5.123650 35 H 4.565922 3.870089 4.130783 5.587007 5.018559 36 H 3.364275 3.039643 5.372618 4.150118 3.879124 37 H 4.545039 4.663343 4.312748 5.510098 5.607820 38 H 4.046105 2.921289 4.972883 5.106125 4.246246 39 H 3.357201 1.083064 6.672768 3.874097 2.149159 40 H 2.155457 3.874010 8.687791 1.082999 3.416582 41 H 3.846335 2.168145 8.978518 3.405832 1.083819 42 H 3.757291 4.831612 7.138597 4.449505 5.403027 43 H 7.626206 8.394159 2.219616 8.966800 9.645492 44 H 5.868318 4.968224 7.983510 6.453388 5.624232 45 H 9.290557 9.600144 2.749768 10.661802 10.942209 46 H 7.405580 6.685282 2.681127 8.666867 8.047702 47 H 11.295338 11.235324 4.663576 12.666273 12.615762 48 H 9.823525 8.890808 4.640229 11.059259 10.223303 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129766 8.900013 0.000000 24 C 7.838284 2.544370 9.852543 0.000000 25 C 2.099198 7.726604 5.714541 7.954399 0.000000 26 C 8.876006 3.033872 11.155521 1.407326 9.063125 27 C 8.001117 3.787494 9.818241 1.406719 7.761517 28 C 9.906669 4.420306 12.263356 2.432158 9.877626 29 C 9.128053 4.971499 11.055268 2.432744 8.693329 30 C 10.027714 5.233405 12.225406 2.812986 9.715060 31 C 11.249005 6.641132 13.498468 4.244445 10.784084 32 H 4.989908 4.226922 4.861216 5.705580 6.084151 33 H 3.204493 3.880101 6.150101 4.678658 3.884426 34 H 2.655014 4.679349 5.114032 6.091578 4.152819 35 H 6.455622 4.891420 5.748373 4.940918 6.582733 36 H 6.208025 5.794533 4.341399 6.430611 6.653064 37 H 7.054614 4.629046 5.957237 5.383765 7.647076 38 H 3.702239 5.725621 5.152479 5.656120 3.169619 39 H 4.720153 7.344002 3.376333 7.484911 4.333990 40 H 5.113078 8.550810 2.165304 10.020300 6.412705 41 H 5.821042 9.491546 2.147123 9.899197 5.615843 42 H 1.080712 7.014813 5.213901 8.232134 3.158055 43 H 7.691025 1.079840 9.873216 2.951862 8.542315 44 H 3.144070 8.542277 6.316846 8.513535 1.081194 45 H 9.028966 2.735617 11.396903 2.167918 9.443199 46 H 7.407930 4.055271 8.919007 2.150473 7.064251 47 H 10.753240 5.077788 13.250779 3.414148 10.783758 48 H 9.452103 5.912821 11.208975 3.415002 8.791036 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794875 1.388584 2.431739 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831095 6.161159 8.101643 7.543412 8.420618 33 H 5.753365 4.996409 6.856492 6.232741 7.070353 34 H 7.117414 6.553070 8.336083 7.858362 8.671142 35 H 6.285657 4.731319 7.230724 5.922855 7.081765 36 H 7.731048 6.403108 8.795903 7.649473 8.767216 37 H 6.553307 5.577639 7.656601 6.836459 7.786912 38 H 6.978568 5.313032 7.832422 6.386094 7.580472 39 H 8.873556 7.092425 9.763110 8.169989 9.456327 40 H 11.188945 10.286199 12.429110 11.619829 12.634225 41 H 11.280956 9.559384 12.219584 10.642999 11.935764 42 H 9.202460 8.555430 10.313733 9.738928 10.565208 43 H 2.923116 4.331288 4.262449 5.333450 5.311677 44 H 9.619113 8.170925 10.320260 8.979394 10.031852 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414412 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388522 3.254108 0.000000 34 H 10.032209 2.624872 1.777956 0.000000 35 H 8.326740 3.063759 4.292580 4.775867 0.000000 36 H 10.050932 2.499862 4.737026 4.549362 1.775348 37 H 9.100871 2.477809 4.869336 4.902254 1.773625 38 H 8.747003 4.050810 2.622735 3.475658 3.514521 39 H 10.606932 4.337835 4.556489 4.591402 3.577347 40 H 13.994376 4.506907 6.160137 4.655487 6.452796 41 H 13.083749 5.824367 6.625311 6.122599 5.582443 42 H 11.832951 4.954391 3.585677 2.555282 6.887867 43 H 6.648888 5.159654 4.729044 5.470121 5.943558 44 H 11.002337 7.017000 4.781237 5.205413 7.182503 45 H 4.589102 6.864605 5.939101 7.127610 6.753695 46 H 4.603572 5.596176 4.531282 6.060592 3.866337 47 H 2.682162 8.978484 7.733191 9.167167 8.252337 48 H 2.681942 8.070490 6.732036 8.385350 6.132760 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017906 4.842632 0.000000 39 H 3.204874 4.743400 2.432494 0.000000 40 H 4.946880 6.149100 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793072 2.499081 4.304681 42 H 6.468360 7.230128 4.530910 5.380110 4.748293 43 H 6.824792 5.582188 6.726564 8.406949 9.393133 44 H 7.344238 8.397217 3.696229 4.729287 7.238565 45 H 8.043323 6.772276 7.496523 9.374192 11.223472 46 H 5.569990 4.956420 4.420939 6.082809 9.537932 47 H 9.782855 8.574503 8.855639 10.817111 13.327631 48 H 7.892339 7.242968 6.477636 8.146227 11.963332 41 42 43 44 45 41 H 0.000000 42 H 6.270280 0.000000 43 H 10.538356 7.691129 0.000000 44 H 5.900996 4.174065 9.359449 0.000000 45 H 11.715415 9.233394 2.257615 10.081268 0.000000 46 H 8.546955 8.024796 4.805790 7.450367 4.302904 47 H 13.267606 11.113165 4.708521 11.232278 2.452906 48 H 10.589118 10.151483 6.355256 8.959265 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690350 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345583003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -0.000001 -0.000003 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2499 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000620 -0.000003354 -0.000002512 2 9 0.000000413 -0.000002822 -0.000000979 3 9 -0.000000083 0.000000808 -0.000000176 4 8 -0.000000216 0.000001531 0.000000466 5 7 -0.000000197 -0.000001290 0.000003061 6 7 0.000000322 -0.000000193 -0.000001423 7 7 -0.000000345 0.000000224 0.000003799 8 7 -0.000000407 -0.000001455 0.000005677 9 7 -0.000000358 0.000003520 -0.000000014 10 6 0.000000151 -0.000000079 0.000000228 11 6 0.000000093 -0.000000304 -0.000001800 12 6 0.000000021 -0.000001511 0.000001472 13 6 -0.000000152 0.000000247 -0.000000196 14 6 0.000000273 0.000000934 -0.000003271 15 6 0.000000379 -0.000001122 -0.000001620 16 6 0.000000106 -0.000001364 0.000000017 17 6 -0.000000330 0.000001794 0.000000302 18 6 0.000000182 -0.000000982 -0.000001722 19 6 0.000000391 -0.000001037 -0.000000328 20 6 -0.000000364 0.000002027 0.000000357 21 6 -0.000000235 -0.000002282 0.000004421 22 6 0.000000643 -0.000002827 -0.000002049 23 6 -0.000000031 0.000000724 -0.000000439 24 6 0.000000298 -0.000000115 -0.000001250 25 6 -0.000000750 0.000000008 0.000005930 26 6 0.000000246 -0.000000938 -0.000001492 27 6 -0.000000175 0.000001726 -0.000000891 28 6 0.000000034 -0.000000192 -0.000000818 29 6 -0.000000391 0.000002597 -0.000000417 30 6 -0.000000140 0.000001839 -0.000000793 31 6 -0.000000354 0.000002644 -0.000000286 32 1 0.000000432 -0.000001601 -0.000002328 33 1 0.000000014 -0.000001601 0.000001585 34 1 0.000000223 -0.000002910 0.000000996 35 1 0.000000026 0.000002269 -0.000002669 36 1 0.000000189 0.000001519 -0.000003132 37 1 0.000000379 0.000000779 -0.000004437 38 1 -0.000000411 0.000001591 0.000001997 39 1 -0.000000403 0.000002899 0.000000749 40 1 0.000000327 -0.000002179 -0.000000846 41 1 -0.000000511 0.000003338 0.000000597 42 1 -0.000000000 -0.000003555 0.000003800 43 1 0.000000736 -0.000003777 -0.000002315 44 1 -0.000000843 0.000001000 0.000006626 45 1 0.000000572 -0.000002256 -0.000002001 46 1 -0.000000163 0.000002375 -0.000000521 47 1 0.000000293 -0.000000683 -0.000001321 48 1 -0.000000504 0.000004037 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000056 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 19 20 21 71 DE= -1.02D-10 DEPred=-2.41D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00242 0.00286 0.00339 0.00531 Eigenvalues --- 0.00696 0.00964 0.01404 0.01431 0.01478 Eigenvalues --- 0.01739 0.01761 0.01933 0.02002 0.02021 Eigenvalues --- 0.02081 0.02087 0.02104 0.02124 0.02132 Eigenvalues --- 0.02139 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02401 Eigenvalues --- 0.02446 0.02638 0.02932 0.03764 0.04557 Eigenvalues --- 0.04777 0.04894 0.05332 0.05503 0.05594 Eigenvalues --- 0.05622 0.05816 0.05880 0.06551 0.07159 Eigenvalues --- 0.07922 0.08270 0.08392 0.09402 0.12541 Eigenvalues --- 0.13974 0.14811 0.15592 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16007 0.16031 Eigenvalues --- 0.16048 0.16076 0.16130 0.16404 0.17108 Eigenvalues --- 0.17808 0.18824 0.19509 0.20156 0.21969 Eigenvalues --- 0.22441 0.22733 0.22994 0.23966 0.24006 Eigenvalues --- 0.24237 0.24369 0.24876 0.24914 0.24992 Eigenvalues --- 0.25099 0.25607 0.25787 0.26182 0.26390 Eigenvalues --- 0.27788 0.28320 0.28834 0.29146 0.30613 Eigenvalues --- 0.31255 0.31879 0.32991 0.34335 0.34432 Eigenvalues --- 0.34547 0.34677 0.34728 0.34836 0.35143 Eigenvalues --- 0.35342 0.35434 0.35464 0.35539 0.35630 Eigenvalues --- 0.35664 0.35697 0.35771 0.35980 0.36150 Eigenvalues --- 0.36200 0.40692 0.41182 0.41345 0.41626 Eigenvalues --- 0.42115 0.42813 0.43986 0.44437 0.45199 Eigenvalues --- 0.45643 0.46236 0.46284 0.46953 0.47121 Eigenvalues --- 0.47181 0.48164 0.48769 0.49667 0.50704 Eigenvalues --- 0.51306 0.53075 0.53723 0.55301 0.59436 Eigenvalues --- 0.62254 0.63562 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.10226860D-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= 4.78688490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87562 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 -0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 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D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.875538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779823 2.571938 2 9 0 -3.577688 -1.139183 1.743127 3 9 0 -7.049526 -1.127858 -1.420434 4 8 0 -0.882469 0.274136 -1.279924 5 7 0 -2.122106 2.064594 0.712135 6 7 0 1.551495 -1.020746 0.240382 7 7 0 -1.799226 2.770877 -0.407784 8 7 0 -3.447437 3.818518 0.734356 9 7 0 8.667846 0.997824 -1.656604 10 6 0 -1.573644 -0.217567 -0.146188 11 6 0 -0.893211 -1.575620 0.259528 12 6 0 -1.443048 0.809678 1.014500 13 6 0 -3.058495 -0.466922 -0.481487 14 6 0 -0.817706 -2.546704 -0.933189 15 6 0 0.479821 -1.401666 0.870034 16 6 0 -3.987530 -0.910845 0.464973 17 6 0 -3.547707 -0.259453 -1.777330 18 6 0 2.665977 -0.992378 1.062389 19 6 0 -5.327034 -1.140536 0.184244 20 6 0 -4.884662 -0.475850 -2.111438 21 6 0 -3.104995 2.705800 1.373396 22 6 0 2.426221 -1.373333 2.361541 23 6 0 -5.752039 -0.912988 -1.119023 24 6 0 3.961026 -0.571660 0.497269 25 6 0 -2.625271 3.807662 -0.347765 26 6 0 5.140669 -0.577636 1.264716 27 6 0 4.032631 -0.150378 -0.842974 28 6 0 6.350622 -0.175634 0.717246 29 6 0 5.237850 0.253594 -1.401920 30 6 0 6.408392 0.244320 -0.624097 31 6 0 7.654287 0.659688 -1.193563 32 1 0 -1.532788 -2.017346 1.027984 33 1 0 -0.384580 1.023915 1.174999 34 1 0 -1.874191 0.421622 1.936203 35 1 0 -0.168688 -2.145101 -1.712368 36 1 0 -1.810736 -2.717996 -1.355531 37 1 0 -0.414606 -3.508393 -0.604800 38 1 0 -1.072611 1.231511 -1.347353 39 1 0 -2.850947 0.073811 -2.536598 40 1 0 -6.007276 -1.482847 0.954297 41 1 0 -5.250605 -0.311739 -3.118322 42 1 0 -3.526801 2.336788 2.297435 43 1 0 3.115725 -1.435905 3.190229 44 1 0 -2.626764 4.576561 -1.107879 45 1 0 5.120145 -0.901604 2.299336 46 1 0 3.127941 -0.143477 -1.438490 47 1 0 7.252054 -0.185811 1.319868 48 1 0 5.279081 0.576915 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798774 4.697010 0.000000 4 O 4.665524 4.289582 6.325971 0.000000 5 N 5.154529 3.666859 6.246525 2.951396 0.000000 6 N 2.575303 5.346101 8.760556 3.148370 4.820499 7 N 6.013216 4.803948 6.617495 2.799069 1.362830 8 N 7.242653 5.060967 6.487280 4.816537 2.198464 9 N 9.384215 12.887129 15.862222 9.585100 11.098287 10 C 3.910802 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742068 2.980880 6.412141 2.421867 1.458547 13 C 5.065582 2.381261 4.152925 2.433466 2.951293 14 C 3.921282 4.094055 6.409845 2.842808 5.066816 15 C 1.766452 4.158674 7.874787 3.047370 4.337039 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310326 3.628835 3.625498 2.763263 3.692014 18 C 2.552559 6.282381 10.028647 4.436435 5.691528 19 C 6.573653 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696609 21 C 6.043839 3.891534 6.169420 4.229978 1.347027 22 C 1.723894 6.040214 10.205556 5.188628 5.935247 23 C 7.538964 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662014 11.190138 5.228120 6.633287 25 C 7.157736 5.454375 6.714463 4.048715 2.101155 26 C 4.723088 8.749513 12.494544 6.593854 7.748201 27 C 4.999936 8.098310 11.140158 4.952711 6.723485 28 C 6.100935 10.027572 13.602954 7.517220 8.763889 29 C 6.319800 9.462815 12.364803 6.121570 7.868792 30 C 6.794755 10.355657 13.551110 7.320359 8.824302 31 C 8.222135 11.748079 14.813808 8.545895 10.058991 32 H 2.777835 2.337567 6.100847 3.316661 4.136338 33 H 3.336477 3.898423 7.469130 2.614711 2.077559 34 H 3.494514 2.318468 6.360188 3.368789 2.063774 35 H 4.399885 4.957177 6.961749 2.559140 5.235990 36 H 4.789101 3.900828 5.475187 3.133727 5.219709 37 H 3.803841 4.596847 7.096081 3.870686 5.975622 38 H 5.272841 4.631055 6.426156 0.978400 2.457022 39 H 6.527051 4.507278 4.507537 2.343985 3.879265 40 H 6.968346 2.577451 2.617566 5.860237 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486973 42 H 5.952692 3.520259 6.183519 4.903522 2.135518 43 H 2.455652 6.854482 11.166263 6.236351 6.769735 44 H 8.089705 6.457726 7.224881 4.645754 3.142787 45 H 4.451947 8.718837 12.727481 7.086949 7.985470 46 H 4.934413 7.488630 10.224977 4.035212 6.088000 47 H 6.797116 10.879861 14.592185 8.552247 9.659633 48 H 7.142875 9.942578 12.487304 6.276429 8.179444 6 7 8 9 10 6 N 0.000000 7 N 5.101358 0.000000 8 N 6.975084 2.262440 0.000000 9 N 7.636467 10.689381 12.667008 0.000000 10 C 3.249774 3.008341 4.536125 10.423371 0.000000 11 C 2.506958 4.489789 5.987174 10.085038 1.572229 12 C 3.594022 2.448685 3.626179 10.459463 1.555469 13 C 4.698918 3.474842 4.471525 11.875751 1.542526 14 C 3.052693 5.432872 7.086060 10.151981 2.572099 15 C 1.300018 4.923107 6.533917 8.898607 2.579053 16 C 5.544666 4.370978 4.767718 12.973151 2.584762 17 C 5.536479 3.757092 4.790455 12.280679 2.561114 18 C 1.385124 6.021755 7.786280 6.883042 4.476089 19 C 6.879801 5.300479 5.331766 14.276483 3.879303 20 C 6.874015 4.792034 5.348435 13.639980 3.858984 21 C 6.070730 2.209495 1.328074 12.275906 3.633213 22 C 2.321375 6.534373 8.006428 7.792674 4.860393 23 C 7.429752 5.449904 5.579727 14.555868 4.346148 24 C 2.464449 6.721025 8.614824 5.408937 5.583189 25 C 6.411304 1.326980 1.359066 11.710796 4.165216 26 C 3.758693 7.884918 9.662454 4.843259 6.870393 27 C 2.843807 6.537100 8.613450 4.844128 5.649810 28 C 4.896247 8.738858 10.580902 3.518763 7.971278 29 C 4.232057 7.539593 9.628425 3.519036 6.942284 30 C 5.092854 8.590418 10.571549 2.595953 8.009660 31 C 6.490310 9.718203 11.702279 1.164493 9.328520 32 H 3.335615 5.005946 6.148935 10.970469 2.149314 33 H 2.966906 2.749237 4.169540 9.484992 2.168106 34 H 4.085530 3.319472 3.931723 11.152346 2.198918 35 H 2.834861 5.341108 7.231971 9.378988 2.853456 36 H 4.090500 5.570106 7.054958 11.121989 2.787628 37 H 3.281505 6.433134 8.042078 10.193293 3.518982 38 H 3.805193 1.944327 4.082391 9.748166 1.947732 39 H 5.318944 3.593346 5.007771 11.589253 2.725888 40 H 7.606460 6.136539 5.891147 15.110583 4.740157 41 H 7.619197 5.362980 5.929045 14.056133 4.728900 42 H 6.426009 3.239006 2.155235 12.889402 4.038668 43 H 3.364635 7.402665 8.758730 7.761500 5.882704 44 H 7.113755 2.106051 2.154522 11.860720 5.001757 45 H 4.121741 8.288143 9.906168 5.643002 7.159281 46 H 2.464425 5.816595 7.978361 5.660450 4.876519 47 H 5.861636 9.677419 11.439255 3.502120 8.946690 48 H 4.859215 7.683145 9.834280 3.502684 7.268810 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930629 3.090415 0.000000 15 C 1.512678 2.933997 3.901286 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831276 4.512450 17 C 3.595475 3.656084 1.400565 3.660192 4.953198 18 C 3.694939 4.487068 5.952246 4.305149 2.232441 19 C 4.455755 4.424705 2.458297 4.853865 5.853038 20 C 4.771022 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546793 3.675447 6.175826 5.474993 22 C 3.934210 4.642337 6.243917 4.770232 2.452319 23 C 5.093888 5.107535 2.803678 5.201077 6.559820 24 C 4.962668 5.601753 7.088202 5.365006 3.598146 25 C 5.687580 3.498761 4.298562 6.632344 6.185607 26 C 6.197910 6.732947 8.383780 6.649079 4.749558 27 C 5.245069 5.861312 7.107387 5.410757 4.137944 28 C 7.392062 7.861328 9.489641 7.728573 5.999400 29 C 6.610321 7.126199 8.378286 6.688134 5.526346 30 C 7.576700 8.040506 9.494638 7.752538 6.331639 31 C 8.953647 9.362667 10.795369 9.062197 7.744713 32 H 1.093025 2.828480 2.647659 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169098 2.592997 34 H 2.786133 1.089040 2.835015 4.261517 3.162667 35 H 2.176607 4.217882 3.561228 1.090702 2.764427 36 H 2.180662 4.265762 2.718123 1.092621 3.454347 37 H 2.170653 4.724993 4.031861 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809386 3.776303 39 H 3.790999 3.890242 2.135170 3.684032 4.987603 40 H 5.161876 5.107981 3.433495 5.623702 6.488152 41 H 5.656338 5.730209 3.432540 5.424065 7.066308 42 H 5.137685 2.884444 3.975236 6.451715 5.662732 43 H 4.967907 5.528005 7.248546 5.805888 3.511761 44 H 6.536386 4.482755 5.100537 7.351471 7.021553 45 H 6.385575 6.903245 8.649398 6.957992 4.881145 46 H 4.593905 5.274429 6.268370 4.647468 3.731603 47 H 8.330740 8.757227 10.470497 8.704660 6.895200 48 H 7.070927 7.559704 8.627051 7.013353 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680771 6.871030 0.000000 19 C 1.387746 2.791072 8.042469 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831999 4.349228 6.861294 4.598461 5.043230 22 C 6.704257 7.352469 1.374921 8.056536 8.617542 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955856 7.851901 1.474285 9.310729 9.222837 25 C 4.978012 4.408625 7.281911 5.662794 5.154015 26 C 9.169222 9.211035 2.517350 10.538362 10.579037 27 C 8.161619 7.638485 2.491409 9.467783 9.012938 28 C 10.367331 10.208176 3.789829 11.729568 11.589788 29 C 9.484137 8.808528 3.773565 10.773871 10.173532 30 C 10.516448 10.035320 4.287112 11.844470 11.413321 31 C 11.863778 11.254789 5.718556 13.177779 12.623675 32 H 2.750834 3.875548 4.322194 3.984595 4.844299 33 H 4.150744 4.513164 3.658417 5.485826 5.770675 34 H 2.899342 4.129752 4.834880 4.175144 5.123650 35 H 4.565935 3.870099 4.130783 5.587023 5.018572 36 H 3.364293 3.039641 5.372620 4.150137 3.879128 37 H 4.545048 4.663342 4.312753 5.510107 5.607822 38 H 4.046105 2.921294 4.972884 5.106125 4.246250 39 H 3.357201 1.083064 6.672774 3.874097 2.149159 40 H 2.155457 3.874010 8.687782 1.082999 3.416582 41 H 3.846335 2.168146 8.978524 3.405832 1.083819 42 H 3.757300 4.831626 7.138571 4.449516 5.403043 43 H 7.626201 8.394165 2.219616 8.966792 9.645495 44 H 5.868319 4.968232 7.983499 6.453390 5.624241 45 H 9.290572 9.600168 2.749768 10.661813 10.942228 46 H 7.405535 6.685248 2.681126 8.666833 8.047679 47 H 11.295342 11.235341 4.663577 12.666277 12.615777 48 H 9.823483 8.890778 4.640229 11.059227 10.223283 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129778 8.900010 0.000000 24 C 7.838239 2.544370 9.852540 0.000000 25 C 2.099198 7.726618 5.714548 7.954361 0.000000 26 C 8.876020 3.033874 11.155526 1.407326 9.063154 27 C 8.000984 3.787492 9.818226 1.406719 7.761377 28 C 9.906658 4.420307 12.263359 2.432158 9.877629 29 C 9.127911 4.971498 11.055253 2.432743 8.693177 30 C 10.027632 5.233405 12.225400 2.812985 9.714980 31 C 11.248911 6.641131 13.498461 4.244444 10.783989 32 H 4.989915 4.226923 4.861206 5.705581 6.084154 33 H 3.204490 3.880113 6.150101 4.678619 3.884425 34 H 2.655014 4.679350 5.114030 6.091543 4.152819 35 H 6.455624 4.891412 5.748389 4.940926 6.582730 36 H 6.208036 5.794527 4.341412 6.430619 6.653065 37 H 7.054618 4.629035 5.957243 5.383783 7.647076 38 H 3.702241 5.725638 5.152481 5.656108 3.169619 39 H 4.720165 7.344011 3.376333 7.484916 4.334002 40 H 5.113085 8.550801 2.165304 10.020288 6.412707 41 H 5.821058 9.491552 2.147122 9.899203 5.615856 42 H 1.080712 7.014811 5.213915 8.232086 3.158055 43 H 7.691031 1.079840 9.873213 2.951862 8.542332 44 H 3.144070 8.542293 6.316852 8.513499 1.081194 45 H 9.029045 2.735622 11.396916 2.167917 9.443294 46 H 7.407737 4.055267 8.918983 2.150473 7.064037 47 H 10.753266 5.077790 13.250789 3.414148 10.783801 48 H 9.451908 5.912819 11.208952 3.415002 8.790815 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831093 6.161164 8.101642 7.543417 8.420620 33 H 5.753381 4.996292 6.856486 6.232626 7.070289 34 H 7.117420 6.552981 8.336073 7.858271 8.671087 35 H 6.285638 4.731368 7.230714 5.922902 7.081783 36 H 7.731032 6.403148 8.795895 7.649513 8.767233 37 H 6.553282 5.577716 7.656592 6.836535 7.786946 38 H 6.978593 5.312957 7.832433 6.386017 7.580439 39 H 8.873573 7.092409 9.763124 8.169973 9.456326 40 H 11.188943 10.286175 12.429104 11.619804 12.634209 41 H 11.280971 9.559379 12.219598 10.642995 11.935769 42 H 9.202468 8.555302 10.313717 9.738791 10.565124 43 H 2.923119 4.331285 4.262451 5.333446 5.311675 44 H 9.619146 8.170782 10.320267 8.979236 10.031770 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388453 3.254114 0.000000 34 H 10.032148 2.624877 1.777956 0.000000 35 H 8.326760 3.063759 4.292570 4.775864 0.000000 36 H 10.050952 2.499862 4.737024 4.549367 1.775349 37 H 9.100911 2.477808 4.869332 4.902254 1.773626 38 H 8.746964 4.050809 2.622736 3.475657 3.514516 39 H 10.606929 4.337825 4.556492 4.591403 3.577351 40 H 13.994358 4.506902 6.160135 4.655484 6.452813 41 H 13.083754 5.824356 6.625314 6.122599 5.582456 42 H 11.832855 4.954400 3.585673 2.555283 6.887872 43 H 6.648886 5.159656 4.729059 5.470123 5.943550 44 H 11.002238 7.017001 4.781236 5.205413 7.182499 45 H 4.589102 6.864600 5.939171 7.127659 6.753651 46 H 4.603572 5.596183 4.531107 6.060463 3.866428 47 H 2.682162 8.978483 7.733214 9.167179 8.252313 48 H 2.681942 8.070496 6.731883 8.385230 6.132831 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017897 4.842628 0.000000 39 H 3.204862 4.743394 2.432500 0.000000 40 H 4.946903 6.149112 6.084098 4.957009 0.000000 41 H 4.553044 6.318487 4.793078 2.499082 4.304681 42 H 6.468376 7.230136 4.530913 5.380123 4.748303 43 H 6.824786 5.582176 6.726582 8.406959 9.393122 44 H 7.344236 8.397215 3.696228 4.729298 7.238567 45 H 8.043285 6.772210 7.496582 9.374220 11.223478 46 H 5.570059 4.956545 4.420806 6.082775 9.537899 47 H 9.782835 8.574472 8.855671 10.817132 13.327631 48 H 7.892400 7.243077 6.477520 8.146198 11.963299 41 42 43 44 45 41 H 0.000000 42 H 6.270297 0.000000 43 H 10.538361 7.691128 0.000000 44 H 5.901009 4.174065 9.359469 0.000000 45 H 11.715436 9.233465 2.257624 10.081370 0.000000 46 H 8.546940 8.024615 4.805784 7.450147 4.302904 47 H 13.267625 11.113184 4.708524 11.232328 2.452907 48 H 10.589107 10.151297 6.355252 8.959031 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620749 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2354409297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3053 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 716. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 A.U. after 5 cycles NFock= 5 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 0.000000681 -0.000003322 -0.000002364 2 9 0.000000425 -0.000002873 -0.000000701 3 9 -0.000000031 0.000000844 -0.000000186 4 8 -0.000000292 0.000001514 0.000000735 5 7 -0.000000146 -0.000001218 0.000003139 6 7 0.000000178 -0.000000081 -0.000001472 7 7 -0.000000615 0.000000261 0.000004272 8 7 -0.000000477 -0.000001536 0.000005777 9 7 -0.000000546 0.000003392 0.000000049 10 6 -0.000000074 -0.000000030 0.000000055 11 6 0.000000368 -0.000000586 -0.000001855 12 6 0.000000077 -0.000001567 0.000001448 13 6 0.000000072 0.000000159 -0.000000043 14 6 0.000000192 0.000001150 -0.000003092 15 6 0.000000296 -0.000001093 -0.000001789 16 6 0.000000190 -0.000001204 -0.000000506 17 6 -0.000000245 0.000001842 0.000000408 18 6 0.000000339 -0.000001070 -0.000001650 19 6 0.000000113 -0.000001054 -0.000000568 20 6 -0.000000285 0.000002060 0.000000322 21 6 -0.000000177 -0.000002305 0.000004198 22 6 0.000000584 -0.000002740 -0.000002131 23 6 -0.000000102 0.000000563 -0.000000058 24 6 0.000000124 -0.000000079 -0.000001295 25 6 -0.000000536 0.000000044 0.000005513 26 6 0.000000257 -0.000000915 -0.000001549 27 6 -0.000000126 0.000001674 -0.000000688 28 6 0.000000101 -0.000000002 -0.000001178 29 6 -0.000000341 0.000002595 -0.000000422 30 6 -0.000000202 0.000001711 -0.000000540 31 6 -0.000000056 0.000002816 -0.000000379 32 1 0.000000500 -0.000001611 -0.000002275 33 1 0.000000055 -0.000001659 0.000001541 34 1 0.000000244 -0.000002843 0.000000971 35 1 0.000000013 0.000002213 -0.000002687 36 1 0.000000153 0.000001503 -0.000003205 37 1 0.000000416 0.000000692 -0.000004476 38 1 -0.000000456 0.000001642 0.000001912 39 1 -0.000000441 0.000002952 0.000000678 40 1 0.000000373 -0.000002175 -0.000000847 41 1 -0.000000475 0.000003346 0.000000583 42 1 0.000000018 -0.000003605 0.000003833 43 1 0.000000700 -0.000003813 -0.000002286 44 1 -0.000000892 0.000001091 0.000006645 45 1 0.000000529 -0.000002317 -0.000001896 46 1 -0.000000246 0.000002339 -0.000000601 47 1 0.000000247 -0.000000695 -0.000001336 48 1 -0.000000482 0.000003988 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 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 19 20 21 72 DE= -9.09D-12 DEPred=-1.88D-11 R= 4.85D-01 Trust test= 4.85D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00240 0.00300 0.00322 0.00530 Eigenvalues --- 0.00701 0.00965 0.01399 0.01423 0.01476 Eigenvalues --- 0.01744 0.01753 0.01938 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02125 0.02132 Eigenvalues --- 0.02139 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02404 Eigenvalues --- 0.02446 0.02636 0.02930 0.03760 0.04596 Eigenvalues --- 0.04790 0.04918 0.05344 0.05505 0.05614 Eigenvalues --- 0.05625 0.05823 0.05878 0.06558 0.07175 Eigenvalues --- 0.07938 0.08273 0.08394 0.09406 0.12575 Eigenvalues --- 0.13883 0.14888 0.15601 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16007 0.16032 Eigenvalues --- 0.16046 0.16082 0.16132 0.16401 0.17084 Eigenvalues --- 0.17785 0.18834 0.19489 0.20141 0.21981 Eigenvalues --- 0.22445 0.22756 0.23054 0.23987 0.24021 Eigenvalues --- 0.24236 0.24378 0.24877 0.24971 0.25013 Eigenvalues --- 0.25103 0.25613 0.25788 0.26188 0.26391 Eigenvalues --- 0.27822 0.28327 0.28940 0.29190 0.30662 Eigenvalues --- 0.31199 0.31907 0.33060 0.34339 0.34433 Eigenvalues --- 0.34547 0.34663 0.34730 0.34851 0.35140 Eigenvalues --- 0.35363 0.35435 0.35464 0.35539 0.35630 Eigenvalues --- 0.35669 0.35696 0.35789 0.35988 0.36158 Eigenvalues --- 0.36246 0.40822 0.41171 0.41401 0.41605 Eigenvalues --- 0.42120 0.42819 0.43976 0.44413 0.45250 Eigenvalues --- 0.45655 0.46276 0.46332 0.46974 0.47124 Eigenvalues --- 0.47218 0.48178 0.48753 0.49643 0.50731 Eigenvalues --- 0.51308 0.53085 0.53753 0.55333 0.59655 Eigenvalues --- 0.62060 0.63699 1.25771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.92037564D-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: 0.45562 0.54438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.333265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779816 2.571935 2 9 0 -3.577691 -1.139199 1.743119 3 9 0 -7.049522 -1.127856 -1.420449 4 8 0 -0.882470 0.274151 -1.279916 5 7 0 -2.122115 2.064591 0.712153 6 7 0 1.551498 -1.020743 0.240378 7 7 0 -1.799236 2.770883 -0.407760 8 7 0 -3.447452 3.818511 0.734385 9 7 0 8.667857 0.997791 -1.656616 10 6 0 -1.573646 -0.217562 -0.146185 11 6 0 -0.893209 -1.575616 0.259522 12 6 0 -1.443054 0.809675 1.014511 13 6 0 -3.058495 -0.466918 -0.481489 14 6 0 -0.817702 -2.546693 -0.933200 15 6 0 0.479823 -1.401662 0.870029 16 6 0 -3.987531 -0.910851 0.464966 17 6 0 -3.547705 -0.259439 -1.777331 18 6 0 2.665978 -0.992373 1.062386 19 6 0 -5.327033 -1.140544 0.184232 20 6 0 -4.884659 -0.475837 -2.111443 21 6 0 -3.105007 2.705789 1.373417 22 6 0 2.426221 -1.373326 2.361539 23 6 0 -5.752037 -0.912986 -1.119034 24 6 0 3.961029 -0.571660 0.497266 25 6 0 -2.625284 3.807666 -0.347735 26 6 0 5.140661 -0.577577 1.264730 27 6 0 4.032647 -0.150442 -0.842997 28 6 0 6.350615 -0.175583 0.717259 29 6 0 5.237868 0.253521 -1.401945 30 6 0 6.408399 0.244304 -0.624104 31 6 0 7.654296 0.659664 -1.193573 32 1 0 -1.532784 -2.017348 1.027976 33 1 0 -0.384587 1.023914 1.175013 34 1 0 -1.874198 0.421611 1.936210 35 1 0 -0.168685 -2.145083 -1.712378 36 1 0 -1.810731 -2.717984 -1.355543 37 1 0 -0.414600 -3.508382 -0.604818 38 1 0 -1.072615 1.231526 -1.347339 39 1 0 -2.850944 0.073833 -2.536595 40 1 0 -6.007275 -1.482862 0.954281 41 1 0 -5.250600 -0.311718 -3.118327 42 1 0 -3.526814 2.336770 2.297453 43 1 0 3.115724 -1.435901 3.190227 44 1 0 -2.626779 4.576570 -1.107844 45 1 0 5.120126 -0.901489 2.299368 46 1 0 3.127966 -0.143585 -1.438527 47 1 0 7.252038 -0.185715 1.319895 48 1 0 5.279110 0.576791 -2.436326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665518 4.289582 6.325971 0.000000 5 N 5.154520 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346105 8.760557 3.148371 4.820507 7 N 6.013206 4.803949 6.617492 2.799069 1.362829 8 N 7.242642 5.060968 6.487278 4.816537 2.198464 9 N 9.384216 12.887139 15.862224 9.585108 11.098316 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742059 2.980882 6.412140 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921287 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158676 7.874788 3.047368 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282385 10.028648 4.436434 5.691532 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043829 3.891535 6.169419 4.229978 1.347027 22 C 1.723894 6.040216 10.205557 5.188623 5.935243 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662020 11.190140 5.228121 6.633298 25 C 7.157725 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749510 12.494541 6.593843 7.748181 27 C 4.999936 8.098326 11.140165 4.952732 6.723538 28 C 6.100935 10.027572 13.602952 7.517212 8.763878 29 C 6.319800 9.462831 12.364809 6.121589 7.868846 30 C 6.794755 10.355666 13.551112 7.320365 8.824324 31 C 8.222136 11.748089 14.813810 8.545902 10.059017 32 H 2.777836 2.337567 6.100851 3.316661 4.136337 33 H 3.336466 3.898424 7.469129 2.614710 2.077559 34 H 3.494506 2.318470 6.360188 3.368789 2.063774 35 H 4.399890 4.957175 6.961745 2.559142 5.235991 36 H 4.789104 3.900822 5.475184 3.133730 5.219708 37 H 3.803849 4.596845 7.096080 3.870687 5.975622 38 H 5.272834 4.631055 6.426153 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879262 40 H 6.968348 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486971 42 H 5.952682 3.520260 6.183519 4.903522 2.135518 43 H 2.455652 6.854485 11.166264 6.236346 6.769731 44 H 8.089694 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718827 12.727475 7.086929 7.985421 46 H 4.934413 7.488655 10.224988 4.035251 6.088088 47 H 6.797116 10.879856 14.592180 8.552234 9.659605 48 H 7.142876 9.942600 12.487313 6.276459 8.179523 6 7 8 9 10 6 N 0.000000 7 N 5.101366 0.000000 8 N 6.975093 2.262440 0.000000 9 N 7.636467 10.689412 12.667046 0.000000 10 C 3.249777 3.008341 4.536125 10.423380 0.000000 11 C 2.506958 4.489789 5.987175 10.085038 1.572229 12 C 3.594030 2.448685 3.626179 10.459485 1.555469 13 C 4.698919 3.474841 4.471525 11.875758 1.542525 14 C 3.052690 5.432873 7.086060 10.151972 2.572100 15 C 1.300018 4.923108 6.533918 8.898607 2.579053 16 C 5.544669 4.370978 4.767718 12.973159 2.584762 17 C 5.536479 3.757089 4.790453 12.280682 2.561114 18 C 1.385124 6.021758 7.786284 6.883042 4.476091 19 C 6.879803 5.300478 5.331765 14.276489 3.879303 20 C 6.874016 4.792030 5.348432 13.639982 3.858983 21 C 6.070738 2.209495 1.328074 12.275939 3.633213 22 C 2.321374 6.534368 8.006424 7.792675 4.860391 23 C 7.429753 5.449902 5.579725 14.555871 4.346148 24 C 2.464449 6.721036 8.614837 5.408938 5.583192 25 C 6.411312 1.326980 1.359066 11.710833 4.165216 26 C 3.758694 7.884895 9.662429 4.843259 6.870386 27 C 2.843805 6.537158 8.613513 4.844128 5.649829 28 C 4.896247 8.738845 10.580888 3.518763 7.971274 29 C 4.232056 7.539652 9.628491 3.519036 6.942303 30 C 5.092854 8.590442 10.571577 2.595953 8.009667 31 C 6.490310 9.718231 11.702313 1.164493 9.328529 32 H 3.335615 5.005945 6.148934 10.970468 2.149314 33 H 2.966916 2.749237 4.169540 9.485017 2.168106 34 H 4.085538 3.319472 3.931722 11.152367 2.198918 35 H 2.834859 5.341110 7.231972 9.378979 2.853457 36 H 4.090498 5.570106 7.054957 11.121980 2.787628 37 H 3.281501 6.433135 8.042078 10.193277 3.518982 38 H 3.805198 1.944327 4.082391 9.748183 1.947732 39 H 5.318945 3.593342 5.007768 11.589256 2.725888 40 H 7.606462 6.136538 5.891147 15.110590 4.740157 41 H 7.619197 5.362976 5.929041 14.056133 4.728900 42 H 6.426017 3.239006 2.155235 12.889434 4.038668 43 H 3.364635 7.402660 8.758726 7.761502 5.882702 44 H 7.113762 2.106051 2.154522 11.860760 5.001758 45 H 4.121744 8.288090 9.906107 5.643002 7.159264 46 H 2.464423 5.816693 7.978462 5.660450 4.876553 47 H 5.861637 9.677387 11.439218 3.502120 8.946680 48 H 4.859213 7.683235 9.834380 3.502684 7.268838 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831274 4.512451 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487072 5.952247 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642334 6.243916 4.770234 2.452319 23 C 5.093889 5.107534 2.803678 5.201076 6.559821 24 C 4.962668 5.601763 7.088205 5.365004 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732932 8.383774 6.649091 4.749559 27 C 5.245067 5.861354 7.107400 5.410734 4.137943 28 C 7.392063 7.861321 9.489637 7.728580 5.999401 29 C 6.610319 7.126239 8.378300 6.688113 5.526345 30 C 7.576700 8.040524 9.494643 7.752531 6.331639 31 C 8.953647 9.362687 10.795375 9.062189 7.744713 32 H 1.093025 2.828479 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561226 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776303 39 H 3.791000 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623699 6.488153 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137685 2.884443 3.975236 6.451714 5.662733 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385579 6.903208 8.649385 6.958017 4.881147 46 H 4.593901 5.274497 6.268394 4.647427 3.731602 47 H 8.330742 8.757207 10.470489 8.704674 6.895201 48 H 7.070925 7.559762 8.627072 7.013320 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871030 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831999 4.349227 6.861299 4.598461 5.043229 22 C 6.704258 7.352468 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955859 7.851902 1.474285 9.310732 9.222838 25 C 4.978012 4.408622 7.281915 5.662792 5.154011 26 C 9.169219 9.211029 2.517350 10.538360 10.579032 27 C 8.161632 7.638495 2.491409 9.467794 9.012945 28 C 10.367330 10.208171 3.789829 11.729567 11.589783 29 C 9.484150 8.808538 3.773565 10.773881 10.173539 30 C 10.516454 10.035323 4.287112 11.844475 11.413322 31 C 11.863785 11.254792 5.718556 13.177784 12.623677 32 H 2.750835 3.875551 4.322194 3.984597 4.844303 33 H 4.150745 4.513163 3.658422 5.485827 5.770675 34 H 2.899343 4.129751 4.834886 4.175144 5.123649 35 H 4.565932 3.870097 4.130783 5.587019 5.018570 36 H 3.364289 3.039642 5.372620 4.150133 3.879128 37 H 4.545046 4.663343 4.312752 5.510105 5.607823 38 H 4.046105 2.921291 4.972885 5.106124 4.246248 39 H 3.357201 1.083064 6.672773 3.874097 2.149159 40 H 2.155457 3.874010 8.687784 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757301 4.831625 7.138576 4.449517 5.403042 43 H 7.626202 8.394164 2.219616 8.966794 9.645494 44 H 5.868319 4.968229 7.983503 6.453389 5.624238 45 H 9.290561 9.600156 2.749768 10.661805 10.942219 46 H 7.405557 6.685267 2.681126 8.666850 8.047693 47 H 11.295336 11.235332 4.663577 12.666272 12.615770 48 H 9.823502 8.890794 4.640229 11.059242 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129777 8.900011 0.000000 24 C 7.838251 2.544370 9.852542 0.000000 25 C 2.099198 7.726613 5.714546 7.954373 0.000000 26 C 8.875998 3.033873 11.155522 1.407326 9.063128 27 C 8.001041 3.787493 9.818234 1.406719 7.761440 28 C 9.906647 4.420307 12.263356 2.432158 9.877614 29 C 9.127969 4.971499 11.055261 2.432744 8.693243 30 C 10.027657 5.233406 12.225403 2.812985 9.715007 31 C 11.248941 6.641132 13.498464 4.244445 10.784022 32 H 4.989914 4.226923 4.861210 5.705581 6.084153 33 H 3.204490 3.880109 6.150101 4.678630 3.884426 34 H 2.655014 4.679349 5.114030 6.091553 4.152819 35 H 6.455624 4.891415 5.748386 4.940923 6.582732 36 H 6.208034 5.794529 4.341410 6.430617 6.653065 37 H 7.054618 4.629039 5.957242 5.383777 7.647077 38 H 3.702241 5.725634 5.152479 5.656113 3.169620 39 H 4.720163 7.344008 3.376333 7.484915 4.333998 40 H 5.113085 8.550803 2.165304 10.020292 6.412706 41 H 5.821056 9.491550 2.147122 9.899202 5.615852 42 H 1.080712 7.014808 5.213915 8.232098 3.158055 43 H 7.691027 1.079840 9.873214 2.951863 8.542327 44 H 3.144070 8.542288 6.316849 8.513511 1.081194 45 H 9.028990 2.735621 11.396909 2.167918 9.443235 46 H 7.407828 4.055269 8.918996 2.150473 7.064141 47 H 10.753234 5.077790 13.250783 3.414148 10.783764 48 H 9.451994 5.912820 11.208965 3.415002 8.790916 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753363 4.996343 6.856478 6.232674 7.070310 34 H 7.117408 6.553019 8.336068 7.858309 8.671105 35 H 6.285650 4.731344 7.230722 5.922879 7.081776 36 H 7.731043 6.403128 8.795902 7.649494 8.767226 37 H 6.553301 5.577679 7.656603 6.836500 7.786934 38 H 6.978578 5.312993 7.832424 6.386053 7.580452 39 H 8.873565 7.092419 9.763118 8.169982 9.456327 40 H 11.188941 10.286185 12.429104 11.619814 12.634215 41 H 11.280965 9.559384 12.219593 10.643000 11.935769 42 H 9.202448 8.555355 10.313706 9.738846 10.565149 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619120 8.170848 10.320251 8.979306 10.031799 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388476 3.254112 0.000000 34 H 10.032168 2.624876 1.777956 0.000000 35 H 8.326752 3.063759 4.292573 4.775865 0.000000 36 H 10.050944 2.499862 4.737025 4.549366 1.775348 37 H 9.100897 2.477809 4.869333 4.902255 1.773625 38 H 8.746979 4.050810 2.622737 3.475657 3.514517 39 H 10.606931 4.337828 4.556491 4.591402 3.577351 40 H 13.994364 4.506904 6.160136 4.655485 6.452809 41 H 13.083754 5.824359 6.625313 6.122599 5.582454 42 H 11.832885 4.954399 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729054 5.470122 5.943552 44 H 11.002273 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939126 7.127625 6.753677 46 H 4.603572 5.596178 4.531189 6.060523 3.866381 47 H 2.682162 8.978485 7.733190 9.167162 8.252328 48 H 2.681942 8.070492 6.731951 8.385283 6.132795 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842629 0.000000 39 H 3.204866 4.743396 2.432496 0.000000 40 H 4.946898 6.149109 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468374 7.230135 4.530913 5.380121 4.748304 43 H 6.824788 5.582180 6.726578 8.406957 9.393124 44 H 7.344236 8.397216 3.696229 4.729294 7.238566 45 H 8.043309 6.772251 7.496551 9.374207 11.223472 46 H 5.570022 4.956481 4.420873 6.082795 9.537915 47 H 9.782849 8.574495 8.855651 10.817122 13.327627 48 H 7.892369 7.243024 6.477575 8.146214 11.963314 41 42 43 44 45 41 H 0.000000 42 H 6.270295 0.000000 43 H 10.538360 7.691125 0.000000 44 H 5.901003 4.174065 9.359464 0.000000 45 H 11.715427 9.233412 2.257620 10.081308 0.000000 46 H 8.546951 8.024699 4.805787 7.450255 4.302904 47 H 13.267617 11.113154 4.708524 11.232288 2.452906 48 H 10.589116 10.151378 6.355255 8.959139 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350409248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1670. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000732 -0.000003309 -0.000002362 2 9 0.000000425 -0.000002854 -0.000000811 3 9 -0.000000159 0.000000814 -0.000000222 4 8 -0.000000281 0.000001575 0.000000671 5 7 -0.000000236 -0.000001201 0.000003212 6 7 0.000000140 -0.000000084 -0.000001557 7 7 -0.000000538 0.000000095 0.000004350 8 7 -0.000000538 -0.000001423 0.000005789 9 7 -0.000000405 0.000003468 -0.000000010 10 6 -0.000000123 -0.000000062 0.000000105 11 6 0.000000247 -0.000000496 -0.000001839 12 6 -0.000000015 -0.000001473 0.000001423 13 6 -0.000000110 0.000000118 0.000000019 14 6 0.000000193 0.000001118 -0.000003109 15 6 0.000000333 -0.000001105 -0.000001802 16 6 0.000000295 -0.000001166 -0.000000597 17 6 -0.000000129 0.000001806 0.000000565 18 6 0.000000245 -0.000001096 -0.000001549 19 6 0.000000243 -0.000001052 -0.000000450 20 6 -0.000000271 0.000002080 0.000000238 21 6 0.000000036 -0.000002530 0.000004152 22 6 0.000000570 -0.000002786 -0.000002063 23 6 -0.000000060 0.000000588 -0.000000037 24 6 0.000000109 -0.000000094 -0.000001316 25 6 -0.000000613 0.000000142 0.000005483 26 6 0.000000454 -0.000000925 -0.000001467 27 6 -0.000000067 0.000001759 -0.000000879 28 6 0.000000195 0.000000060 -0.000001456 29 6 -0.000000061 0.000002635 -0.000000281 30 6 -0.000000118 0.000001757 -0.000000598 31 6 -0.000000604 0.000002604 -0.000000139 32 1 0.000000489 -0.000001611 -0.000002302 33 1 0.000000026 -0.000001651 0.000001546 34 1 0.000000281 -0.000002847 0.000000962 35 1 0.000000022 0.000002223 -0.000002695 36 1 0.000000175 0.000001513 -0.000003182 37 1 0.000000415 0.000000706 -0.000004465 38 1 -0.000000396 0.000001593 0.000001909 39 1 -0.000000466 0.000002924 0.000000681 40 1 0.000000355 -0.000002173 -0.000000853 41 1 -0.000000501 0.000003344 0.000000558 42 1 0.000000018 -0.000003563 0.000003803 43 1 0.000000732 -0.000003789 -0.000002304 44 1 -0.000000885 0.000001091 0.000006627 45 1 0.000000476 -0.000002353 -0.000001882 46 1 -0.000000274 0.000002361 -0.000000583 47 1 0.000000178 -0.000000725 -0.000001342 48 1 -0.000000534 0.000003994 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000049 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 19 20 21 73 DE= 4.09D-11 DEPred=-1.33D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00241 0.00293 0.00327 0.00523 Eigenvalues --- 0.00698 0.00964 0.01399 0.01437 0.01483 Eigenvalues --- 0.01741 0.01763 0.01937 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02124 0.02133 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02405 Eigenvalues --- 0.02446 0.02636 0.02939 0.03768 0.04516 Eigenvalues --- 0.04785 0.04908 0.05335 0.05503 0.05585 Eigenvalues --- 0.05624 0.05813 0.05909 0.06555 0.07176 Eigenvalues --- 0.07962 0.08280 0.08398 0.09405 0.12514 Eigenvalues --- 0.13938 0.14812 0.15524 0.15987 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16031 Eigenvalues --- 0.16052 0.16080 0.16133 0.16379 0.17111 Eigenvalues --- 0.17808 0.18872 0.19445 0.20183 0.21977 Eigenvalues --- 0.22441 0.22764 0.22968 0.23966 0.23978 Eigenvalues --- 0.24242 0.24376 0.24876 0.24955 0.25001 Eigenvalues --- 0.25104 0.25605 0.25787 0.26183 0.26405 Eigenvalues --- 0.27880 0.28351 0.28913 0.29186 0.30509 Eigenvalues --- 0.31103 0.31955 0.33316 0.34338 0.34436 Eigenvalues --- 0.34547 0.34669 0.34725 0.34850 0.35149 Eigenvalues --- 0.35363 0.35434 0.35471 0.35541 0.35627 Eigenvalues --- 0.35666 0.35695 0.35807 0.35976 0.36165 Eigenvalues --- 0.36292 0.40708 0.41122 0.41350 0.41783 Eigenvalues --- 0.42204 0.42816 0.43992 0.44230 0.45219 Eigenvalues --- 0.45642 0.46267 0.46322 0.46968 0.47125 Eigenvalues --- 0.47202 0.48206 0.48712 0.49672 0.50651 Eigenvalues --- 0.51290 0.52988 0.53710 0.55342 0.59650 Eigenvalues --- 0.62154 0.63646 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.61277556D-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: 0.38379 0.61621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91034 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 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0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 -0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 0.00000 2.10398 A59 2.25214 0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 -0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 0.00000 -0.00000 0.00000 -0.00000 2.12477 A64 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 0.00000 -0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A73 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-0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.172353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779803 2.571943 2 9 0 -3.577694 -1.139195 1.743120 3 9 0 -7.049518 -1.127864 -1.420456 4 8 0 -0.882468 0.274150 -1.279913 5 7 0 -2.122119 2.064594 0.712150 6 7 0 1.551498 -1.020741 0.240382 7 7 0 -1.799237 2.770884 -0.407763 8 7 0 -3.447461 3.818510 0.734373 9 7 0 8.667857 0.997785 -1.656622 10 6 0 -1.573645 -0.217560 -0.146181 11 6 0 -0.893208 -1.575614 0.259530 12 6 0 -1.443057 0.809679 1.014512 13 6 0 -3.058494 -0.466919 -0.481488 14 6 0 -0.817701 -2.546694 -0.933190 15 6 0 0.479823 -1.401656 0.870036 16 6 0 -3.987531 -0.910851 0.464965 17 6 0 -3.547701 -0.259443 -1.777332 18 6 0 2.665980 -0.992369 1.062389 19 6 0 -5.327033 -1.140546 0.184229 20 6 0 -4.884654 -0.475844 -2.111446 21 6 0 -3.105016 2.705790 1.373409 22 6 0 2.426223 -1.373315 2.361544 23 6 0 -5.752033 -0.912992 -1.119038 24 6 0 3.961030 -0.571659 0.497266 25 6 0 -2.625289 3.807665 -0.347743 26 6 0 5.140669 -0.577611 1.264719 27 6 0 4.032641 -0.150409 -0.842987 28 6 0 6.350623 -0.175619 0.717246 29 6 0 5.237861 0.253553 -1.401936 30 6 0 6.408399 0.244301 -0.624107 31 6 0 7.654296 0.659659 -1.193578 32 1 0 -1.532783 -2.017343 1.027985 33 1 0 -0.384591 1.023919 1.175016 34 1 0 -1.874201 0.421617 1.936212 35 1 0 -0.168684 -2.145086 -1.712368 36 1 0 -1.810730 -2.717987 -1.355532 37 1 0 -0.414598 -3.508382 -0.604805 38 1 0 -1.072614 1.231525 -1.347339 39 1 0 -2.850939 0.073828 -2.536595 40 1 0 -6.007276 -1.482864 0.954277 41 1 0 -5.250593 -0.311727 -3.118332 42 1 0 -3.526825 2.336771 2.297444 43 1 0 3.115726 -1.435884 3.190233 44 1 0 -2.626783 4.576568 -1.107853 45 1 0 5.120141 -0.901553 2.299348 46 1 0 3.127953 -0.143526 -1.438507 47 1 0 7.252052 -0.185778 1.319872 48 1 0 5.279097 0.576848 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665516 4.289583 6.325971 0.000000 5 N 5.154519 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148370 4.820510 7 N 6.013204 4.803949 6.617495 2.799070 1.362829 8 N 7.242643 5.060965 6.487274 4.816536 2.198464 9 N 9.384216 12.887143 15.862220 9.585106 11.098321 10 C 3.910797 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098059 6.397108 2.406580 3.868617 12 C 3.742058 2.980882 6.412141 2.421866 1.458547 13 C 5.065581 2.381261 4.152925 2.433465 2.951292 14 C 3.921287 4.094051 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047367 4.337041 16 C 5.270048 1.361538 3.602454 3.753698 3.520531 17 C 6.310325 3.628835 3.625498 2.763262 3.692012 18 C 2.552559 6.282389 10.028648 4.436432 5.691535 19 C 6.573657 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155891 4.696607 21 C 6.043830 3.891533 6.169415 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188620 5.935244 23 C 7.538968 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662024 11.190138 5.228119 6.633303 25 C 7.157724 5.454376 6.714459 4.048714 2.101155 26 C 4.723088 8.749520 12.494543 6.593848 7.748204 27 C 4.999936 8.098324 11.140158 4.952721 6.723522 28 C 6.100935 10.027582 13.602953 7.517216 8.763900 29 C 6.319800 9.462829 12.364802 6.121580 7.868833 30 C 6.794755 10.355670 13.551109 7.320363 8.824329 31 C 8.222135 11.748092 14.813806 8.545900 10.059022 32 H 2.777836 2.337568 6.100853 3.316661 4.136336 33 H 3.336463 3.898425 7.469130 2.614710 2.077559 34 H 3.494507 2.318471 6.360190 3.368789 2.063774 35 H 4.399890 4.957173 6.961740 2.559143 5.235991 36 H 4.789105 3.900819 5.475181 3.133732 5.219708 37 H 3.803851 4.596844 7.096078 3.870688 5.975622 38 H 5.272832 4.631056 6.426153 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968353 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775307 5.486971 42 H 5.952684 3.520256 6.183514 4.903520 2.135518 43 H 2.455652 6.854490 11.166267 6.236343 6.769731 44 H 8.089693 6.457727 7.224877 4.645754 3.142787 45 H 4.451947 8.718842 12.727481 7.086939 7.985459 46 H 4.934413 7.488646 10.224978 4.035230 6.088052 47 H 6.797116 10.879869 14.592184 8.552241 9.659636 48 H 7.142876 9.942595 12.487303 6.276445 8.179497 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636467 10.689415 12.667054 0.000000 10 C 3.249777 3.008342 4.536124 10.423381 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594033 2.448685 3.626179 10.459489 1.555469 13 C 4.698919 3.474843 4.471522 11.875756 1.542525 14 C 3.052689 5.432875 7.086058 10.151969 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767715 12.973159 2.584762 17 C 5.536477 3.757091 4.790449 12.280678 2.561113 18 C 1.385124 6.021760 7.786289 6.883042 4.476091 19 C 6.879804 5.300480 5.331762 14.276489 3.879303 20 C 6.874014 4.792032 5.348428 13.639977 3.858983 21 C 6.070742 2.209495 1.328074 12.275948 3.633212 22 C 2.321374 6.534368 8.006428 7.792674 4.860391 23 C 7.429752 5.449904 5.579722 14.555868 4.346148 24 C 2.464449 6.721038 8.614844 5.408937 5.583193 25 C 6.411314 1.326980 1.359066 11.710838 4.165216 26 C 3.758694 7.884917 9.662459 4.843259 6.870393 27 C 2.843806 6.537138 8.613495 4.844128 5.649822 28 C 4.896247 8.738865 10.580917 3.518763 7.971280 29 C 4.232057 7.539635 9.628476 3.519036 6.942297 30 C 5.092854 8.590444 10.571585 2.595953 8.009667 31 C 6.490310 9.718234 11.702322 1.164493 9.328529 32 H 3.335615 5.005946 6.148933 10.970467 2.149315 33 H 2.966920 2.749236 4.169541 9.485023 2.168106 34 H 4.085542 3.319472 3.931722 11.152373 2.198918 35 H 2.834857 5.341111 7.231970 9.378976 2.853457 36 H 4.090497 5.570108 7.054954 11.121978 2.787628 37 H 3.281499 6.433136 8.042077 10.193274 3.518982 38 H 3.805197 1.944328 4.082390 9.748182 1.947732 39 H 5.318942 3.593343 5.007765 11.589250 2.725888 40 H 7.606463 6.136540 5.891144 15.110591 4.740157 41 H 7.619194 5.362978 5.929037 14.056126 4.728900 42 H 6.426022 3.239005 2.155235 12.889445 4.038666 43 H 3.364635 7.402658 8.758728 7.761501 5.882701 44 H 7.113764 2.106051 2.154522 11.860764 5.001757 45 H 4.121742 8.288127 9.906156 5.643002 7.159276 46 H 2.464424 5.816651 7.978421 5.660450 4.876537 47 H 5.861636 9.677418 11.439261 3.502120 8.946690 48 H 4.859214 7.683203 9.834348 3.502684 7.268827 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171585 3.120349 1.398557 3.831272 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487076 5.952247 4.305147 2.232441 19 C 4.455756 4.424706 2.458297 4.853859 5.853041 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474995 22 C 3.934210 4.642336 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601767 7.088205 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197910 6.732951 8.383780 6.649080 4.749559 27 C 5.245068 5.861342 7.107394 5.410742 4.137944 28 C 7.392062 7.861338 9.489642 7.728571 5.999400 29 C 6.610320 7.126231 8.378294 6.688119 5.526346 30 C 7.576699 8.040528 9.494643 7.752529 6.331639 31 C 8.953647 9.362691 10.795374 9.062187 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791000 3.890241 2.135170 3.684033 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975232 6.451711 5.662735 43 H 4.967907 5.528003 7.248546 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385576 6.903237 8.649394 6.958000 4.881146 46 H 4.593903 5.274470 6.268380 4.647445 3.731602 47 H 8.330740 8.757231 10.470496 8.704661 6.895201 48 H 7.070925 7.559744 8.627061 7.013332 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831996 4.349223 6.861305 4.598458 5.043225 22 C 6.704261 7.352467 1.374921 8.056541 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851900 1.474285 9.310733 9.222835 25 C 4.978011 4.408620 7.281918 5.662792 5.154010 26 C 9.169226 9.211031 2.517350 10.538365 10.579033 27 C 8.161628 7.638486 2.491409 9.467789 9.012937 28 C 10.367336 10.208172 3.789829 11.729572 11.589784 29 C 9.484146 8.808530 3.773565 10.773877 10.173531 30 C 10.516455 10.035319 4.287112 11.844475 11.413318 31 C 11.863785 11.254788 5.718556 13.177784 12.623672 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899345 4.129752 4.834891 4.175146 5.123650 35 H 4.565930 3.870094 4.130781 5.587016 5.018566 36 H 3.364285 3.039642 5.372618 4.150129 3.879126 37 H 4.545044 4.663343 4.312750 5.510103 5.607821 38 H 4.046105 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757296 4.831621 7.138583 4.449512 5.403037 43 H 7.626205 8.394163 2.219616 8.966798 9.645494 44 H 5.868318 4.968228 7.983505 6.453389 5.624237 45 H 9.290573 9.600162 2.749768 10.661815 10.942223 46 H 7.405546 6.685253 2.681126 8.666840 8.047680 47 H 11.295345 11.235336 4.663577 12.666280 12.615772 48 H 9.823494 8.890782 4.640229 11.059234 10.223283 21 22 23 24 25 21 C 0.000000 22 C 6.943350 0.000000 23 C 5.129774 8.900013 0.000000 24 C 7.838259 2.544370 9.852541 0.000000 25 C 2.099198 7.726614 5.714545 7.954377 0.000000 26 C 8.876027 3.033874 11.155526 1.407326 9.063155 27 C 8.001026 3.787492 9.818227 1.406719 7.761420 28 C 9.906674 4.420307 12.263359 2.432158 9.877639 29 C 9.127957 4.971498 11.055254 2.432743 8.693225 30 C 10.027665 5.233405 12.225400 2.812985 9.715012 31 C 11.248949 6.641132 13.498461 4.244444 10.784027 32 H 4.989912 4.226923 4.861211 5.705580 6.084153 33 H 3.204491 3.880110 6.150102 4.678636 3.884426 34 H 2.655014 4.679352 5.114031 6.091559 4.152819 35 H 6.455623 4.891414 5.748381 4.940921 6.582732 36 H 6.208031 5.794529 4.341407 6.430614 6.653065 37 H 7.054617 4.629038 5.957240 5.383774 7.647076 38 H 3.702240 5.725632 5.152479 5.656113 3.169619 39 H 4.720160 7.344006 3.376333 7.484912 4.333997 40 H 5.113082 8.550807 2.165304 10.020294 6.412706 41 H 5.821052 9.491550 2.147123 9.899198 5.615850 42 H 1.080712 7.014815 5.213910 8.232107 3.158055 43 H 7.691030 1.079840 9.873216 2.951862 8.542326 44 H 3.144070 8.542288 6.316849 8.513514 1.081194 45 H 9.029036 2.735622 11.396915 2.167918 9.443278 46 H 7.407792 4.055268 8.918985 2.150473 7.064097 47 H 10.753273 5.077790 13.250787 3.414148 10.783802 48 H 9.451968 5.912819 11.208954 3.415002 8.790881 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543415 8.420619 33 H 5.753385 4.996330 6.856497 6.232665 7.070316 34 H 7.117427 6.553010 8.336085 7.858302 8.671110 35 H 6.285639 4.731352 7.230712 5.922885 7.081773 36 H 7.731033 6.403135 8.795893 7.649499 8.767224 37 H 6.553284 5.577691 7.656588 6.836509 7.786931 38 H 6.978589 5.312978 7.832433 6.386040 7.580451 39 H 8.873566 7.092409 9.763117 8.169972 9.456322 40 H 11.188948 10.286181 12.429110 11.619811 12.634216 41 H 11.280965 9.559375 12.219591 10.642990 11.935763 42 H 9.202478 8.555343 10.313735 9.738837 10.565159 43 H 2.923120 4.331286 4.262451 5.333448 5.311677 44 H 9.619146 8.170825 10.320275 8.979285 10.031802 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388481 3.254111 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326749 3.063759 4.292575 4.775866 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100894 2.477809 4.869334 4.902255 1.773625 38 H 8.746978 4.050810 2.622736 3.475658 3.514518 39 H 10.606925 4.337829 4.556490 4.591402 3.577349 40 H 13.994365 4.506905 6.160136 4.655486 6.452806 41 H 13.083747 5.824361 6.625312 6.122600 5.582450 42 H 11.832895 4.954396 3.585675 2.555282 6.887870 43 H 6.648888 5.159656 4.729054 5.470124 5.943552 44 H 11.002277 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864601 5.939161 7.127656 6.753659 46 H 4.603572 5.596180 4.531158 6.060500 3.866402 47 H 2.682162 8.978483 7.733218 9.167186 8.252314 48 H 2.681942 8.070494 6.731931 8.385268 6.132808 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743396 2.432495 0.000000 40 H 4.946893 6.149107 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748299 43 H 6.824788 5.582181 6.726575 8.406954 9.393129 44 H 7.344237 8.397216 3.696229 4.729293 7.238566 45 H 8.043293 6.772222 7.496570 9.374211 11.223482 46 H 5.570038 4.956509 4.420842 6.082779 9.537907 47 H 9.782836 8.574474 8.855666 10.817124 13.327636 48 H 7.892380 7.243043 6.477553 8.146200 11.963307 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691130 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715429 9.233459 2.257624 10.081352 0.000000 46 H 8.546938 8.024667 4.805785 7.450208 4.302904 47 H 13.267617 11.113195 4.708525 11.232327 2.452907 48 H 10.589103 10.151355 6.355253 8.959100 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350759413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2143 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000650 -0.000003314 -0.000002366 2 9 0.000000486 -0.000002868 -0.000000754 3 9 -0.000000035 0.000000824 -0.000000187 4 8 -0.000000243 0.000001551 0.000000605 5 7 -0.000000212 -0.000001248 0.000003205 6 7 0.000000163 -0.000000158 -0.000001432 7 7 -0.000000425 0.000000328 0.000003886 8 7 -0.000000407 -0.000001601 0.000005802 9 7 -0.000000439 0.000003468 0.000000007 10 6 0.000000068 -0.000000080 0.000000078 11 6 0.000000252 -0.000000455 -0.000001807 12 6 0.000000080 -0.000001669 0.000001452 13 6 0.000000020 0.000000215 0.000000025 14 6 0.000000220 0.000001083 -0.000003124 15 6 0.000000388 -0.000001093 -0.000001856 16 6 0.000000137 -0.000001253 -0.000000356 17 6 -0.000000349 0.000001816 0.000000263 18 6 0.000000336 -0.000000967 -0.000001681 19 6 0.000000143 -0.000001052 -0.000000543 20 6 -0.000000316 0.000002046 0.000000348 21 6 -0.000000342 -0.000002173 0.000004325 22 6 0.000000600 -0.000002821 -0.000002122 23 6 -0.000000054 0.000000641 -0.000000175 24 6 0.000000188 -0.000000101 -0.000001273 25 6 -0.000000621 0.000000002 0.000005692 26 6 0.000000201 -0.000000941 -0.000001518 27 6 -0.000000157 0.000001679 -0.000000718 28 6 0.000000105 -0.000000070 -0.000001062 29 6 -0.000000353 0.000002603 -0.000000452 30 6 -0.000000137 0.000001772 -0.000000642 31 6 -0.000000233 0.000002713 -0.000000314 32 1 0.000000426 -0.000001612 -0.000002293 33 1 0.000000029 -0.000001615 0.000001548 34 1 0.000000219 -0.000002884 0.000001026 35 1 0.000000019 0.000002235 -0.000002688 36 1 0.000000162 0.000001512 -0.000003177 37 1 0.000000401 0.000000738 -0.000004461 38 1 -0.000000414 0.000001623 0.000001962 39 1 -0.000000443 0.000002916 0.000000710 40 1 0.000000379 -0.000002173 -0.000000839 41 1 -0.000000477 0.000003344 0.000000601 42 1 0.000000033 -0.000003592 0.000003796 43 1 0.000000740 -0.000003794 -0.000002284 44 1 -0.000000866 0.000001046 0.000006635 45 1 0.000000522 -0.000002283 -0.000001935 46 1 -0.000000209 0.000002348 -0.000000579 47 1 0.000000256 -0.000000678 -0.000001321 48 1 -0.000000493 0.000003995 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 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 19 20 21 74 DE= -8.19D-12 DEPred=-1.17D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00241 0.00304 0.00345 0.00531 Eigenvalues --- 0.00700 0.00964 0.01400 0.01425 0.01476 Eigenvalues --- 0.01742 0.01756 0.01933 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02104 0.02124 0.02132 Eigenvalues --- 0.02139 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02278 0.02407 Eigenvalues --- 0.02446 0.02647 0.02934 0.03762 0.04619 Eigenvalues --- 0.04794 0.04921 0.05340 0.05506 0.05623 Eigenvalues --- 0.05625 0.05829 0.05880 0.06558 0.07184 Eigenvalues --- 0.07932 0.08285 0.08393 0.09406 0.12586 Eigenvalues --- 0.13967 0.14930 0.15607 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16031 Eigenvalues --- 0.16046 0.16085 0.16128 0.16417 0.17095 Eigenvalues --- 0.17789 0.18894 0.19561 0.20195 0.21984 Eigenvalues --- 0.22438 0.22761 0.23074 0.23998 0.24031 Eigenvalues --- 0.24203 0.24370 0.24876 0.24963 0.25016 Eigenvalues --- 0.25106 0.25610 0.25789 0.26198 0.26429 Eigenvalues --- 0.27851 0.28321 0.28900 0.29194 0.30708 Eigenvalues --- 0.31219 0.31875 0.32901 0.34341 0.34435 Eigenvalues --- 0.34545 0.34652 0.34732 0.34859 0.35143 Eigenvalues --- 0.35353 0.35435 0.35465 0.35540 0.35630 Eigenvalues --- 0.35666 0.35698 0.35787 0.35984 0.36141 Eigenvalues --- 0.36219 0.40787 0.41204 0.41411 0.41653 Eigenvalues --- 0.42143 0.42825 0.43940 0.44394 0.45218 Eigenvalues --- 0.45659 0.46280 0.46389 0.46961 0.47124 Eigenvalues --- 0.47215 0.48199 0.48754 0.49657 0.50871 Eigenvalues --- 0.51317 0.53106 0.53760 0.55348 0.59688 Eigenvalues --- 0.61934 0.63683 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.04920814D-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: 0.60093 0.39907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 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D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 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=-3.286221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779807 2.571940 2 9 0 -3.577693 -1.139197 1.743119 3 9 0 -7.049519 -1.127862 -1.420454 4 8 0 -0.882468 0.274151 -1.279914 5 7 0 -2.122118 2.064593 0.712152 6 7 0 1.551498 -1.020741 0.240381 7 7 0 -1.799238 2.770884 -0.407761 8 7 0 -3.447458 3.818510 0.734378 9 7 0 8.667857 0.997786 -1.656620 10 6 0 -1.573645 -0.217560 -0.146183 11 6 0 -0.893208 -1.575614 0.259527 12 6 0 -1.443056 0.809678 1.014512 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817701 -2.546693 -0.933194 15 6 0 0.479823 -1.401658 0.870033 16 6 0 -3.987531 -0.910851 0.464965 17 6 0 -3.547703 -0.259441 -1.777331 18 6 0 2.665979 -0.992371 1.062388 19 6 0 -5.327033 -1.140546 0.184230 20 6 0 -4.884655 -0.475841 -2.111445 21 6 0 -3.105013 2.705790 1.373413 22 6 0 2.426222 -1.373319 2.361542 23 6 0 -5.752034 -0.912990 -1.119037 24 6 0 3.961030 -0.571659 0.497266 25 6 0 -2.625288 3.807665 -0.347740 26 6 0 5.140666 -0.577597 1.264723 27 6 0 4.032644 -0.150422 -0.842991 28 6 0 6.350620 -0.175605 0.717251 29 6 0 5.237864 0.253540 -1.401940 30 6 0 6.408400 0.244302 -0.624106 31 6 0 7.654296 0.659660 -1.193576 32 1 0 -1.532783 -2.017344 1.027981 33 1 0 -0.384590 1.023918 1.175015 34 1 0 -1.874200 0.421615 1.936211 35 1 0 -0.168684 -2.145085 -1.712372 36 1 0 -1.810730 -2.717985 -1.355537 37 1 0 -0.414598 -3.508382 -0.604810 38 1 0 -1.072614 1.231526 -1.347339 39 1 0 -2.850941 0.073830 -2.536595 40 1 0 -6.007276 -1.482864 0.954279 41 1 0 -5.250596 -0.311724 -3.118330 42 1 0 -3.526821 2.336770 2.297448 43 1 0 3.115726 -1.435891 3.190230 44 1 0 -2.626783 4.576569 -1.107849 45 1 0 5.120135 -0.901527 2.299356 46 1 0 3.127958 -0.143549 -1.438515 47 1 0 7.252047 -0.185753 1.319881 48 1 0 5.279102 0.576825 -2.436317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665517 4.289582 6.325971 0.000000 5 N 5.154519 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346106 8.760556 3.148370 4.820510 7 N 6.013205 4.803949 6.617494 2.799070 1.362829 8 N 7.242642 5.060966 6.487275 4.816536 2.198464 9 N 9.384216 12.887141 15.862221 9.585107 11.098320 10 C 3.910797 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742059 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921287 4.094051 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874788 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282387 10.028647 4.436433 5.691535 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043829 3.891533 6.169417 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188621 5.935244 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662022 11.190139 5.228120 6.633302 25 C 7.157725 5.454375 6.714459 4.048715 2.101155 26 C 4.723088 8.749516 12.494542 6.593846 7.748196 27 C 4.999936 8.098324 11.140161 4.952725 6.723529 28 C 6.100935 10.027578 13.602952 7.517215 8.763892 29 C 6.319800 9.462830 12.364805 6.121584 7.868839 30 C 6.794755 10.355668 13.551110 7.320364 8.824329 31 C 8.222135 11.748091 14.813807 8.545901 10.059021 32 H 2.777836 2.337567 6.100851 3.316661 4.136336 33 H 3.336464 3.898424 7.469130 2.614710 2.077559 34 H 3.494507 2.318470 6.360189 3.368789 2.063774 35 H 4.399890 4.957173 6.961742 2.559143 5.235991 36 H 4.789105 3.900820 5.475182 3.133731 5.219708 37 H 3.803850 4.596844 7.096078 3.870688 5.975622 38 H 5.272832 4.631055 6.426154 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343985 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952683 3.520257 6.183516 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236344 6.769731 44 H 8.089693 6.457726 7.224877 4.645755 3.142787 45 H 4.451947 8.718836 12.727478 7.086935 7.985444 46 H 4.934413 7.488649 10.224982 4.035238 6.088067 47 H 6.797116 10.879864 14.592182 8.552238 9.659625 48 H 7.142876 9.942597 12.487307 6.276450 8.179509 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975095 2.262440 0.000000 9 N 7.636467 10.689415 12.667053 0.000000 10 C 3.249777 3.008341 4.536124 10.423381 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594032 2.448685 3.626179 10.459488 1.555469 13 C 4.698919 3.474842 4.471523 11.875757 1.542525 14 C 3.052689 5.432874 7.086058 10.151970 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544669 4.370978 4.767716 12.973159 2.584762 17 C 5.536478 3.757090 4.790451 12.280680 2.561114 18 C 1.385124 6.021760 7.786288 6.883042 4.476091 19 C 6.879803 5.300479 5.331763 14.276489 3.879303 20 C 6.874014 4.792031 5.348429 13.639979 3.858983 21 C 6.070741 2.209495 1.328074 12.275946 3.633212 22 C 2.321374 6.534368 8.006427 7.792674 4.860391 23 C 7.429752 5.449903 5.579723 14.555869 4.346148 24 C 2.464449 6.721038 8.614842 5.408937 5.583193 25 C 6.411314 1.326980 1.359066 11.710838 4.165215 26 C 3.758694 7.884910 9.662448 4.843259 6.870390 27 C 2.843806 6.537147 8.613503 4.844128 5.649825 28 C 4.896247 8.738858 10.580907 3.518763 7.971278 29 C 4.232057 7.539643 9.628484 3.519036 6.942300 30 C 5.092854 8.590445 10.571584 2.595953 8.009667 31 C 6.490310 9.718234 11.702320 1.164493 9.328529 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966919 2.749237 4.169541 9.485022 2.168106 34 H 4.085541 3.319472 3.931722 11.152371 2.198918 35 H 2.834858 5.341111 7.231971 9.378977 2.853457 36 H 4.090497 5.570107 7.054955 11.121978 2.787628 37 H 3.281499 6.433136 8.042077 10.193275 3.518982 38 H 3.805197 1.944328 4.082391 9.748183 1.947732 39 H 5.318943 3.593343 5.007767 11.589252 2.725888 40 H 7.606462 6.136539 5.891144 15.110590 4.740157 41 H 7.619195 5.362978 5.929039 14.056129 4.728900 42 H 6.426021 3.239006 2.155235 12.889442 4.038667 43 H 3.364635 7.402659 8.758728 7.761501 5.882702 44 H 7.113764 2.106051 2.154522 11.860764 5.001757 45 H 4.121743 8.288113 9.906138 5.643002 7.159272 46 H 2.464424 5.816669 7.978438 5.660450 4.876544 47 H 5.861636 9.677407 11.439246 3.502120 8.946686 48 H 4.859214 7.683217 9.834362 3.502684 7.268832 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487075 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853040 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642335 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601766 7.088205 5.365002 3.598146 25 C 5.687580 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732944 8.383778 6.649084 4.749559 27 C 5.245068 5.861347 7.107396 5.410739 4.137943 28 C 7.392063 7.861332 9.489640 7.728574 5.999401 29 C 6.610319 7.126235 8.378296 6.688116 5.526346 30 C 7.576700 8.040527 9.494643 7.752530 6.331639 31 C 8.953647 9.362690 10.795375 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217883 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791000 3.890241 2.135170 3.684033 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488154 41 H 5.656338 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975234 6.451712 5.662734 43 H 4.967907 5.528003 7.248546 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385577 6.903226 8.649391 6.958006 4.881147 46 H 4.593902 5.274481 6.268386 4.647438 3.731602 47 H 8.330741 8.757222 10.470493 8.704666 6.895201 48 H 7.070925 7.559752 8.627066 7.013327 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349225 6.861303 4.598459 5.043227 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851901 1.474285 9.310732 9.222836 25 C 4.978011 4.408621 7.281917 5.662792 5.154011 26 C 9.169223 9.211030 2.517350 10.538363 10.579033 27 C 8.161630 7.638490 2.491409 9.467791 9.012940 28 C 10.367333 10.208172 3.789829 11.729570 11.589784 29 C 9.484147 8.808533 3.773565 10.773879 10.173534 30 C 10.516455 10.035321 4.287112 11.844475 11.413320 31 C 11.863785 11.254790 5.718556 13.177784 12.623674 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658425 5.485827 5.770675 34 H 2.899344 4.129751 4.834889 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587017 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545045 4.663343 4.312751 5.510104 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831623 7.138580 4.449514 5.403039 43 H 7.626204 8.394163 2.219616 8.966796 9.645494 44 H 5.868318 4.968229 7.983505 6.453388 5.624237 45 H 9.290568 9.600160 2.749768 10.661811 10.942222 46 H 7.405550 6.685258 2.681126 8.666844 8.047685 47 H 11.295342 11.235334 4.663577 12.666277 12.615771 48 H 9.823497 8.890787 4.640229 11.059237 10.223288 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838257 2.544370 9.852541 0.000000 25 C 2.099198 7.726614 5.714545 7.954376 0.000000 26 C 8.876017 3.033874 11.155524 1.407326 9.063146 27 C 8.001033 3.787493 9.818230 1.406719 7.761429 28 C 9.906664 4.420307 12.263358 2.432158 9.877630 29 C 9.127963 4.971498 11.055257 2.432743 8.693234 30 C 10.027663 5.233405 12.225401 2.812985 9.715012 31 C 11.248947 6.641132 13.498462 4.244444 10.784027 32 H 4.989912 4.226923 4.861210 5.705581 6.084153 33 H 3.204490 3.880110 6.150101 4.678635 3.884426 34 H 2.655014 4.679351 5.114030 6.091557 4.152819 35 H 6.455624 4.891415 5.748383 4.940922 6.582732 36 H 6.208032 5.794529 4.341407 6.430615 6.653065 37 H 7.054617 4.629038 5.957240 5.383775 7.647076 38 H 3.702241 5.725632 5.152480 5.656113 3.169620 39 H 4.720162 7.344007 3.376333 7.484913 4.333998 40 H 5.113083 8.550805 2.165304 10.020293 6.412705 41 H 5.821054 9.491550 2.147122 9.899200 5.615851 42 H 1.080712 7.014812 5.213912 8.232104 3.158055 43 H 7.691029 1.079840 9.873215 2.951862 8.542327 44 H 3.144070 8.542289 6.316849 8.513514 1.081194 45 H 9.029019 2.735621 11.396913 2.167918 9.443262 46 H 7.407807 4.055268 8.918990 2.150473 7.064116 47 H 10.753259 5.077790 13.250786 3.414148 10.783788 48 H 9.451980 5.912820 11.208959 3.415002 8.790897 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431460 32 H 6.831094 6.161162 8.101642 7.543414 8.420619 33 H 5.753377 4.996336 6.856490 6.232669 7.070314 34 H 7.117420 6.553014 8.336079 7.858305 8.671109 35 H 6.285644 4.731348 7.230716 5.922882 7.081774 36 H 7.731037 6.403132 8.795896 7.649497 8.767225 37 H 6.553290 5.577686 7.656594 6.836505 7.786932 38 H 6.978585 5.312984 7.832430 6.386045 7.580451 39 H 8.873566 7.092413 9.763118 8.169977 9.456324 40 H 11.188945 10.286183 12.429107 11.619812 12.634215 41 H 11.280965 9.559379 12.219592 10.642994 11.935766 42 H 9.202467 8.555349 10.313724 9.738841 10.565156 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619137 8.170836 10.320267 8.979295 10.031803 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388480 3.254111 0.000000 34 H 10.032172 2.624875 1.777956 0.000000 35 H 8.326750 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100894 2.477809 4.869334 4.902254 1.773625 38 H 8.746979 4.050810 2.622736 3.475658 3.514518 39 H 10.606928 4.337829 4.556491 4.591402 3.577350 40 H 13.994364 4.506904 6.160136 4.655485 6.452807 41 H 13.083750 5.824360 6.625313 6.122599 5.582451 42 H 11.832892 4.954397 3.585674 2.555282 6.887871 43 H 6.648888 5.159655 4.729055 5.470123 5.943552 44 H 11.002278 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939148 7.127644 6.753666 46 H 4.603572 5.596180 4.531171 6.060510 3.866393 47 H 2.682162 8.978484 7.733208 9.167177 8.252320 48 H 2.681942 8.070493 6.731940 8.385274 6.132802 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204867 4.743396 2.432497 0.000000 40 H 4.946894 6.149107 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380119 4.748301 43 H 6.824788 5.582180 6.726576 8.406956 9.393127 44 H 7.344237 8.397216 3.696229 4.729294 7.238565 45 H 8.043299 6.772233 7.496562 9.374210 11.223478 46 H 5.570032 4.956498 4.420854 6.082785 9.537910 47 H 9.782841 8.574482 8.855660 10.817123 13.327632 48 H 7.892375 7.243035 6.477562 8.146206 11.963310 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538360 7.691129 0.000000 44 H 5.901003 4.174065 9.359463 0.000000 45 H 11.715428 9.233441 2.257622 10.081336 0.000000 46 H 8.546943 8.024680 4.805786 7.450228 4.302904 47 H 13.267617 11.113179 4.708524 11.232313 2.452907 48 H 10.589108 10.151366 6.355254 8.959118 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350724975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3076 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3052 1954. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 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 0.000000676 -0.000003316 -0.000002359 2 9 0.000000438 -0.000002864 -0.000000777 3 9 -0.000000080 0.000000825 -0.000000197 4 8 -0.000000278 0.000001540 0.000000638 5 7 -0.000000201 -0.000001260 0.000003214 6 7 0.000000186 -0.000000093 -0.000001477 7 7 -0.000000500 0.000000255 0.000004127 8 7 -0.000000477 -0.000001499 0.000005786 9 7 -0.000000494 0.000003440 0.000000031 10 6 0.000000001 -0.000000060 0.000000107 11 6 0.000000259 -0.000000491 -0.000001827 12 6 0.000000042 -0.000001574 0.000001442 13 6 -0.000000016 0.000000169 -0.000000006 14 6 0.000000213 0.000001096 -0.000003122 15 6 0.000000348 -0.000001114 -0.000001818 16 6 0.000000201 -0.000001225 -0.000000429 17 6 -0.000000263 0.000001818 0.000000379 18 6 0.000000331 -0.000001046 -0.000001650 19 6 0.000000184 -0.000001053 -0.000000494 20 6 -0.000000290 0.000002061 0.000000306 21 6 -0.000000168 -0.000002320 0.000004224 22 6 0.000000587 -0.000002782 -0.000002114 23 6 -0.000000065 0.000000611 -0.000000138 24 6 0.000000167 -0.000000092 -0.000001284 25 6 -0.000000611 0.000000056 0.000005585 26 6 0.000000224 -0.000000947 -0.000001504 27 6 -0.000000160 0.000001682 -0.000000710 28 6 0.000000113 -0.000000073 -0.000001045 29 6 -0.000000394 0.000002614 -0.000000473 30 6 -0.000000204 0.000001741 -0.000000595 31 6 -0.000000066 0.000002780 -0.000000386 32 1 0.000000462 -0.000001610 -0.000002297 33 1 0.000000034 -0.000001636 0.000001549 34 1 0.000000251 -0.000002864 0.000000993 35 1 0.000000020 0.000002229 -0.000002693 36 1 0.000000166 0.000001512 -0.000003180 37 1 0.000000407 0.000000723 -0.000004463 38 1 -0.000000422 0.000001607 0.000001938 39 1 -0.000000444 0.000002930 0.000000698 40 1 0.000000367 -0.000002175 -0.000000842 41 1 -0.000000485 0.000003343 0.000000587 42 1 0.000000024 -0.000003586 0.000003808 43 1 0.000000727 -0.000003788 -0.000002303 44 1 -0.000000876 0.000001072 0.000006633 45 1 0.000000513 -0.000002309 -0.000001938 46 1 -0.000000221 0.000002359 -0.000000585 47 1 0.000000263 -0.000000697 -0.000001330 48 1 -0.000000489 0.000004007 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001810 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 0.000000019 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 19 20 21 75 DE= 1.32D-11 DEPred=-3.29D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00239 0.00280 0.00325 0.00522 Eigenvalues --- 0.00699 0.00965 0.01401 0.01430 0.01477 Eigenvalues --- 0.01747 0.01770 0.01938 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02124 0.02132 Eigenvalues --- 0.02138 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02278 0.02406 Eigenvalues --- 0.02446 0.02642 0.02935 0.03767 0.04577 Eigenvalues --- 0.04801 0.04921 0.05341 0.05504 0.05597 Eigenvalues --- 0.05624 0.05819 0.05889 0.06558 0.07183 Eigenvalues --- 0.07985 0.08285 0.08394 0.09406 0.12531 Eigenvalues --- 0.13978 0.14847 0.15552 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16031 Eigenvalues --- 0.16048 0.16083 0.16127 0.16408 0.17110 Eigenvalues --- 0.17798 0.18893 0.19491 0.20178 0.21981 Eigenvalues --- 0.22438 0.22752 0.23001 0.23980 0.23994 Eigenvalues --- 0.24213 0.24373 0.24877 0.24958 0.25003 Eigenvalues --- 0.25110 0.25603 0.25788 0.26193 0.26420 Eigenvalues --- 0.27909 0.28347 0.28914 0.29201 0.30635 Eigenvalues --- 0.31285 0.31964 0.33267 0.34346 0.34438 Eigenvalues --- 0.34547 0.34677 0.34730 0.34858 0.35144 Eigenvalues --- 0.35368 0.35435 0.35464 0.35541 0.35631 Eigenvalues --- 0.35671 0.35701 0.35817 0.35984 0.36165 Eigenvalues --- 0.36270 0.40789 0.41209 0.41358 0.41648 Eigenvalues --- 0.42152 0.42823 0.43989 0.44346 0.45260 Eigenvalues --- 0.45659 0.46274 0.46339 0.46983 0.47126 Eigenvalues --- 0.47210 0.48218 0.48737 0.49666 0.50749 Eigenvalues --- 0.51308 0.53049 0.53736 0.55365 0.59707 Eigenvalues --- 0.62206 0.63654 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.55332073D-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: 0.80693 0.19307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.068597D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571941 2 9 0 -3.577694 -1.139198 1.743119 3 9 0 -7.049518 -1.127865 -1.420458 4 8 0 -0.882468 0.274154 -1.279912 5 7 0 -2.122120 2.064594 0.712153 6 7 0 1.551499 -1.020740 0.240381 7 7 0 -1.799239 2.770886 -0.407759 8 7 0 -3.447463 3.818508 0.734379 9 7 0 8.667859 0.997779 -1.656624 10 6 0 -1.573646 -0.217559 -0.146181 11 6 0 -0.893208 -1.575613 0.259528 12 6 0 -1.443058 0.809679 1.014513 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817700 -2.546691 -0.933193 15 6 0 0.479824 -1.401656 0.870034 16 6 0 -3.987531 -0.910852 0.464964 17 6 0 -3.547702 -0.259441 -1.777332 18 6 0 2.665980 -0.992369 1.062388 19 6 0 -5.327032 -1.140548 0.184228 20 6 0 -4.884654 -0.475841 -2.111446 21 6 0 -3.105018 2.705788 1.373413 22 6 0 2.426222 -1.373314 2.361543 23 6 0 -5.752033 -0.912992 -1.119039 24 6 0 3.961031 -0.571659 0.497266 25 6 0 -2.625291 3.807666 -0.347738 26 6 0 5.140667 -0.577599 1.264722 27 6 0 4.032644 -0.150421 -0.842991 28 6 0 6.350622 -0.175609 0.717249 29 6 0 5.237865 0.253538 -1.401941 30 6 0 6.408401 0.244298 -0.624108 31 6 0 7.654298 0.659655 -1.193579 32 1 0 -1.532782 -2.017343 1.027982 33 1 0 -0.384592 1.023919 1.175018 34 1 0 -1.874203 0.421615 1.936212 35 1 0 -0.168684 -2.145083 -1.712371 36 1 0 -1.810729 -2.717984 -1.355535 37 1 0 -0.414596 -3.508380 -0.604809 38 1 0 -1.072614 1.231528 -1.347336 39 1 0 -2.850940 0.073832 -2.536595 40 1 0 -6.007276 -1.482867 0.954276 41 1 0 -5.250594 -0.311724 -3.118332 42 1 0 -3.526827 2.336768 2.297447 43 1 0 3.115726 -1.435884 3.190232 44 1 0 -2.626786 4.576570 -1.107847 45 1 0 5.120137 -0.901530 2.299355 46 1 0 3.127958 -0.143547 -1.438514 47 1 0 7.252049 -0.185759 1.319878 48 1 0 5.279103 0.576824 -2.436318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665515 4.289582 6.325971 0.000000 5 N 5.154517 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148370 4.820512 7 N 6.013203 4.803949 6.617494 2.799070 1.362829 8 N 7.242640 5.060965 6.487274 4.816536 2.198464 9 N 9.384216 12.887144 15.862221 9.585108 11.098327 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742057 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094050 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047367 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573657 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043828 3.891533 6.169415 4.229977 1.347027 22 C 1.723894 6.040221 10.205558 5.188620 5.935244 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662024 11.190139 5.228120 6.633305 25 C 7.157722 5.454376 6.714459 4.048715 2.101155 26 C 4.723088 8.749519 12.494542 6.593846 7.748200 27 C 4.999936 8.098326 11.140160 4.952726 6.723533 28 C 6.100935 10.027580 13.602953 7.517215 8.763897 29 C 6.319800 9.462832 12.364804 6.121584 7.868843 30 C 6.794755 10.355671 13.551110 7.320365 8.824334 31 C 8.222136 11.748094 14.813808 8.545902 10.059027 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336462 3.898425 7.469130 2.614710 2.077559 34 H 3.494505 2.318471 6.360189 3.368789 2.063774 35 H 4.399891 4.957173 6.961740 2.559143 5.235991 36 H 4.789106 3.900819 5.475180 3.133732 5.219708 37 H 3.803852 4.596843 7.096077 3.870688 5.975622 38 H 5.272831 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968352 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952682 3.520257 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236342 6.769730 44 H 8.089691 6.457727 7.224877 4.645755 3.142787 45 H 4.451947 8.718838 12.727479 7.086935 7.985448 46 H 4.934413 7.488650 10.224981 4.035238 6.088069 47 H 6.797116 10.879867 14.592183 8.552239 9.659630 48 H 7.142876 9.942598 12.487306 6.276451 8.179513 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689421 12.667061 0.000000 10 C 3.249778 3.008342 4.536124 10.423383 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594035 2.448685 3.626179 10.459493 1.555469 13 C 4.698920 3.474842 4.471522 11.875758 1.542525 14 C 3.052688 5.432875 7.086058 10.151968 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767715 12.973161 2.584762 17 C 5.536478 3.757090 4.790449 12.280680 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476091 19 C 6.879804 5.300480 5.331762 14.276490 3.879303 20 C 6.874014 4.792032 5.348428 13.639979 3.858983 21 C 6.070743 2.209495 1.328074 12.275954 3.633212 22 C 2.321374 6.534367 8.006427 7.792675 4.860391 23 C 7.429752 5.449904 5.579722 14.555870 4.346148 24 C 2.464449 6.721041 8.614846 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710845 4.165216 26 C 3.758694 7.884913 9.662454 4.843259 6.870391 27 C 2.843806 6.537150 8.613507 4.844129 5.649826 28 C 4.896247 8.738862 10.580914 3.518764 7.971279 29 C 4.232057 7.539647 9.628489 3.519036 6.942301 30 C 5.092854 8.590449 10.571590 2.595953 8.009669 31 C 6.490310 9.718240 11.702328 1.164493 9.328531 32 H 3.335615 5.005945 6.148932 10.970468 2.149315 33 H 2.966922 2.749237 4.169541 9.485027 2.168106 34 H 4.085543 3.319472 3.931722 11.152376 2.198918 35 H 2.834857 5.341111 7.231971 9.378975 2.853457 36 H 4.090497 5.570108 7.054954 11.121977 2.787628 37 H 3.281497 6.433136 8.042077 10.193271 3.518982 38 H 3.805198 1.944328 4.082391 9.748186 1.947732 39 H 5.318943 3.593343 5.007765 11.589252 2.725888 40 H 7.606463 6.136540 5.891144 15.110592 4.740157 41 H 7.619194 5.362978 5.929037 14.056128 4.728900 42 H 6.426023 3.239006 2.155235 12.889451 4.038666 43 H 3.364635 7.402657 8.758727 7.761502 5.882701 44 H 7.113766 2.106051 2.154522 11.860772 5.001757 45 H 4.121743 8.288116 9.906144 5.643002 7.159273 46 H 2.464424 5.816670 7.978441 5.660450 4.876544 47 H 5.861636 9.677412 11.439253 3.502120 8.946688 48 H 4.859214 7.683221 9.834367 3.502684 7.268833 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474995 22 C 3.934210 4.642335 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601769 7.088205 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197910 6.732947 8.383779 6.649082 4.749559 27 C 5.245067 5.861350 7.107397 5.410738 4.137943 28 C 7.392062 7.861336 9.489641 7.728572 5.999401 29 C 6.610319 7.126238 8.378297 6.688115 5.526346 30 C 7.576700 8.040531 9.494644 7.752528 6.331639 31 C 8.953647 9.362695 10.795376 9.062186 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967907 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385577 6.903229 8.649392 6.958005 4.881146 46 H 4.593902 5.274483 6.268386 4.647438 3.731602 47 H 8.330740 8.757227 10.470495 8.704664 6.895201 48 H 7.070925 7.559755 8.627066 7.013326 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831996 4.349223 6.861306 4.598458 5.043225 22 C 6.704261 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851900 1.474285 9.310733 9.222836 25 C 4.978011 4.408620 7.281918 5.662792 5.154010 26 C 9.169224 9.211030 2.517350 10.538364 10.579033 27 C 8.161630 7.638489 2.491409 9.467791 9.012940 28 C 10.367335 10.208172 3.789829 11.729571 11.589784 29 C 9.484148 8.808533 3.773565 10.773879 10.173534 30 C 10.516456 10.035321 4.287112 11.844476 11.413320 31 C 11.863787 11.254790 5.718557 13.177785 12.623674 32 H 2.750837 3.875553 4.322194 3.984599 4.844304 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899344 4.129751 4.834891 4.175145 5.123650 35 H 4.565929 3.870094 4.130781 5.587015 5.018566 36 H 3.364285 3.039642 5.372618 4.150128 3.879126 37 H 4.545044 4.663343 4.312749 5.510103 5.607821 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831621 7.138583 4.449512 5.403037 43 H 7.626205 8.394163 2.219616 8.966797 9.645494 44 H 5.868318 4.968228 7.983506 6.453389 5.624237 45 H 9.290570 9.600160 2.749768 10.661812 10.942222 46 H 7.405550 6.685257 2.681126 8.666844 8.047684 47 H 11.295344 11.235335 4.663577 12.666278 12.615771 48 H 9.823498 8.890786 4.640229 11.059237 10.223287 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838261 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714545 7.954380 0.000000 26 C 8.876022 3.033874 11.155525 1.407326 9.063150 27 C 8.001037 3.787492 9.818229 1.406719 7.761432 28 C 9.906671 4.420307 12.263358 2.432158 9.877636 29 C 9.127968 4.971498 11.055256 2.432743 8.693238 30 C 10.027670 5.233405 12.225401 2.812985 9.715018 31 C 11.248955 6.641132 13.498463 4.244445 10.784034 32 H 4.989912 4.226923 4.861211 5.705580 6.084153 33 H 3.204491 3.880109 6.150101 4.678638 3.884426 34 H 2.655014 4.679352 5.114031 6.091561 4.152819 35 H 6.455623 4.891415 5.748381 4.940921 6.582732 36 H 6.208031 5.794529 4.341406 6.430614 6.653065 37 H 7.054616 4.629039 5.957240 5.383773 7.647077 38 H 3.702240 5.725631 5.152479 5.656114 3.169620 39 H 4.720160 7.344007 3.376333 7.484913 4.333997 40 H 5.113082 8.550807 2.165304 10.020294 6.412706 41 H 5.821052 9.491550 2.147122 9.899199 5.615850 42 H 1.080712 7.014814 5.213910 8.232109 3.158055 43 H 7.691029 1.079840 9.873216 2.951862 8.542325 44 H 3.144070 8.542288 6.316849 8.513517 1.081194 45 H 9.029024 2.735621 11.396913 2.167918 9.443266 46 H 7.407809 4.055268 8.918989 2.150473 7.064118 47 H 10.753266 5.077790 13.250786 3.414148 10.783795 48 H 9.451984 5.912820 11.208958 3.415002 8.790901 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831094 6.161162 8.101642 7.543414 8.420619 33 H 5.753381 4.996339 6.856495 6.232674 7.070319 34 H 7.117424 6.553017 8.336083 7.858309 8.671113 35 H 6.285642 4.731347 7.230714 5.922881 7.081772 36 H 7.731036 6.403131 8.795895 7.649496 8.767223 37 H 6.553287 5.577684 7.656591 6.836503 7.786929 38 H 6.978586 5.312985 7.832432 6.386047 7.580453 39 H 8.873565 7.092412 9.763118 8.169976 9.456324 40 H 11.188946 10.286183 12.429109 11.619813 12.634216 41 H 11.280965 9.559378 12.219592 10.642993 11.935765 42 H 9.202473 8.555353 10.313732 9.738847 10.565163 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619141 8.170838 10.320273 8.979300 10.031808 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388486 3.254111 0.000000 34 H 10.032177 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050941 2.499862 4.737025 4.549364 1.775348 37 H 9.100891 2.477809 4.869334 4.902254 1.773625 38 H 8.746981 4.050810 2.622736 3.475657 3.514518 39 H 10.606927 4.337829 4.556490 4.591402 3.577349 40 H 13.994366 4.506904 6.160136 4.655486 6.452805 41 H 13.083749 5.824361 6.625312 6.122599 5.582450 42 H 11.832900 4.954396 3.585674 2.555282 6.887870 43 H 6.648888 5.159656 4.729053 5.470124 5.943553 44 H 11.002284 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864602 5.939152 7.127648 6.753665 46 H 4.603572 5.596180 4.531174 6.060512 3.866393 47 H 2.682163 8.978483 7.733213 9.167182 8.252318 48 H 2.681942 8.070493 6.731944 8.385278 6.132801 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743396 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748299 43 H 6.824788 5.582181 6.726575 8.406955 9.393129 44 H 7.344237 8.397216 3.696229 4.729293 7.238566 45 H 8.043297 6.772230 7.496563 9.374210 11.223480 46 H 5.570031 4.956497 4.420855 6.082784 9.537910 47 H 9.782839 8.574478 8.855662 10.817123 13.327634 48 H 7.892374 7.243033 6.477563 8.146205 11.963310 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715428 9.233448 2.257623 10.081340 0.000000 46 H 8.546942 8.024683 4.805786 7.450230 4.302904 47 H 13.267617 11.113188 4.708524 11.232319 2.452907 48 H 10.589106 10.151371 6.355254 8.959122 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349855175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3329. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2158 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000686 -0.000003325 -0.000002374 2 9 0.000000450 -0.000002857 -0.000000798 3 9 -0.000000101 0.000000823 -0.000000197 4 8 -0.000000279 0.000001567 0.000000635 5 7 -0.000000223 -0.000001206 0.000003163 6 7 0.000000175 -0.000000108 -0.000001477 7 7 -0.000000543 0.000000205 0.000004167 8 7 -0.000000531 -0.000001437 0.000005831 9 7 -0.000000517 0.000003447 0.000000045 10 6 -0.000000009 -0.000000067 0.000000125 11 6 0.000000245 -0.000000467 -0.000001813 12 6 0.000000023 -0.000001555 0.000001445 13 6 -0.000000044 0.000000163 -0.000000010 14 6 0.000000212 0.000001091 -0.000003127 15 6 0.000000333 -0.000001104 -0.000001820 16 6 0.000000235 -0.000001217 -0.000000439 17 6 -0.000000248 0.000001807 0.000000411 18 6 0.000000347 -0.000001015 -0.000001637 19 6 0.000000189 -0.000001051 -0.000000478 20 6 -0.000000280 0.000002064 0.000000298 21 6 -0.000000093 -0.000002418 0.000004258 22 6 0.000000589 -0.000002801 -0.000002117 23 6 -0.000000067 0.000000620 -0.000000145 24 6 0.000000191 -0.000000091 -0.000001288 25 6 -0.000000530 0.000000014 0.000005522 26 6 0.000000182 -0.000000946 -0.000001529 27 6 -0.000000163 0.000001660 -0.000000670 28 6 0.000000101 -0.000000097 -0.000000946 29 6 -0.000000467 0.000002611 -0.000000524 30 6 -0.000000244 0.000001733 -0.000000578 31 6 0.000000044 0.000002805 -0.000000439 32 1 0.000000463 -0.000001611 -0.000002303 33 1 0.000000019 -0.000001636 0.000001550 34 1 0.000000258 -0.000002863 0.000000984 35 1 0.000000020 0.000002228 -0.000002693 36 1 0.000000170 0.000001514 -0.000003179 37 1 0.000000406 0.000000724 -0.000004462 38 1 -0.000000401 0.000001602 0.000001929 39 1 -0.000000451 0.000002919 0.000000701 40 1 0.000000362 -0.000002173 -0.000000840 41 1 -0.000000491 0.000003342 0.000000582 42 1 0.000000020 -0.000003573 0.000003808 43 1 0.000000727 -0.000003794 -0.000002305 44 1 -0.000000885 0.000001086 0.000006624 45 1 0.000000524 -0.000002293 -0.000001944 46 1 -0.000000207 0.000002351 -0.000000592 47 1 0.000000276 -0.000000677 -0.000001337 48 1 -0.000000471 0.000004005 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000032 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 19 20 21 76 Trust test= 0.00D+00 RLast= 8.42D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00242 0.00303 0.00343 0.00528 Eigenvalues --- 0.00698 0.00965 0.01403 0.01424 0.01477 Eigenvalues --- 0.01746 0.01764 0.01932 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02124 0.02132 Eigenvalues --- 0.02139 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02278 0.02407 Eigenvalues --- 0.02446 0.02652 0.02938 0.03764 0.04608 Eigenvalues --- 0.04790 0.04926 0.05341 0.05505 0.05605 Eigenvalues --- 0.05624 0.05827 0.05890 0.06557 0.07188 Eigenvalues --- 0.07945 0.08285 0.08391 0.09406 0.12568 Eigenvalues --- 0.13913 0.14913 0.15580 0.15990 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16031 Eigenvalues --- 0.16042 0.16086 0.16122 0.16415 0.17092 Eigenvalues --- 0.17796 0.18908 0.19535 0.20181 0.21981 Eigenvalues --- 0.22440 0.22750 0.23046 0.23987 0.24023 Eigenvalues --- 0.24215 0.24373 0.24878 0.24948 0.25005 Eigenvalues --- 0.25109 0.25606 0.25786 0.26199 0.26435 Eigenvalues --- 0.27918 0.28332 0.28902 0.29213 0.30685 Eigenvalues --- 0.31275 0.31938 0.33007 0.34358 0.34436 Eigenvalues --- 0.34546 0.34667 0.34730 0.34857 0.35139 Eigenvalues --- 0.35355 0.35435 0.35466 0.35541 0.35634 Eigenvalues --- 0.35674 0.35706 0.35816 0.35977 0.36147 Eigenvalues --- 0.36233 0.40832 0.41260 0.41353 0.41567 Eigenvalues --- 0.42131 0.42832 0.43978 0.44228 0.45256 Eigenvalues --- 0.45708 0.46278 0.46345 0.46963 0.47127 Eigenvalues --- 0.47201 0.48246 0.48694 0.49694 0.50793 Eigenvalues --- 0.51313 0.53062 0.53724 0.55383 0.59668 Eigenvalues --- 0.62083 0.63600 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.89809569D-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= 4.73510417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91034 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 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0.00000 -0.00000 -0.00000 2.10398 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 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0.00000 0.00000 -0.00001 -0.00001 0.00599 D103 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13611 -0.00000 0.00000 -0.00001 -0.00001 -3.13612 D105 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 0.00000 0.00000 0.00001 0.00001 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? 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=-6.729716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.779822 2.571926 2 9 0 -3.577689 -1.139208 1.743115 3 9 0 -7.049524 -1.127848 -1.420449 4 8 0 -0.882471 0.274159 -1.279915 5 7 0 -2.122115 2.064588 0.712165 6 7 0 1.551498 -1.020744 0.240372 7 7 0 -1.799238 2.770885 -0.407745 8 7 0 -3.447453 3.818506 0.734407 9 7 0 8.667862 0.997781 -1.656615 10 6 0 -1.573646 -0.217560 -0.146186 11 6 0 -0.893209 -1.575617 0.259513 12 6 0 -1.443053 0.809671 1.014515 13 6 0 -3.058495 -0.466914 -0.481490 14 6 0 -0.817702 -2.546686 -0.933215 15 6 0 0.479823 -1.401665 0.870021 16 6 0 -3.987530 -0.910853 0.464964 17 6 0 -3.547707 -0.259428 -1.777330 18 6 0 2.665978 -0.992375 1.062381 19 6 0 -5.327033 -1.140545 0.184230 20 6 0 -4.884661 -0.475824 -2.111441 21 6 0 -3.105007 2.705782 1.373433 22 6 0 2.426219 -1.373331 2.361533 23 6 0 -5.752038 -0.912979 -1.119034 24 6 0 3.961029 -0.571660 0.497263 25 6 0 -2.625287 3.807667 -0.347714 26 6 0 5.140649 -0.577520 1.264747 27 6 0 4.032661 -0.150500 -0.843017 28 6 0 6.350605 -0.175529 0.717276 29 6 0 5.237883 0.253460 -1.401964 30 6 0 6.408402 0.244299 -0.624105 31 6 0 7.654301 0.659656 -1.193573 32 1 0 -1.532784 -2.017353 1.027964 33 1 0 -0.384586 1.023909 1.175017 34 1 0 -1.874195 0.421602 1.936214 35 1 0 -0.168686 -2.145073 -1.712391 36 1 0 -1.810732 -2.717975 -1.355559 37 1 0 -0.414599 -3.508378 -0.604839 38 1 0 -1.072616 1.231534 -1.347333 39 1 0 -2.850948 0.073848 -2.536593 40 1 0 -6.007274 -1.482867 0.954278 41 1 0 -5.250604 -0.311700 -3.118324 42 1 0 -3.526812 2.336757 2.297468 43 1 0 3.115721 -1.435912 3.190221 44 1 0 -2.626784 4.576575 -1.107819 45 1 0 5.120104 -0.901381 2.299401 46 1 0 3.127988 -0.143686 -1.438561 47 1 0 7.252018 -0.185615 1.319927 48 1 0 5.279134 0.576685 -2.436360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466464 0.000000 3 F 8.798772 4.697010 0.000000 4 O 4.665516 4.289582 6.325971 0.000000 5 N 5.154513 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346104 8.760558 3.148373 4.820508 7 N 6.013201 4.803948 6.617491 2.799069 1.362829 8 N 7.242635 5.060967 6.487275 4.816537 2.198464 9 N 9.384217 12.887141 15.862229 9.585114 11.098324 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852359 3.098057 6.397108 2.406579 3.868617 12 C 3.742053 2.980882 6.412140 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433465 2.951292 14 C 3.921289 4.094052 6.409844 2.842809 5.066816 15 C 1.766452 4.158675 7.874788 3.047369 4.337039 16 C 5.270040 1.361538 3.602454 3.753697 3.520530 17 C 6.310322 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282382 10.028647 4.436434 5.691529 19 C 6.573650 2.343145 2.354173 4.888685 4.563233 20 C 7.452782 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040212 10.205555 5.188622 5.935237 23 C 7.538962 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662018 11.190141 5.228123 6.633297 25 C 7.157719 5.454375 6.714457 4.048714 2.101155 26 C 4.723088 8.749499 12.494537 6.593833 7.748149 27 C 4.999937 8.098335 11.140173 4.952750 6.723575 28 C 6.100935 10.027563 13.602949 7.517205 8.763853 29 C 6.319801 9.462840 12.364817 6.121606 7.868881 30 C 6.794756 10.355666 13.551115 7.320370 8.824329 31 C 8.222137 11.748090 14.813814 8.545907 10.059024 32 H 2.777835 2.337566 6.100850 3.316661 4.136337 33 H 3.336460 3.898424 7.469129 2.614709 2.077559 34 H 3.494498 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957175 6.961746 2.559142 5.235991 36 H 4.789106 3.900823 5.475186 3.133729 5.219708 37 H 3.803854 4.596845 7.096081 3.870687 5.975622 38 H 5.272831 4.631055 6.426153 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879262 40 H 6.968344 2.577450 2.617566 5.860236 5.266643 41 H 8.409054 5.207399 2.604801 4.775308 5.486970 42 H 5.952673 3.520260 6.183518 4.903521 2.135518 43 H 2.455651 6.854479 11.166261 6.236345 6.769726 44 H 8.089689 6.457726 7.224874 4.645754 3.142787 45 H 4.451947 8.718808 12.727467 7.086911 7.985363 46 H 4.934414 7.488673 10.225001 4.035288 6.088159 47 H 6.797116 10.879842 14.592174 8.552221 9.659562 48 H 7.142877 9.942616 12.487326 6.276485 8.179581 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975094 2.262440 0.000000 9 N 7.636468 10.689424 12.667058 0.000000 10 C 3.249778 3.008340 4.536125 10.423385 0.000000 11 C 2.506959 4.489789 5.987174 10.085039 1.572229 12 C 3.594030 2.448684 3.626179 10.459490 1.555469 13 C 4.698920 3.474840 4.471524 11.875762 1.542525 14 C 3.052690 5.432872 7.086059 10.151970 2.572100 15 C 1.300018 4.923107 6.533918 8.898608 2.579053 16 C 5.544669 4.370977 4.767716 12.973162 2.584762 17 C 5.536481 3.757087 4.790451 12.280688 2.561113 18 C 1.385124 6.021757 7.786282 6.883043 4.476090 19 C 6.879804 5.300477 5.331763 14.276493 3.879303 20 C 6.874017 4.792028 5.348429 13.639988 3.858983 21 C 6.070738 2.209495 1.328074 12.275949 3.633213 22 C 2.321374 6.534364 8.006418 7.792676 4.860388 23 C 7.429754 5.449900 5.579723 14.555876 4.346148 24 C 2.464449 6.721037 8.614837 5.408939 5.583193 25 C 6.411313 1.326980 1.359066 11.710846 4.165215 26 C 3.758696 7.884864 9.662391 4.843260 6.870375 27 C 2.843804 6.537201 8.613558 4.844129 5.649845 28 C 4.896248 8.738820 10.580858 3.518764 7.971266 29 C 4.232055 7.539693 9.628536 3.519037 6.942317 30 C 5.092855 8.590449 10.571585 2.595953 8.009670 31 C 6.490311 9.718241 11.702324 1.164493 9.328533 32 H 3.335615 5.005945 6.148934 10.970469 2.149314 33 H 2.966916 2.749237 4.169540 9.485022 2.168106 34 H 4.085537 3.319472 3.931722 11.152371 2.198919 35 H 2.834859 5.341109 7.231971 9.378978 2.853457 36 H 4.090498 5.570105 7.054956 11.121979 2.787628 37 H 3.281500 6.433134 8.042077 10.193273 3.518982 38 H 3.805199 1.944327 4.082391 9.748191 1.947732 39 H 5.318947 3.593341 5.007767 11.589262 2.725888 40 H 7.606462 6.136537 5.891145 15.110593 4.740156 41 H 7.619198 5.362974 5.929038 14.056139 4.728900 42 H 6.426017 3.239005 2.155235 12.889442 4.038668 43 H 3.364635 7.402657 8.758721 7.761504 5.882700 44 H 7.113765 2.106051 2.154522 11.860775 5.001757 45 H 4.121747 8.288032 9.906038 5.643002 7.159245 46 H 2.464420 5.816775 7.978545 5.660451 4.876582 47 H 5.861638 9.677344 11.439165 3.502120 8.946667 48 H 4.859212 7.683304 9.834455 3.502685 7.268860 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933997 3.901286 2.499261 0.000000 16 C 3.171584 3.120348 1.398556 3.831274 4.512450 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487069 5.952246 4.305150 2.232442 19 C 4.455755 4.424705 2.458297 4.853863 5.853039 20 C 4.771023 4.823771 2.447796 4.713474 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474993 22 C 3.934210 4.642329 6.243913 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201077 6.559820 24 C 4.962669 5.601761 7.088205 5.365005 3.598146 25 C 5.687580 3.498761 4.298559 6.632344 6.185607 26 C 6.197913 6.732907 8.383766 6.649105 4.749560 27 C 5.245066 5.861381 7.107413 5.410718 4.137943 28 C 7.392065 7.861302 9.489631 7.728592 5.999402 29 C 6.610318 7.126264 8.378311 6.688098 5.526345 30 C 7.576701 8.040527 9.494646 7.752531 6.331640 31 C 8.953648 9.362692 10.795379 9.062188 7.744714 32 H 1.093025 2.828480 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169098 2.592997 34 H 2.786134 1.089040 2.835016 4.261518 3.162668 35 H 2.176607 4.217883 3.561226 1.090702 2.764429 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724994 4.031861 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809386 3.776303 39 H 3.791001 3.890241 2.135170 3.684034 4.987604 40 H 5.161876 5.107982 3.433495 5.623700 6.488152 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975236 6.451714 5.662731 43 H 4.967906 5.527998 7.248542 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351471 7.021554 45 H 6.385582 6.903163 8.649370 6.958044 4.881150 46 H 4.593899 5.274551 6.268416 4.647393 3.731600 47 H 8.330744 8.757175 10.470478 8.704693 6.895202 48 H 7.070923 7.559803 8.627090 7.013295 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680772 6.871030 0.000000 19 C 1.387746 2.791072 8.042470 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831998 4.349225 6.861296 4.598459 5.043227 22 C 6.704255 7.352466 1.374921 8.056535 8.617539 23 C 2.371190 2.391559 8.696428 1.389573 1.388640 24 C 7.955859 7.851904 1.474285 9.310732 9.222839 25 C 4.978010 4.408619 7.281913 5.662791 5.154009 26 C 9.169210 9.211023 2.517350 10.538353 10.579028 27 C 8.161642 7.638507 2.491409 9.467803 9.012955 28 C 10.367323 10.208167 3.789830 11.729562 11.589781 29 C 9.484160 8.808550 3.773566 10.773890 10.173549 30 C 10.516456 10.035327 4.287113 11.844477 11.413326 31 C 11.863788 11.254797 5.718557 13.177788 12.623682 32 H 2.750835 3.875551 4.322194 3.984597 4.844302 33 H 4.150745 4.513163 3.658418 5.485827 5.770674 34 H 2.899345 4.129752 4.834881 4.175145 5.123650 35 H 4.565933 3.870098 4.130786 5.587020 5.018571 36 H 3.364289 3.039643 5.372621 4.150134 3.879129 37 H 4.545046 4.663344 4.312754 5.510106 5.607823 38 H 4.046105 2.921291 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672774 3.874097 2.149159 40 H 2.155457 3.874010 8.687783 1.082999 3.416582 41 H 3.846335 2.168146 8.978524 3.405832 1.083819 42 H 3.757300 4.831624 7.138571 4.449516 5.403041 43 H 7.626198 8.394162 2.219616 8.966790 9.645492 44 H 5.868317 4.968227 7.983502 6.453387 5.624234 45 H 9.290546 9.600145 2.749769 10.661792 10.942210 46 H 7.405576 6.685288 2.681126 8.666866 8.047710 47 H 11.295325 11.235324 4.663577 12.666263 12.615763 48 H 9.823518 8.890812 4.640229 11.059257 10.223311 21 22 23 24 25 21 C 0.000000 22 C 6.943339 0.000000 23 C 5.129775 8.900009 0.000000 24 C 7.838250 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714544 7.954374 0.000000 26 C 8.875963 3.033873 11.155517 1.407326 9.063093 27 C 8.001081 3.787494 9.818243 1.406719 7.761487 28 C 9.906618 4.420307 12.263353 2.432159 9.877585 29 C 9.128007 4.971500 11.055270 2.432744 8.693289 30 C 10.027662 5.233406 12.225406 2.812986 9.715016 31 C 11.248949 6.641133 13.498468 4.244446 10.784033 32 H 4.989914 4.226922 4.861209 5.705581 6.084153 33 H 3.204490 3.880103 6.150101 4.678628 3.884426 34 H 2.655014 4.679341 5.114031 6.091550 4.152819 35 H 6.455624 4.891418 5.748387 4.940925 6.582731 36 H 6.208034 5.794531 4.341411 6.430618 6.653064 37 H 7.054618 4.629042 5.957243 5.383778 7.647076 38 H 3.702241 5.725631 5.152479 5.656115 3.169620 39 H 4.720162 7.344008 3.376333 7.484918 4.333996 40 H 5.113084 8.550799 2.165304 10.020291 6.412704 41 H 5.821054 9.491549 2.147123 9.899204 5.615848 42 H 1.080712 7.014801 5.213914 8.232095 3.158055 43 H 7.691021 1.079840 9.873211 2.951863 8.542323 44 H 3.144070 8.542284 6.316846 8.513513 1.081194 45 H 9.028925 2.735619 11.396899 2.167918 9.443169 46 H 7.407901 4.055270 8.919012 2.150473 7.064228 47 H 10.753185 5.077789 13.250776 3.414149 10.783714 48 H 9.452058 5.912822 11.208979 3.415002 8.790993 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459166 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753333 4.996375 6.856455 6.232702 7.070313 34 H 7.117383 6.553042 8.336048 7.858330 8.671106 35 H 6.285666 4.731326 7.230735 5.922863 7.081775 36 H 7.731057 6.403114 8.795913 7.649480 8.767226 37 H 6.553324 5.577651 7.656622 6.836475 7.786931 38 H 6.978560 5.313022 7.832410 6.386080 7.580457 39 H 8.873561 7.092433 9.763115 8.169995 9.456333 40 H 11.188933 10.286193 12.429098 11.619822 12.634216 41 H 11.280962 9.559394 12.219591 10.643010 11.935773 42 H 9.202412 8.555391 10.313677 9.738881 10.565152 43 H 2.923118 4.331289 4.262451 5.333452 5.311679 44 H 9.619084 8.170897 10.320222 8.979356 10.031809 45 H 1.084351 3.408980 2.131692 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147258 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388480 3.254113 0.000000 34 H 10.032171 2.624877 1.777956 0.000000 35 H 8.326751 3.063759 4.292572 4.775866 0.000000 36 H 10.050944 2.499862 4.737024 4.549367 1.775348 37 H 9.100893 2.477808 4.869333 4.902255 1.773625 38 H 8.746986 4.050810 2.622736 3.475658 3.514517 39 H 10.606937 4.337828 4.556490 4.591403 3.577352 40 H 13.994367 4.506903 6.160136 4.655486 6.452810 41 H 13.083759 5.824358 6.625312 6.122600 5.582455 42 H 11.832891 4.954398 3.585673 2.555282 6.887872 43 H 6.648891 5.159654 4.729050 5.470115 5.943555 44 H 11.002286 7.017001 4.781237 5.205413 7.182500 45 H 4.589102 6.864609 5.939073 7.127580 6.753705 46 H 4.603572 5.596174 4.531252 6.060568 3.866341 47 H 2.682163 8.978487 7.733154 9.167130 8.252349 48 H 2.681943 8.070489 6.731997 8.385318 6.132768 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017898 4.842628 0.000000 39 H 3.204867 4.743397 2.432496 0.000000 40 H 4.946899 6.149110 6.084097 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499081 4.304681 42 H 6.468373 7.230135 4.530913 5.380121 4.748303 43 H 6.824789 5.582182 6.726577 8.406957 9.393119 44 H 7.344235 8.397215 3.696229 4.729292 7.238564 45 H 8.043334 6.772295 7.496518 9.374197 11.223459 46 H 5.569992 4.956428 4.420931 6.082818 9.537930 47 H 9.782867 8.574526 8.855627 10.817115 13.327617 48 H 7.892345 7.242984 6.477619 8.146234 11.963327 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538358 7.691117 0.000000 44 H 5.901000 4.174065 9.359461 0.000000 45 H 11.715419 9.233347 2.257617 10.081241 0.000000 46 H 8.546967 8.024766 4.805790 7.450346 4.302904 47 H 13.267612 11.113105 4.708523 11.232236 2.452906 48 H 10.589131 10.151437 6.355258 8.959224 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350612005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2057 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3457 3154. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000659 -0.000003423 -0.000002415 2 9 0.000000424 -0.000002863 -0.000000773 3 9 -0.000000060 0.000000826 -0.000000192 4 8 -0.000000203 0.000001494 0.000000565 5 7 -0.000000268 -0.000001496 0.000003318 6 7 0.000000209 -0.000000169 -0.000001455 7 7 -0.000000303 0.000000364 0.000003986 8 7 -0.000000218 -0.000001634 0.000005560 9 7 -0.000000442 0.000003447 0.000000014 10 6 0.000000057 -0.000000051 0.000000157 11 6 0.000000242 -0.000000490 -0.000001822 12 6 0.000000083 -0.000001546 0.000001391 13 6 -0.000000050 0.000000169 -0.000000073 14 6 0.000000223 0.000001028 -0.000003178 15 6 0.000000387 -0.000000960 -0.000001758 16 6 0.000000070 -0.000001262 -0.000000369 17 6 -0.000000302 0.000001830 0.000000326 18 6 0.000000144 -0.000001124 -0.000001630 19 6 0.000000242 -0.000001036 -0.000000497 20 6 -0.000000358 0.000002032 0.000000346 21 6 -0.000000225 -0.000002070 0.000004178 22 6 0.000000620 -0.000002683 -0.000002024 23 6 -0.000000016 0.000000624 -0.000000151 24 6 0.000000149 -0.000000106 -0.000001310 25 6 -0.000000990 0.000000179 0.000005865 26 6 0.000000494 -0.000000900 -0.000001492 27 6 -0.000000078 0.000001779 -0.000000940 28 6 0.000000145 0.000000030 -0.000001439 29 6 -0.000000041 0.000002625 -0.000000195 30 6 -0.000000165 0.000001746 -0.000000619 31 6 -0.000000576 0.000002629 -0.000000174 32 1 0.000000483 -0.000001615 -0.000002279 33 1 0.000000053 -0.000001627 0.000001559 34 1 0.000000221 -0.000002874 0.000000983 35 1 0.000000020 0.000002253 -0.000002674 36 1 0.000000158 0.000001512 -0.000003181 37 1 0.000000394 0.000000723 -0.000004454 38 1 -0.000000457 0.000001648 0.000001957 39 1 -0.000000402 0.000002936 0.000000718 40 1 0.000000371 -0.000002174 -0.000000853 41 1 -0.000000494 0.000003340 0.000000583 42 1 0.000000002 -0.000003606 0.000003842 43 1 0.000000789 -0.000003765 -0.000002319 44 1 -0.000000842 0.000000996 0.000006655 45 1 0.000000438 -0.000002364 -0.000001855 46 1 -0.000000251 0.000002354 -0.000000575 47 1 0.000000194 -0.000000713 -0.000001334 48 1 -0.000000530 0.000003989 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001812 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 0.000000053 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 19 20 21 77 DE= 1.21D-10 DEPred=-6.73D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00241 0.00295 0.00319 0.00523 Eigenvalues --- 0.00697 0.00965 0.01399 0.01434 0.01479 Eigenvalues --- 0.01749 0.01768 0.01944 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02125 0.02133 Eigenvalues --- 0.02139 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02405 Eigenvalues --- 0.02446 0.02642 0.02937 0.03766 0.04585 Eigenvalues --- 0.04799 0.04915 0.05340 0.05503 0.05600 Eigenvalues --- 0.05624 0.05816 0.05892 0.06559 0.07192 Eigenvalues --- 0.07965 0.08281 0.08393 0.09406 0.12515 Eigenvalues --- 0.13973 0.14841 0.15563 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16032 Eigenvalues --- 0.16059 0.16081 0.16121 0.16412 0.17096 Eigenvalues --- 0.17789 0.18892 0.19461 0.20185 0.21986 Eigenvalues --- 0.22440 0.22755 0.22991 0.23976 0.23987 Eigenvalues --- 0.24222 0.24381 0.24877 0.24945 0.25000 Eigenvalues --- 0.25108 0.25606 0.25788 0.26192 0.26436 Eigenvalues --- 0.27881 0.28364 0.28886 0.29222 0.30630 Eigenvalues --- 0.31262 0.31966 0.33183 0.34345 0.34437 Eigenvalues --- 0.34547 0.34673 0.34731 0.34853 0.35147 Eigenvalues --- 0.35366 0.35435 0.35467 0.35541 0.35633 Eigenvalues --- 0.35670 0.35702 0.35814 0.35990 0.36168 Eigenvalues --- 0.36258 0.40752 0.41173 0.41354 0.41688 Eigenvalues --- 0.42151 0.42822 0.43968 0.44367 0.45268 Eigenvalues --- 0.45687 0.46275 0.46337 0.46960 0.47127 Eigenvalues --- 0.47205 0.48234 0.48730 0.49687 0.50761 Eigenvalues --- 0.51313 0.53039 0.53723 0.55405 0.59656 Eigenvalues --- 0.62123 0.63599 1.25708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.77895709D-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: 0.33200 0.66800 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 3.33811 0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91034 -0.00000 -0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 -0.00000 0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 -0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 0.00000 -0.00000 -0.00000 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3.14014 0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.415789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779816 2.571934 2 9 0 -3.577691 -1.139199 1.743119 3 9 0 -7.049522 -1.127856 -1.420449 4 8 0 -0.882470 0.274151 -1.279916 5 7 0 -2.122115 2.064591 0.712153 6 7 0 1.551498 -1.020743 0.240378 7 7 0 -1.799237 2.770883 -0.407760 8 7 0 -3.447452 3.818510 0.734386 9 7 0 8.667858 0.997791 -1.656615 10 6 0 -1.573646 -0.217562 -0.146185 11 6 0 -0.893209 -1.575616 0.259522 12 6 0 -1.443054 0.809675 1.014511 13 6 0 -3.058495 -0.466918 -0.481489 14 6 0 -0.817702 -2.546693 -0.933201 15 6 0 0.479823 -1.401662 0.870029 16 6 0 -3.987531 -0.910851 0.464966 17 6 0 -3.547705 -0.259439 -1.777331 18 6 0 2.665978 -0.992373 1.062386 19 6 0 -5.327033 -1.140544 0.184233 20 6 0 -4.884659 -0.475837 -2.111443 21 6 0 -3.105007 2.705789 1.373418 22 6 0 2.426221 -1.373326 2.361539 23 6 0 -5.752037 -0.912986 -1.119034 24 6 0 3.961029 -0.571660 0.497265 25 6 0 -2.625285 3.807666 -0.347734 26 6 0 5.140660 -0.577575 1.264731 27 6 0 4.032648 -0.150444 -0.842998 28 6 0 6.350615 -0.175581 0.717260 29 6 0 5.237869 0.253519 -1.401945 30 6 0 6.408399 0.244304 -0.624104 31 6 0 7.654297 0.659663 -1.193573 32 1 0 -1.532784 -2.017348 1.027975 33 1 0 -0.384587 1.023914 1.175013 34 1 0 -1.874197 0.421611 1.936210 35 1 0 -0.168685 -2.145083 -1.712378 36 1 0 -1.810731 -2.717983 -1.355544 37 1 0 -0.414600 -3.508382 -0.604819 38 1 0 -1.072615 1.231526 -1.347340 39 1 0 -2.850945 0.073833 -2.536595 40 1 0 -6.007276 -1.482862 0.954281 41 1 0 -5.250601 -0.311718 -3.118327 42 1 0 -3.526813 2.336769 2.297454 43 1 0 3.115724 -1.435901 3.190226 44 1 0 -2.626780 4.576570 -1.107843 45 1 0 5.120125 -0.901485 2.299370 46 1 0 3.127967 -0.143588 -1.438528 47 1 0 7.252037 -0.185711 1.319896 48 1 0 5.279111 0.576788 -2.436328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665518 4.289582 6.325971 0.000000 5 N 5.154519 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346105 8.760557 3.148371 4.820507 7 N 6.013206 4.803948 6.617492 2.799069 1.362829 8 N 7.242642 5.060967 6.487277 4.816537 2.198464 9 N 9.384216 12.887140 15.862225 9.585109 11.098317 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742059 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921287 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158676 7.874788 3.047368 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282385 10.028648 4.436434 5.691532 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696607 21 C 6.043828 3.891534 6.169419 4.229978 1.347027 22 C 1.723894 6.040216 10.205557 5.188623 5.935242 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662020 11.190140 5.228121 6.633298 25 C 7.157725 5.454376 6.714459 4.048715 2.101155 26 C 4.723088 8.749510 12.494541 6.593842 7.748179 27 C 4.999936 8.098327 11.140165 4.952733 6.723539 28 C 6.100935 10.027572 13.602952 7.517212 8.763877 29 C 6.319800 9.462832 12.364810 6.121590 7.868847 30 C 6.794755 10.355666 13.551112 7.320366 8.824325 31 C 8.222136 11.748089 14.813810 8.545903 10.059017 32 H 2.777835 2.337567 6.100851 3.316661 4.136337 33 H 3.336466 3.898424 7.469129 2.614710 2.077559 34 H 3.494506 2.318470 6.360189 3.368789 2.063774 35 H 4.399889 4.957175 6.961745 2.559142 5.235991 36 H 4.789104 3.900823 5.475185 3.133729 5.219708 37 H 3.803850 4.596845 7.096080 3.870687 5.975622 38 H 5.272834 4.631055 6.426153 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879263 40 H 6.968348 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486971 42 H 5.952681 3.520260 6.183519 4.903522 2.135518 43 H 2.455652 6.854485 11.166264 6.236346 6.769731 44 H 8.089695 6.457726 7.224877 4.645755 3.142787 45 H 4.451947 8.718826 12.727475 7.086928 7.985418 46 H 4.934414 7.488655 10.224988 4.035253 6.088090 47 H 6.797116 10.879856 14.592180 8.552233 9.659603 48 H 7.142876 9.942601 12.487314 6.276460 8.179525 6 7 8 9 10 6 N 0.000000 7 N 5.101366 0.000000 8 N 6.975093 2.262440 0.000000 9 N 7.636468 10.689414 12.667047 0.000000 10 C 3.249777 3.008341 4.536125 10.423381 0.000000 11 C 2.506958 4.489789 5.987175 10.085038 1.572229 12 C 3.594030 2.448685 3.626179 10.459485 1.555469 13 C 4.698919 3.474841 4.471525 11.875758 1.542525 14 C 3.052690 5.432873 7.086060 10.151972 2.572100 15 C 1.300018 4.923108 6.533918 8.898608 2.579053 16 C 5.544669 4.370977 4.767717 12.973160 2.584762 17 C 5.536479 3.757089 4.790453 12.280683 2.561114 18 C 1.385124 6.021758 7.786284 6.883042 4.476090 19 C 6.879803 5.300478 5.331765 14.276490 3.879303 20 C 6.874016 4.792030 5.348432 13.639983 3.858983 21 C 6.070738 2.209495 1.328074 12.275940 3.633213 22 C 2.321374 6.534368 8.006424 7.792675 4.860391 23 C 7.429753 5.449902 5.579725 14.555872 4.346148 24 C 2.464449 6.721036 8.614837 5.408938 5.583192 25 C 6.411312 1.326980 1.359066 11.710834 4.165216 26 C 3.758694 7.884895 9.662427 4.843260 6.870385 27 C 2.843805 6.537160 8.613514 4.844129 5.649830 28 C 4.896247 8.738844 10.580887 3.518764 7.971273 29 C 4.232056 7.539654 9.628493 3.519037 6.942304 30 C 5.092854 8.590442 10.571578 2.595953 8.009667 31 C 6.490311 9.718232 11.702314 1.164493 9.328529 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966916 2.749237 4.169540 9.485017 2.168106 34 H 4.085538 3.319472 3.931722 11.152367 2.198918 35 H 2.834859 5.341110 7.231972 9.378979 2.853457 36 H 4.090498 5.570106 7.054957 11.121980 2.787628 37 H 3.281501 6.433135 8.042078 10.193278 3.518982 38 H 3.805197 1.944328 4.082392 9.748184 1.947732 39 H 5.318945 3.593342 5.007769 11.589257 2.725888 40 H 7.606462 6.136538 5.891146 15.110591 4.740157 41 H 7.619196 5.362976 5.929041 14.056134 4.728900 42 H 6.426017 3.239006 2.155235 12.889434 4.038668 43 H 3.364635 7.402660 8.758726 7.761502 5.882702 44 H 7.113763 2.106051 2.154522 11.860761 5.001758 45 H 4.121744 8.288088 9.906105 5.643002 7.159263 46 H 2.464423 5.816697 7.978465 5.660450 4.876554 47 H 5.861637 9.677386 11.439216 3.502120 8.946680 48 H 4.859213 7.683238 9.834383 3.502684 7.268839 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933997 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831274 4.512451 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487072 5.952247 4.305149 2.232441 19 C 4.455756 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642333 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201076 6.559821 24 C 4.962668 5.601762 7.088205 5.365004 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732931 8.383774 6.649091 4.749559 27 C 5.245067 5.861354 7.107401 5.410734 4.137943 28 C 7.392063 7.861320 9.489637 7.728580 5.999401 29 C 6.610319 7.126240 8.378300 6.688112 5.526345 30 C 7.576700 8.040523 9.494644 7.752532 6.331639 31 C 8.953648 9.362687 10.795376 9.062189 7.744714 32 H 1.093025 2.828479 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162669 35 H 2.176607 4.217883 3.561226 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776303 39 H 3.791000 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623700 6.488153 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975236 6.451714 5.662733 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385579 6.903205 8.649384 6.958018 4.881147 46 H 4.593901 5.274499 6.268395 4.647426 3.731602 47 H 8.330742 8.757206 10.470488 8.704675 6.895201 48 H 7.070925 7.559763 8.627073 7.013319 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349227 6.861298 4.598460 5.043229 22 C 6.704258 7.352467 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955859 7.851902 1.474285 9.310732 9.222838 25 C 4.978011 4.408621 7.281915 5.662792 5.154011 26 C 9.169218 9.211028 2.517350 10.538359 10.579032 27 C 8.161633 7.638495 2.491409 9.467795 9.012946 28 C 10.367329 10.208171 3.789829 11.729567 11.589783 29 C 9.484150 8.808539 3.773565 10.773882 10.173540 30 C 10.516454 10.035323 4.287112 11.844475 11.413323 31 C 11.863785 11.254793 5.718557 13.177785 12.623678 32 H 2.750836 3.875551 4.322194 3.984597 4.844303 33 H 4.150745 4.513163 3.658421 5.485827 5.770675 34 H 2.899344 4.129751 4.834885 4.175145 5.123650 35 H 4.565933 3.870097 4.130783 5.587020 5.018570 36 H 3.364289 3.039642 5.372620 4.150133 3.879128 37 H 4.545046 4.663343 4.312753 5.510105 5.607823 38 H 4.046105 2.921291 4.972885 5.106124 4.246248 39 H 3.357201 1.083064 6.672773 3.874097 2.149159 40 H 2.155457 3.874010 8.687784 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757301 4.831625 7.138575 4.449517 5.403042 43 H 7.626202 8.394164 2.219616 8.966794 9.645494 44 H 5.868318 4.968229 7.983503 6.453388 5.624237 45 H 9.290561 9.600156 2.749768 10.661804 10.942218 46 H 7.405557 6.685268 2.681126 8.666850 8.047693 47 H 11.295336 11.235332 4.663577 12.666272 12.615769 48 H 9.823503 8.890795 4.640229 11.059243 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129777 8.900011 0.000000 24 C 7.838251 2.544370 9.852542 0.000000 25 C 2.099198 7.726613 5.714545 7.954373 0.000000 26 C 8.875996 3.033873 11.155522 1.407326 9.063127 27 C 8.001043 3.787493 9.818234 1.406719 7.761442 28 C 9.906645 4.420307 12.263356 2.432158 9.877613 29 C 9.127971 4.971499 11.055261 2.432744 8.693245 30 C 10.027657 5.233406 12.225403 2.812985 9.715008 31 C 11.248941 6.641132 13.498465 4.244445 10.784023 32 H 4.989914 4.226922 4.861210 5.705581 6.084153 33 H 3.204490 3.880108 6.150101 4.678630 3.884426 34 H 2.655013 4.679348 5.114030 6.091553 4.152819 35 H 6.455624 4.891415 5.748386 4.940923 6.582732 36 H 6.208034 5.794529 4.341410 6.430617 6.653065 37 H 7.054618 4.629039 5.957242 5.383778 7.647077 38 H 3.702241 5.725634 5.152479 5.656113 3.169620 39 H 4.720163 7.344008 3.376333 7.484915 4.333998 40 H 5.113085 8.550803 2.165304 10.020292 6.412705 41 H 5.821056 9.491550 2.147122 9.899202 5.615851 42 H 1.080712 7.014807 5.213916 8.232097 3.158055 43 H 7.691026 1.079840 9.873214 2.951863 8.542327 44 H 3.144070 8.542288 6.316848 8.513512 1.081194 45 H 9.028987 2.735620 11.396908 2.167918 9.443233 46 H 7.407830 4.055269 8.918997 2.150473 7.064145 47 H 10.753232 5.077790 13.250783 3.414148 10.783763 48 H 9.451997 5.912820 11.208965 3.415002 8.790920 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459166 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753362 4.996343 6.856476 6.232675 7.070310 34 H 7.117406 6.553019 8.336067 7.858309 8.671104 35 H 6.285651 4.731343 7.230722 5.922878 7.081776 36 H 7.731043 6.403128 8.795902 7.649493 8.767226 37 H 6.553302 5.577678 7.656604 6.836499 7.786934 38 H 6.978577 5.312994 7.832424 6.386054 7.580452 39 H 8.873565 7.092420 9.763118 8.169983 9.456328 40 H 11.188941 10.286186 12.429103 11.619815 12.634215 41 H 11.280965 9.559385 12.219593 10.643000 11.935769 42 H 9.202446 8.555356 10.313704 9.738847 10.565148 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619119 8.170850 10.320250 8.979308 10.031800 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388476 3.254113 0.000000 34 H 10.032168 2.624876 1.777956 0.000000 35 H 8.326752 3.063759 4.292573 4.775865 0.000000 36 H 10.050944 2.499862 4.737024 4.549366 1.775348 37 H 9.100897 2.477808 4.869333 4.902255 1.773625 38 H 8.746980 4.050810 2.622737 3.475658 3.514517 39 H 10.606932 4.337828 4.556491 4.591402 3.577351 40 H 13.994365 4.506904 6.160136 4.655485 6.452810 41 H 13.083754 5.824359 6.625313 6.122599 5.582454 42 H 11.832885 4.954399 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729054 5.470121 5.943552 44 H 11.002275 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939124 7.127623 6.753678 46 H 4.603572 5.596178 4.531191 6.060524 3.866379 47 H 2.682163 8.978485 7.733189 9.167160 8.252329 48 H 2.681942 8.070492 6.731952 8.385284 6.132794 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017898 4.842629 0.000000 39 H 3.204866 4.743396 2.432496 0.000000 40 H 4.946898 6.149109 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468374 7.230135 4.530913 5.380122 4.748304 43 H 6.824788 5.582180 6.726578 8.406957 9.393124 44 H 7.344236 8.397216 3.696229 4.729294 7.238565 45 H 8.043310 6.772252 7.496549 9.374207 11.223471 46 H 5.570021 4.956480 4.420875 6.082796 9.537916 47 H 9.782850 8.574497 8.855650 10.817122 13.327627 48 H 7.892368 7.243023 6.477577 8.146215 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270296 0.000000 43 H 10.538360 7.691124 0.000000 44 H 5.901003 4.174065 9.359464 0.000000 45 H 11.715426 9.233409 2.257620 10.081306 0.000000 46 H 8.546952 8.024701 4.805787 7.450259 4.302904 47 H 13.267617 11.113151 4.708524 11.232287 2.452906 48 H 10.589117 10.151380 6.355255 8.959143 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350442314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2430 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003315 -0.000002392 2 9 0.000000442 -0.000002863 -0.000000801 3 9 -0.000000102 0.000000817 -0.000000206 4 8 -0.000000279 0.000001575 0.000000658 5 7 -0.000000192 -0.000001120 0.000003064 6 7 0.000000136 -0.000000120 -0.000001478 7 7 -0.000000577 0.000000247 0.000004248 8 7 -0.000000611 -0.000001391 0.000005853 9 7 -0.000000315 0.000003493 -0.000000053 10 6 -0.000000045 -0.000000058 0.000000099 11 6 0.000000297 -0.000000502 -0.000001794 12 6 0.000000019 -0.000001554 0.000001450 13 6 -0.000000037 0.000000160 -0.000000016 14 6 0.000000207 0.000001107 -0.000003107 15 6 0.000000305 -0.000001111 -0.000001818 16 6 0.000000272 -0.000001202 -0.000000446 17 6 -0.000000229 0.000001812 0.000000436 18 6 0.000000373 -0.000001015 -0.000001660 19 6 0.000000180 -0.000001065 -0.000000476 20 6 -0.000000269 0.000002073 0.000000288 21 6 -0.000000102 -0.000002504 0.000004305 22 6 0.000000586 -0.000002789 -0.000002088 23 6 -0.000000077 0.000000616 -0.000000136 24 6 0.000000193 -0.000000078 -0.000001296 25 6 -0.000000411 -0.000000086 0.000005447 26 6 0.000000285 -0.000000918 -0.000001522 27 6 -0.000000100 0.000001690 -0.000000727 28 6 0.000000135 0.000000022 -0.000001298 29 6 -0.000000157 0.000002609 -0.000000349 30 6 -0.000000029 0.000001793 -0.000000677 31 6 -0.000000701 0.000002577 -0.000000093 32 1 0.000000470 -0.000001604 -0.000002307 33 1 0.000000015 -0.000001642 0.000001544 34 1 0.000000258 -0.000002860 0.000000990 35 1 0.000000018 0.000002224 -0.000002697 36 1 0.000000170 0.000001512 -0.000003182 37 1 0.000000407 0.000000722 -0.000004467 38 1 -0.000000410 0.000001598 0.000001928 39 1 -0.000000461 0.000002926 0.000000698 40 1 0.000000359 -0.000002179 -0.000000839 41 1 -0.000000489 0.000003344 0.000000583 42 1 0.000000009 -0.000003568 0.000003811 43 1 0.000000745 -0.000003790 -0.000002291 44 1 -0.000000897 0.000001101 0.000006633 45 1 0.000000492 -0.000002292 -0.000001915 46 1 -0.000000234 0.000002331 -0.000000605 47 1 0.000000209 -0.000000679 -0.000001321 48 1 -0.000000512 0.000003959 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000042 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 19 20 21 78 DE= -1.56D-10 DEPred=-1.42D-11 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00241 0.00295 0.00340 0.00533 Eigenvalues --- 0.00698 0.00965 0.01407 0.01421 0.01475 Eigenvalues --- 0.01749 0.01763 0.01936 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02104 0.02124 0.02132 Eigenvalues --- 0.02139 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02408 Eigenvalues --- 0.02446 0.02659 0.02934 0.03763 0.04725 Eigenvalues --- 0.04810 0.04955 0.05352 0.05507 0.05625 Eigenvalues --- 0.05640 0.05838 0.05886 0.06562 0.07198 Eigenvalues --- 0.07953 0.08286 0.08394 0.09408 0.12591 Eigenvalues --- 0.14002 0.14976 0.15700 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16030 Eigenvalues --- 0.16047 0.16084 0.16118 0.16419 0.17094 Eigenvalues --- 0.17794 0.18916 0.19661 0.20199 0.21995 Eigenvalues --- 0.22442 0.22758 0.23088 0.24008 0.24045 Eigenvalues --- 0.24226 0.24373 0.24876 0.24968 0.25020 Eigenvalues --- 0.25115 0.25608 0.25787 0.26213 0.26454 Eigenvalues --- 0.27918 0.28335 0.28958 0.29239 0.30745 Eigenvalues --- 0.31612 0.31941 0.33007 0.34373 0.34441 Eigenvalues --- 0.34547 0.34668 0.34734 0.34866 0.35144 Eigenvalues --- 0.35382 0.35436 0.35466 0.35541 0.35634 Eigenvalues --- 0.35671 0.35721 0.35818 0.35994 0.36149 Eigenvalues --- 0.36241 0.40775 0.41225 0.41446 0.41732 Eigenvalues --- 0.42141 0.42842 0.43990 0.44234 0.45206 Eigenvalues --- 0.45699 0.46284 0.46426 0.46942 0.47132 Eigenvalues --- 0.47207 0.48281 0.48686 0.49737 0.50884 Eigenvalues --- 0.51333 0.53097 0.53744 0.55404 0.59742 Eigenvalues --- 0.62111 0.63654 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.02176696D-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: 0.38858 0.61142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 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D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.727471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571935 2 9 0 -3.577694 -1.139211 1.743112 3 9 0 -7.049517 -1.127860 -1.420466 4 8 0 -0.882469 0.274166 -1.279907 5 7 0 -2.122126 2.064591 0.712169 6 7 0 1.551501 -1.020739 0.240375 7 7 0 -1.799246 2.770891 -0.407738 8 7 0 -3.447473 3.818503 0.734405 9 7 0 8.667868 0.997757 -1.656628 10 6 0 -1.573647 -0.217555 -0.146180 11 6 0 -0.893206 -1.575610 0.259521 12 6 0 -1.443061 0.809675 1.014521 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817698 -2.546682 -0.933206 15 6 0 0.479825 -1.401655 0.870028 16 6 0 -3.987531 -0.910857 0.464959 17 6 0 -3.547702 -0.259428 -1.777332 18 6 0 2.665981 -0.992366 1.062384 19 6 0 -5.327032 -1.140553 0.184221 20 6 0 -4.884654 -0.475829 -2.111449 21 6 0 -3.105025 2.705779 1.373432 22 6 0 2.426222 -1.373312 2.361539 23 6 0 -5.752033 -0.912987 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625300 3.807669 -0.347711 26 6 0 5.140657 -0.577541 1.264738 27 6 0 4.032660 -0.150484 -0.843014 28 6 0 6.350614 -0.175556 0.717264 29 6 0 5.237883 0.253469 -1.401964 30 6 0 6.408407 0.244287 -0.624113 31 6 0 7.654305 0.659637 -1.193584 32 1 0 -1.532780 -2.017346 1.027973 33 1 0 -0.384596 1.023916 1.175027 34 1 0 -1.874206 0.421605 1.936218 35 1 0 -0.168683 -2.145068 -1.712382 36 1 0 -1.810727 -2.717974 -1.355549 37 1 0 -0.414593 -3.508372 -0.604828 38 1 0 -1.072617 1.231540 -1.347326 39 1 0 -2.850940 0.073851 -2.536592 40 1 0 -6.007275 -1.482878 0.954266 41 1 0 -5.250593 -0.311704 -3.118333 42 1 0 -3.526834 2.336752 2.297464 43 1 0 3.115725 -1.435886 3.190227 44 1 0 -2.626795 4.576578 -1.107815 45 1 0 5.120115 -0.901416 2.299387 46 1 0 3.127984 -0.143654 -1.438552 47 1 0 7.252030 -0.185659 1.319909 48 1 0 5.279131 0.576706 -2.436356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154509 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013195 4.803950 6.617493 2.799070 1.362829 8 N 7.242632 5.060966 6.487271 4.816536 2.198464 9 N 9.384216 12.887151 15.862226 9.585116 11.098347 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742049 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436431 5.691538 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043819 3.891533 6.169414 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228122 6.633311 25 C 7.157714 5.454376 6.714458 4.048715 2.101155 26 C 4.723087 8.749512 12.494539 6.593836 7.748174 27 C 4.999937 8.098340 11.140168 4.952746 6.723581 28 C 6.100934 10.027576 13.602950 7.517208 8.763880 29 C 6.319801 9.462846 12.364813 6.121604 7.868891 30 C 6.794755 10.355676 13.551113 7.320371 8.824349 31 C 8.222136 11.748100 14.813811 8.545909 10.059045 32 H 2.777836 2.337567 6.100854 3.316661 4.136336 33 H 3.336453 3.898425 7.469129 2.614709 2.077559 34 H 3.494498 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961739 2.559144 5.235992 36 H 4.789108 3.900815 5.475179 3.133733 5.219708 37 H 3.803858 4.596841 7.096077 3.870689 5.975622 38 H 5.272825 4.631056 6.426153 0.978400 2.457022 39 H 6.527046 4.507279 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952674 3.520257 6.183512 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236339 6.769726 44 H 8.089683 6.457727 7.224875 4.645755 3.142787 45 H 4.451946 8.718823 12.727471 7.086915 7.985394 46 H 4.934415 7.488674 10.224994 4.035279 6.088152 47 H 6.797115 10.879857 14.592177 8.552225 9.659595 48 H 7.142877 9.942619 12.487319 6.276482 8.179585 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636468 10.689444 12.667089 0.000000 10 C 3.249781 3.008342 4.536124 10.423390 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459508 1.555469 13 C 4.698921 3.474842 4.471521 11.875764 1.542525 14 C 3.052686 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767715 12.973167 2.584762 17 C 5.536479 3.757089 4.790448 12.280685 2.561114 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879805 5.300479 5.331761 14.276496 3.879303 20 C 6.874015 4.792031 5.348425 13.639984 3.858983 21 C 6.070749 2.209495 1.328074 12.275977 3.633212 22 C 2.321374 6.534362 8.006422 7.792675 4.860388 23 C 7.429753 5.449903 5.579720 14.555874 4.346148 24 C 2.464449 6.721047 8.614854 5.408938 5.583197 25 C 6.411321 1.326980 1.359066 11.710872 4.165215 26 C 3.758695 7.884886 9.662423 4.843259 6.870382 27 C 2.843805 6.537203 8.613564 4.844128 5.649845 28 C 4.896248 8.738844 10.580893 3.518763 7.971273 29 C 4.232056 7.539700 9.628548 3.519036 6.942319 30 C 5.092855 8.590466 10.571610 2.595953 8.009675 31 C 6.490311 9.718260 11.702352 1.164493 9.328538 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966928 2.749237 4.169541 9.485044 2.168106 34 H 4.085548 3.319472 3.931722 11.152391 2.198919 35 H 2.834855 5.341112 7.231971 9.378970 2.853457 36 H 4.090495 5.570109 7.054953 11.121972 2.787628 37 H 3.281495 6.433137 8.042076 10.193261 3.518982 38 H 3.805201 1.944329 4.082391 9.748199 1.947732 39 H 5.318944 3.593342 5.007763 11.589257 2.725888 40 H 7.606464 6.136540 5.891143 15.110597 4.740157 41 H 7.619195 5.362976 5.929034 14.056132 4.728900 42 H 6.426028 3.239006 2.155235 12.889473 4.038666 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113771 2.106051 2.154522 11.860800 5.001758 45 H 4.121745 8.288059 9.906077 5.643002 7.159254 46 H 2.464422 5.816764 7.978537 5.660450 4.876578 47 H 5.861637 9.677373 11.439209 3.502120 8.946676 48 H 4.859213 7.683304 9.834459 3.502684 7.268860 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601774 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732928 8.383772 6.649095 4.749560 27 C 5.245067 5.861388 7.107411 5.410718 4.137943 28 C 7.392064 7.861324 9.489637 7.728582 5.999401 29 C 6.610319 7.126274 8.378311 6.688097 5.526346 30 C 7.576700 8.040543 9.494649 7.752524 6.331640 31 C 8.953647 9.362709 10.795382 9.062181 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217885 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752839 3.809389 3.776301 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975232 6.451710 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385580 6.903188 8.649377 6.958030 4.881148 46 H 4.593900 5.274548 6.268411 4.647400 3.731602 47 H 8.330742 8.757201 10.470485 8.704681 6.895202 48 H 7.070924 7.559808 8.627088 7.013297 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349222 6.861307 4.598457 5.043223 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310735 9.222837 25 C 4.978011 4.408619 7.281920 5.662791 5.154008 26 C 9.169218 9.211024 2.517350 10.538359 10.579028 27 C 8.161643 7.638501 2.491409 9.467802 9.012949 28 C 10.367331 10.208168 3.789829 11.729568 11.589780 29 C 9.484161 8.808545 3.773566 10.773890 10.173544 30 C 10.516461 10.035325 4.287112 11.844480 11.413323 31 C 11.863792 11.254795 5.718557 13.177790 12.623678 32 H 2.750837 3.875554 4.322194 3.984600 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364282 3.039643 5.372619 4.150126 3.879127 37 H 4.545043 4.663343 4.312750 5.510102 5.607822 38 H 4.046105 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831619 7.138586 4.449512 5.403036 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868318 4.968227 7.983507 6.453388 5.624235 45 H 9.290556 9.600148 2.749768 10.661801 10.942212 46 H 7.405573 6.685279 2.681127 8.666862 8.047701 47 H 11.295335 11.235326 4.663577 12.666271 12.615764 48 H 9.823518 8.890805 4.640229 11.059254 10.223303 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838268 2.544370 9.852543 0.000000 25 C 2.099198 7.726608 5.714544 7.954387 0.000000 26 C 8.875994 3.033872 11.155520 1.407326 9.063120 27 C 8.001089 3.787494 9.818239 1.406719 7.761490 28 C 9.906652 4.420306 12.263355 2.432158 9.877615 29 C 9.128021 4.971499 11.055266 2.432744 8.693298 30 C 10.027687 5.233406 12.225405 2.812985 9.715037 31 C 11.248976 6.641132 13.498467 4.244445 10.784057 32 H 4.989911 4.226923 4.861213 5.705580 6.084152 33 H 3.204491 3.880104 6.150101 4.678645 3.884426 34 H 2.655013 4.679349 5.114031 6.091566 4.152818 35 H 6.455623 4.891418 5.748380 4.940920 6.582733 36 H 6.208030 5.794531 4.341405 6.430613 6.653065 37 H 7.054616 4.629043 5.957240 5.383770 7.647077 38 H 3.702240 5.725627 5.152479 5.656118 3.169620 39 H 4.720158 7.344005 3.376333 7.484914 4.333995 40 H 5.113082 8.550807 2.165304 10.020296 6.412705 41 H 5.821050 9.491549 2.147123 9.899200 5.615848 42 H 1.080712 7.014810 5.213909 8.232116 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542282 6.316847 8.513524 1.081194 45 H 9.028964 2.735619 11.396904 2.167918 9.443202 46 H 7.407896 4.055270 8.919005 2.150473 7.064217 47 H 10.753227 5.077789 13.250780 3.414148 10.783751 48 H 9.452064 5.912821 11.208973 3.415002 8.790995 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753358 4.996384 6.856481 6.232715 7.070333 34 H 7.117407 6.553051 8.336072 7.858341 8.671125 35 H 6.285656 4.731326 7.230724 5.922862 7.081769 36 H 7.731048 6.403114 8.795904 7.649479 8.767220 37 H 6.553308 5.577652 7.656605 6.836473 7.786921 38 H 6.978569 5.313020 7.832420 6.386080 7.580464 39 H 8.873559 7.092425 9.763113 8.169988 9.456328 40 H 11.188942 10.286194 12.429106 11.619823 12.634221 41 H 11.280960 9.559386 12.219588 10.643001 11.935767 42 H 9.202447 8.555401 10.313714 9.738896 10.565180 43 H 2.923117 4.331288 4.262450 5.333450 5.311677 44 H 9.619109 8.170899 10.320250 8.979363 10.031829 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388501 3.254110 0.000000 34 H 10.032190 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100882 2.477809 4.869335 4.902254 1.773625 38 H 8.746993 4.050810 2.622736 3.475658 3.514519 39 H 10.606932 4.337831 4.556490 4.591402 3.577350 40 H 13.994371 4.506905 6.160136 4.655486 6.452803 41 H 13.083752 5.824363 6.625312 6.122599 5.582449 42 H 11.832920 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470121 5.943555 44 H 11.002310 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939102 7.127609 6.753691 46 H 4.603572 5.596176 4.531251 6.060568 3.866348 47 H 2.682162 8.978485 7.733183 9.167158 8.252336 48 H 2.681942 8.070491 6.732005 8.385326 6.132770 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432495 0.000000 40 H 4.946890 6.149105 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793073 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748299 43 H 6.824790 5.582184 6.726571 8.406953 9.393129 44 H 7.344237 8.397217 3.696229 4.729291 7.238565 45 H 8.043321 6.772273 7.496530 9.374197 11.223469 46 H 5.569998 4.956437 4.420920 6.082807 9.537927 47 H 9.782856 8.574505 8.855640 10.817114 13.327627 48 H 7.892347 7.242986 6.477616 8.146225 11.963326 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538358 7.691126 0.000000 44 H 5.901000 4.174065 9.359457 0.000000 45 H 11.715419 9.233389 2.257617 10.081273 0.000000 46 H 8.546956 8.024764 4.805789 7.450333 4.302904 47 H 13.267610 11.113149 4.708522 11.232272 2.452906 48 H 10.589120 10.151445 6.355256 8.959223 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347283404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2144 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2155 1063. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 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 0.000000697 -0.000003315 -0.000002358 2 9 0.000000444 -0.000002850 -0.000000825 3 9 -0.000000089 0.000000819 -0.000000198 4 8 -0.000000268 0.000001539 0.000000593 5 7 -0.000000229 -0.000001372 0.000003305 6 7 0.000000195 -0.000000133 -0.000001509 7 7 -0.000000395 0.000000214 0.000003980 8 7 -0.000000359 -0.000001552 0.000005690 9 7 -0.000000396 0.000003484 -0.000000010 10 6 0.000000045 -0.000000072 0.000000129 11 6 0.000000203 -0.000000446 -0.000001818 12 6 0.000000032 -0.000001559 0.000001434 13 6 -0.000000057 0.000000175 0.000000016 14 6 0.000000224 0.000001066 -0.000003151 15 6 0.000000388 -0.000001098 -0.000001813 16 6 0.000000169 -0.000001256 -0.000000357 17 6 -0.000000287 0.000001815 0.000000340 18 6 0.000000232 -0.000001029 -0.000001619 19 6 0.000000230 -0.000001043 -0.000000484 20 6 -0.000000311 0.000002054 0.000000311 21 6 -0.000000203 -0.000002216 0.000004218 22 6 0.000000571 -0.000002827 -0.000002062 23 6 -0.000000043 0.000000631 -0.000000159 24 6 0.000000133 -0.000000095 -0.000001295 25 6 -0.000000803 0.000000161 0.000005764 26 6 0.000000384 -0.000000938 -0.000001435 27 6 -0.000000133 0.000001729 -0.000000853 28 6 0.000000156 -0.000000023 -0.000001188 29 6 -0.000000215 0.000002621 -0.000000387 30 6 -0.000000113 0.000001788 -0.000000662 31 6 -0.000000439 0.000002640 -0.000000223 32 1 0.000000448 -0.000001609 -0.000002303 33 1 0.000000033 -0.000001619 0.000001558 34 1 0.000000244 -0.000002875 0.000000998 35 1 0.000000023 0.000002236 -0.000002690 36 1 0.000000170 0.000001515 -0.000003167 37 1 0.000000404 0.000000735 -0.000004455 38 1 -0.000000403 0.000001617 0.000001938 39 1 -0.000000432 0.000002921 0.000000705 40 1 0.000000364 -0.000002173 -0.000000845 41 1 -0.000000488 0.000003341 0.000000585 42 1 0.000000029 -0.000003596 0.000003801 43 1 0.000000729 -0.000003783 -0.000002310 44 1 -0.000000850 0.000001039 0.000006619 45 1 0.000000506 -0.000002313 -0.000001937 46 1 -0.000000236 0.000002360 -0.000000567 47 1 0.000000217 -0.000000710 -0.000001328 48 1 -0.000000524 0.000004001 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000022 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 19 20 21 79 DE= -1.55D-11 DEPred=-1.73D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00235 0.00257 0.00330 0.00522 Eigenvalues --- 0.00696 0.00965 0.01399 0.01432 0.01478 Eigenvalues --- 0.01749 0.01780 0.01941 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02125 0.02133 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02405 Eigenvalues --- 0.02446 0.02650 0.02938 0.03770 0.04590 Eigenvalues --- 0.04807 0.04921 0.05342 0.05503 0.05594 Eigenvalues --- 0.05624 0.05811 0.05888 0.06557 0.07189 Eigenvalues --- 0.07989 0.08285 0.08394 0.09407 0.12477 Eigenvalues --- 0.14005 0.14823 0.15569 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16031 Eigenvalues --- 0.16057 0.16080 0.16121 0.16405 0.17100 Eigenvalues --- 0.17782 0.18913 0.19466 0.20186 0.21987 Eigenvalues --- 0.22439 0.22757 0.22976 0.23963 0.23992 Eigenvalues --- 0.24249 0.24378 0.24878 0.24951 0.25001 Eigenvalues --- 0.25108 0.25611 0.25789 0.26194 0.26433 Eigenvalues --- 0.27898 0.28368 0.28883 0.29260 0.30647 Eigenvalues --- 0.31370 0.32023 0.33533 0.34351 0.34440 Eigenvalues --- 0.34548 0.34691 0.34733 0.34863 0.35155 Eigenvalues --- 0.35384 0.35435 0.35469 0.35542 0.35632 Eigenvalues --- 0.35669 0.35705 0.35840 0.35998 0.36187 Eigenvalues --- 0.36344 0.40773 0.41209 0.41350 0.41718 Eigenvalues --- 0.42173 0.42822 0.43989 0.44400 0.45272 Eigenvalues --- 0.45686 0.46277 0.46342 0.46981 0.47129 Eigenvalues --- 0.47215 0.48266 0.48706 0.49706 0.50733 Eigenvalues --- 0.51305 0.53017 0.53720 0.55428 0.59741 Eigenvalues --- 0.62331 0.63654 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.07358168D-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: 0.73786 0.26214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 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0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D87 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09236 0.00000 0.00001 -0.00000 0.00001 -3.09235 D90 0.04976 0.00000 0.00001 -0.00000 0.00001 0.04977 D91 0.05060 0.00000 0.00001 -0.00000 0.00001 0.05061 D92 -3.09047 0.00000 0.00001 -0.00000 0.00001 -3.09046 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 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3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.997973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779807 2.571935 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049518 -1.127858 -1.420460 4 8 0 -0.882469 0.274161 -1.279910 5 7 0 -2.122122 2.064591 0.712164 6 7 0 1.551499 -1.020741 0.240376 7 7 0 -1.799242 2.770888 -0.407745 8 7 0 -3.447464 3.818506 0.734400 9 7 0 8.667864 0.997768 -1.656624 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575613 0.259521 12 6 0 -1.443059 0.809675 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817700 -2.546685 -0.933204 15 6 0 0.479824 -1.401658 0.870028 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992369 1.062384 19 6 0 -5.327033 -1.140550 0.184224 20 6 0 -4.884655 -0.475831 -2.111447 21 6 0 -3.105018 2.705783 1.373428 22 6 0 2.426222 -1.373318 2.361538 23 6 0 -5.752034 -0.912987 -1.119042 24 6 0 3.961031 -0.571659 0.497263 25 6 0 -2.625294 3.807668 -0.347718 26 6 0 5.140658 -0.577550 1.264736 27 6 0 4.032656 -0.150473 -0.843009 28 6 0 6.350613 -0.175562 0.717263 29 6 0 5.237878 0.253484 -1.401958 30 6 0 6.408404 0.244293 -0.624110 31 6 0 7.654302 0.659646 -1.193580 32 1 0 -1.532782 -2.017347 1.027974 33 1 0 -0.384593 1.023915 1.175023 34 1 0 -1.874204 0.421607 1.936215 35 1 0 -0.168684 -2.145073 -1.712381 36 1 0 -1.810729 -2.717977 -1.355547 37 1 0 -0.414595 -3.508375 -0.604825 38 1 0 -1.072616 1.231536 -1.347330 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482873 0.954270 41 1 0 -5.250596 -0.311708 -3.118331 42 1 0 -3.526826 2.336758 2.297461 43 1 0 3.115725 -1.435893 3.190226 44 1 0 -2.626789 4.576576 -1.107823 45 1 0 5.120118 -0.901435 2.299383 46 1 0 3.127978 -0.143636 -1.438545 47 1 0 7.252032 -0.185672 1.319905 48 1 0 5.279125 0.576730 -2.436348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820513 7 N 6.013199 4.803950 6.617493 2.799070 1.362829 8 N 7.242636 5.060968 6.487275 4.816537 2.198464 9 N 9.384216 12.887147 15.862225 9.585112 11.098336 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742053 2.980882 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282388 10.028648 4.436432 5.691536 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891535 6.169417 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228121 6.633306 25 C 7.157718 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749511 12.494539 6.593837 7.748175 27 C 4.999937 8.098336 11.140167 4.952742 6.723568 28 C 6.100935 10.027575 13.602950 7.517209 8.763878 29 C 6.319801 9.462841 12.364812 6.121599 7.868877 30 C 6.794755 10.355673 13.551112 7.320368 8.824340 31 C 8.222136 11.748096 14.813810 8.545906 10.059035 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494501 2.318471 6.360188 3.368789 2.063774 35 H 4.399892 4.957172 6.961741 2.559143 5.235992 36 H 4.789107 3.900817 5.475181 3.133732 5.219708 37 H 3.803855 4.596842 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520260 6.183516 4.903521 2.135518 43 H 2.455651 6.854488 11.166266 6.236342 6.769728 44 H 8.089687 6.457728 7.224877 4.645755 3.142787 45 H 4.451947 8.718824 12.727472 7.086918 7.985400 46 H 4.934414 7.488668 10.224992 4.035270 6.088133 47 H 6.797116 10.879856 14.592178 8.552227 9.659596 48 H 7.142877 9.942613 12.487317 6.276475 8.179566 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689432 12.667073 0.000000 10 C 3.249779 3.008341 4.536125 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459500 1.555469 13 C 4.698921 3.474842 4.471524 11.875762 1.542525 14 C 3.052688 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767717 12.973164 2.584762 17 C 5.536479 3.757089 4.790450 12.280684 2.561114 18 C 1.385124 6.021760 7.786289 6.883042 4.476091 19 C 6.879805 5.300479 5.331764 14.276493 3.879303 20 C 6.874015 4.792031 5.348429 13.639983 3.858983 21 C 6.070745 2.209495 1.328074 12.275964 3.633213 22 C 2.321374 6.534364 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579723 14.555873 4.346148 24 C 2.464449 6.721043 8.614847 5.408938 5.583195 25 C 6.411317 1.326980 1.359066 11.710857 4.165216 26 C 3.758695 7.884887 9.662422 4.843259 6.870383 27 C 2.843805 6.537189 8.613548 4.844128 5.649840 28 C 4.896248 8.738842 10.580888 3.518763 7.971273 29 C 4.232056 7.539685 9.628529 3.519036 6.942314 30 C 5.092854 8.590457 10.571598 2.595953 8.009672 31 C 6.490310 9.718250 11.702338 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966924 2.749237 4.169540 9.485035 2.168106 34 H 4.085545 3.319472 3.931722 11.152383 2.198918 35 H 2.834857 5.341111 7.231971 9.378973 2.853457 36 H 4.090496 5.570108 7.054955 11.121974 2.787628 37 H 3.281496 6.433136 8.042077 10.193266 3.518982 38 H 3.805199 1.944328 4.082391 9.748193 1.947732 39 H 5.318944 3.593342 5.007766 11.589256 2.725888 40 H 7.606464 6.136539 5.891146 15.110594 4.740157 41 H 7.619196 5.362976 5.929037 14.056132 4.728900 42 H 6.426025 3.239006 2.155235 12.889459 4.038667 43 H 3.364635 7.402655 8.758724 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860785 5.001758 45 H 4.121745 8.288066 9.906083 5.643002 7.159256 46 H 2.464422 5.816743 7.978515 5.660450 4.876571 47 H 5.861637 9.677375 11.439208 3.502120 8.946677 48 H 4.859213 7.683283 9.834434 3.502684 7.268853 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732928 8.383772 6.649095 4.749560 27 C 5.245067 5.861377 7.107408 5.410723 4.137943 28 C 7.392064 7.861322 9.489637 7.728582 5.999401 29 C 6.610319 7.126263 8.378307 6.688102 5.526346 30 C 7.576700 8.040536 9.494647 7.752527 6.331640 31 C 8.953647 9.362701 10.795379 9.062183 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385580 6.903192 8.649379 6.958027 4.881148 46 H 4.593900 5.274533 6.268406 4.647407 3.731602 47 H 8.330742 8.757202 10.470486 8.704680 6.895202 48 H 7.070924 7.559794 8.627083 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349224 6.861304 4.598460 5.043226 22 C 6.704260 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851902 1.474286 9.310734 9.222837 25 C 4.978012 4.408620 7.281917 5.662792 5.154010 26 C 9.169218 9.211025 2.517350 10.538359 10.579029 27 C 8.161640 7.638499 2.491409 9.467800 9.012948 28 C 10.367330 10.208168 3.789829 11.729567 11.589781 29 C 9.484158 8.808543 3.773566 10.773887 10.173542 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863790 11.254794 5.718557 13.177788 12.623677 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658426 5.485827 5.770674 34 H 2.899344 4.129751 4.834891 4.175145 5.123649 35 H 4.565929 3.870095 4.130783 5.587015 5.018567 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663343 4.312751 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757299 4.831622 7.138582 4.449515 5.403039 43 H 7.626203 8.394163 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983505 6.453389 5.624236 45 H 9.290557 9.600150 2.749769 10.661802 10.942214 46 H 7.405568 6.685275 2.681127 8.666858 8.047698 47 H 11.295335 11.235328 4.663577 12.666271 12.615766 48 H 9.823513 8.890802 4.640229 11.059250 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838262 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954381 0.000000 26 C 8.875993 3.033873 11.155521 1.407326 9.063120 27 C 8.001074 3.787494 9.818237 1.406719 7.761474 28 C 9.906648 4.420307 12.263355 2.432158 9.877612 29 C 9.128004 4.971499 11.055264 2.432744 8.693280 30 C 10.027676 5.233406 12.225404 2.812985 9.715026 31 C 11.248963 6.641132 13.498466 4.244445 10.784044 32 H 4.989912 4.226923 4.861212 5.705581 6.084153 33 H 3.204490 3.880106 6.150101 4.678640 3.884426 34 H 2.655013 4.679349 5.114030 6.091562 4.152818 35 H 6.455624 4.891417 5.748382 4.940921 6.582732 36 H 6.208032 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383773 7.647077 38 H 3.702241 5.725629 5.152479 5.656115 3.169620 39 H 4.720161 7.344006 3.376333 7.484914 4.333996 40 H 5.113084 8.550806 2.165304 10.020295 6.412707 41 H 5.821053 9.491549 2.147122 9.899201 5.615850 42 H 1.080712 7.014809 5.213913 8.232109 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542284 6.316849 8.513519 1.081194 45 H 9.028969 2.735620 11.396905 2.167918 9.443209 46 H 7.407876 4.055270 8.919003 2.150473 7.064194 47 H 10.753226 5.077789 13.250780 3.414148 10.783751 48 H 9.452042 5.912821 11.208970 3.415002 8.790971 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753358 4.996372 6.856478 6.232703 7.070325 34 H 7.117406 6.553042 8.336070 7.858332 8.671118 35 H 6.285655 4.731331 7.230724 5.922866 7.081771 36 H 7.731047 6.403118 8.795904 7.649483 8.767222 37 H 6.553307 5.577660 7.656606 6.836480 7.786925 38 H 6.978571 5.313011 7.832420 6.386071 7.580459 39 H 8.873561 7.092423 9.763114 8.169986 9.456327 40 H 11.188941 10.286191 12.429105 11.619820 12.634218 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202445 8.555387 10.313709 9.738880 10.565169 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619110 8.170882 10.320247 8.979344 10.031817 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388493 3.254111 0.000000 34 H 10.032183 2.624875 1.777956 0.000000 35 H 8.326746 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050810 2.622737 3.475658 3.514518 39 H 10.606931 4.337830 4.556490 4.591402 3.577350 40 H 13.994368 4.506904 6.160136 4.655485 6.452805 41 H 13.083752 5.824362 6.625312 6.122598 5.582451 42 H 11.832908 4.954397 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002296 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939108 7.127613 6.753688 46 H 4.603572 5.596177 4.531233 6.060555 3.866357 47 H 2.682162 8.978486 7.733184 9.167159 8.252335 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957010 0.000000 41 H 4.553046 6.318488 4.793074 2.499082 4.304681 42 H 6.468370 7.230134 4.530913 5.380119 4.748302 43 H 6.824789 5.582182 6.726574 8.406954 9.393127 44 H 7.344237 8.397216 3.696229 4.729292 7.238567 45 H 8.043318 6.772268 7.496535 9.374200 11.223470 46 H 5.570005 4.956449 4.420906 6.082803 9.537923 47 H 9.782854 8.574504 8.855641 10.817116 13.327627 48 H 7.892353 7.242997 6.477603 8.146221 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715422 9.233393 2.257618 10.081281 0.000000 46 H 8.546955 8.024744 4.805789 7.450310 4.302904 47 H 13.267612 11.113148 4.708523 11.232273 2.452906 48 H 10.589119 10.151424 6.355256 8.959197 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348132293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1456 729. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000683 -0.000003319 -0.000002351 2 9 0.000000441 -0.000002860 -0.000000798 3 9 -0.000000077 0.000000824 -0.000000197 4 8 -0.000000275 0.000001539 0.000000632 5 7 -0.000000189 -0.000001317 0.000003234 6 7 0.000000204 -0.000000102 -0.000001492 7 7 -0.000000463 0.000000259 0.000004095 8 7 -0.000000424 -0.000001509 0.000005720 9 7 -0.000000471 0.000003449 0.000000021 10 6 0.000000015 -0.000000050 0.000000094 11 6 0.000000263 -0.000000503 -0.000001822 12 6 0.000000033 -0.000001567 0.000001430 13 6 -0.000000019 0.000000169 0.000000016 14 6 0.000000210 0.000001096 -0.000003123 15 6 0.000000346 -0.000001093 -0.000001810 16 6 0.000000187 -0.000001231 -0.000000403 17 6 -0.000000273 0.000001819 0.000000361 18 6 0.000000298 -0.000001046 -0.000001647 19 6 0.000000197 -0.000001050 -0.000000502 20 6 -0.000000298 0.000002058 0.000000310 21 6 -0.000000196 -0.000002273 0.000004216 22 6 0.000000586 -0.000002779 -0.000002108 23 6 -0.000000060 0.000000612 -0.000000133 24 6 0.000000145 -0.000000095 -0.000001292 25 6 -0.000000698 0.000000090 0.000005658 26 6 0.000000269 -0.000000941 -0.000001485 27 6 -0.000000152 0.000001688 -0.000000735 28 6 0.000000128 -0.000000048 -0.000001099 29 6 -0.000000346 0.000002612 -0.000000446 30 6 -0.000000188 0.000001744 -0.000000600 31 6 -0.000000149 0.000002749 -0.000000348 32 1 0.000000459 -0.000001612 -0.000002298 33 1 0.000000038 -0.000001636 0.000001549 34 1 0.000000251 -0.000002869 0.000000997 35 1 0.000000022 0.000002230 -0.000002693 36 1 0.000000163 0.000001512 -0.000003180 37 1 0.000000407 0.000000724 -0.000004460 38 1 -0.000000422 0.000001609 0.000001946 39 1 -0.000000441 0.000002929 0.000000697 40 1 0.000000366 -0.000002175 -0.000000846 41 1 -0.000000484 0.000003343 0.000000587 42 1 0.000000025 -0.000003595 0.000003815 43 1 0.000000731 -0.000003786 -0.000002302 44 1 -0.000000865 0.000001055 0.000006634 45 1 0.000000501 -0.000002305 -0.000001930 46 1 -0.000000225 0.000002349 -0.000000584 47 1 0.000000247 -0.000000691 -0.000001327 48 1 -0.000000496 0.000003995 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001809 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 0.000000015 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 19 20 21 80 DE= 5.91D-12 DEPred=-2.00D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00240 0.00294 0.00327 0.00535 Eigenvalues --- 0.00696 0.00964 0.01408 0.01430 0.01477 Eigenvalues --- 0.01750 0.01768 0.01940 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02104 0.02125 0.02132 Eigenvalues --- 0.02139 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02407 Eigenvalues --- 0.02446 0.02647 0.02937 0.03762 0.04664 Eigenvalues --- 0.04809 0.04936 0.05340 0.05505 0.05619 Eigenvalues --- 0.05624 0.05831 0.05881 0.06561 0.07190 Eigenvalues --- 0.07910 0.08290 0.08396 0.09406 0.12561 Eigenvalues --- 0.14011 0.14920 0.15648 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16031 Eigenvalues --- 0.16053 0.16083 0.16118 0.16421 0.17118 Eigenvalues --- 0.17786 0.18927 0.19537 0.20170 0.21991 Eigenvalues --- 0.22445 0.22769 0.23049 0.23992 0.24023 Eigenvalues --- 0.24262 0.24381 0.24880 0.24963 0.25012 Eigenvalues --- 0.25104 0.25617 0.25789 0.26199 0.26444 Eigenvalues --- 0.27888 0.28341 0.28914 0.29272 0.30694 Eigenvalues --- 0.31452 0.31939 0.32879 0.34364 0.34436 Eigenvalues --- 0.34546 0.34669 0.34730 0.34854 0.35148 Eigenvalues --- 0.35383 0.35435 0.35467 0.35540 0.35633 Eigenvalues --- 0.35671 0.35704 0.35815 0.36002 0.36136 Eigenvalues --- 0.36222 0.40771 0.41216 0.41382 0.41707 Eigenvalues --- 0.42152 0.42832 0.44011 0.44293 0.45247 Eigenvalues --- 0.45697 0.46284 0.46358 0.46947 0.47133 Eigenvalues --- 0.47194 0.48266 0.48639 0.49721 0.50863 Eigenvalues --- 0.51322 0.53055 0.53705 0.55434 0.59541 Eigenvalues --- 0.62066 0.63521 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.73596460D-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: 0.65623 0.34377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.153425D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571936 2 9 0 -3.577694 -1.139211 1.743112 3 9 0 -7.049516 -1.127861 -1.420466 4 8 0 -0.882469 0.274165 -1.279907 5 7 0 -2.122125 2.064591 0.712168 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799245 2.770890 -0.407740 8 7 0 -3.447471 3.818504 0.734403 9 7 0 8.667867 0.997759 -1.656629 10 6 0 -1.573647 -0.217556 -0.146180 11 6 0 -0.893207 -1.575611 0.259522 12 6 0 -1.443061 0.809676 1.014521 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546683 -0.933204 15 6 0 0.479825 -1.401655 0.870029 16 6 0 -3.987531 -0.910857 0.464960 17 6 0 -3.547702 -0.259429 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140553 0.184221 20 6 0 -4.884653 -0.475830 -2.111449 21 6 0 -3.105024 2.705781 1.373430 22 6 0 2.426222 -1.373312 2.361539 23 6 0 -5.752033 -0.912988 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625298 3.807669 -0.347713 26 6 0 5.140658 -0.577546 1.264736 27 6 0 4.032658 -0.150478 -0.843012 28 6 0 6.350614 -0.175561 0.717262 29 6 0 5.237881 0.253476 -1.401962 30 6 0 6.408406 0.244288 -0.624113 31 6 0 7.654304 0.659639 -1.193584 32 1 0 -1.532780 -2.017346 1.027974 33 1 0 -0.384596 1.023916 1.175027 34 1 0 -1.874207 0.421606 1.936217 35 1 0 -0.168683 -2.145069 -1.712381 36 1 0 -1.810727 -2.717975 -1.355547 37 1 0 -0.414593 -3.508372 -0.604825 38 1 0 -1.072617 1.231539 -1.347326 39 1 0 -2.850940 0.073849 -2.536592 40 1 0 -6.007275 -1.482878 0.954266 41 1 0 -5.250593 -0.311706 -3.118333 42 1 0 -3.526834 2.336754 2.297462 43 1 0 3.115725 -1.435886 3.190228 44 1 0 -2.626792 4.576578 -1.107818 45 1 0 5.120118 -0.901427 2.299384 46 1 0 3.127981 -0.143643 -1.438548 47 1 0 7.252032 -0.185669 1.319905 48 1 0 5.279128 0.576717 -2.436352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154510 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013195 4.803951 6.617494 2.799070 1.362829 8 N 7.242633 5.060968 6.487274 4.816536 2.198464 9 N 9.384216 12.887150 15.862225 9.585114 11.098345 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742050 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436431 5.691538 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043820 3.891535 6.169415 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188617 5.935240 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228121 6.633311 25 C 7.157714 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494539 6.593836 7.748177 27 C 4.999937 8.098339 11.140167 4.952744 6.723576 28 C 6.100935 10.027577 13.602950 7.517209 8.763882 29 C 6.319801 9.462845 12.364811 6.121601 7.868886 30 C 6.794755 10.355676 13.551112 7.320370 8.824348 31 C 8.222136 11.748099 14.813810 8.545908 10.059044 32 H 2.777836 2.337566 6.100854 3.316661 4.136336 33 H 3.336453 3.898425 7.469129 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961738 2.559143 5.235992 36 H 4.789108 3.900815 5.475179 3.133733 5.219708 37 H 3.803858 4.596841 7.096077 3.870688 5.975622 38 H 5.272825 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952675 3.520259 6.183513 4.903520 2.135518 43 H 2.455651 6.854489 11.166267 6.236340 6.769727 44 H 8.089683 6.457728 7.224878 4.645755 3.142787 45 H 4.451946 8.718825 12.727472 7.086916 7.985400 46 H 4.934414 7.488671 10.224992 4.035274 6.088144 47 H 6.797116 10.879859 14.592178 8.552227 9.659599 48 H 7.142877 9.942617 12.487317 6.276478 8.179578 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975102 2.262440 0.000000 9 N 7.636467 10.689441 12.667085 0.000000 10 C 3.249781 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459507 1.555469 13 C 4.698921 3.474842 4.471522 11.875763 1.542525 14 C 3.052686 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370980 4.767716 12.973166 2.584762 17 C 5.536479 3.757090 4.790449 12.280684 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276495 3.879303 20 C 6.874015 4.792031 5.348427 13.639983 3.858983 21 C 6.070748 2.209495 1.328074 12.275975 3.633212 22 C 2.321374 6.534362 8.006422 7.792675 4.860389 23 C 7.429753 5.449904 5.579722 14.555873 4.346148 24 C 2.464449 6.721046 8.614853 5.408938 5.583196 25 C 6.411320 1.326980 1.359066 11.710868 4.165216 26 C 3.758695 7.884888 9.662426 4.843259 6.870383 27 C 2.843805 6.537197 8.613558 4.844128 5.649843 28 C 4.896248 8.738845 10.580894 3.518763 7.971274 29 C 4.232056 7.539694 9.628541 3.519036 6.942317 30 C 5.092854 8.590463 10.571607 2.595953 8.009674 31 C 6.490311 9.718257 11.702349 1.164493 9.328537 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966928 2.749237 4.169541 9.485043 2.168106 34 H 4.085548 3.319472 3.931722 11.152390 2.198918 35 H 2.834855 5.341112 7.231971 9.378970 2.853457 36 H 4.090495 5.570109 7.054954 11.121972 2.787628 37 H 3.281494 6.433136 8.042077 10.193262 3.518982 38 H 3.805200 1.944328 4.082391 9.748197 1.947732 39 H 5.318944 3.593342 5.007763 11.589256 2.725888 40 H 7.606464 6.136541 5.891145 15.110596 4.740157 41 H 7.619195 5.362977 5.929035 14.056130 4.728900 42 H 6.426028 3.239006 2.155235 12.889471 4.038666 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113770 2.106051 2.154522 11.860795 5.001758 45 H 4.121745 8.288064 9.906083 5.643002 7.159256 46 H 2.464422 5.816754 7.978527 5.660450 4.876575 47 H 5.861637 9.677376 11.439212 3.502120 8.946677 48 H 4.859213 7.683295 9.834449 3.502684 7.268857 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601774 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732931 8.383773 6.649094 4.749560 27 C 5.245067 5.861384 7.107409 5.410720 4.137943 28 C 7.392064 7.861325 9.489637 7.728581 5.999401 29 C 6.610319 7.126271 8.378309 6.688098 5.526346 30 C 7.576700 8.040542 9.494648 7.752524 6.331640 31 C 8.953647 9.362708 10.795381 9.062181 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662736 43 H 4.967906 5.528000 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385580 6.903192 8.649379 6.958028 4.881148 46 H 4.593900 5.274542 6.268408 4.647403 3.731602 47 H 8.330742 8.757204 10.470486 8.704679 6.895202 48 H 7.070924 7.559803 8.627085 7.013300 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349222 6.861307 4.598458 5.043224 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474286 9.310735 9.222837 25 C 4.978012 4.408620 7.281919 5.662793 5.154009 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161642 7.638500 2.491409 9.467801 9.012948 28 C 10.367332 10.208168 3.789829 11.729568 11.589780 29 C 9.484160 8.808543 3.773566 10.773889 10.173542 30 C 10.516460 10.035324 4.287113 11.844479 11.413322 31 C 11.863792 11.254794 5.718557 13.177789 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565927 3.870094 4.130782 5.587014 5.018565 36 H 3.364282 3.039643 5.372619 4.150126 3.879127 37 H 4.545043 4.663344 4.312749 5.510102 5.607822 38 H 4.046105 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831620 7.138586 4.449513 5.403036 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453390 5.624236 45 H 9.290558 9.600149 2.749769 10.661803 10.942213 46 H 7.405570 6.685276 2.681127 8.666859 8.047698 47 H 11.295336 11.235327 4.663577 12.666272 12.615765 48 H 9.823515 8.890802 4.640229 11.059252 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838268 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714545 7.954385 0.000000 26 C 8.875997 3.033873 11.155521 1.407326 9.063122 27 C 8.001083 3.787494 9.818238 1.406719 7.761483 28 C 9.906654 4.420307 12.263356 2.432158 9.877616 29 C 9.128015 4.971499 11.055265 2.432744 8.693291 30 C 10.027685 5.233406 12.225404 2.812985 9.715034 31 C 11.248974 6.641132 13.498466 4.244445 10.784053 32 H 4.989912 4.226923 4.861213 5.705580 6.084153 33 H 3.204491 3.880105 6.150101 4.678644 3.884426 34 H 2.655013 4.679350 5.114030 6.091566 4.152819 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794531 4.341405 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383770 7.647077 38 H 3.702240 5.725627 5.152479 5.656116 3.169620 39 H 4.720159 7.344005 3.376333 7.484913 4.333995 40 H 5.113084 8.550807 2.165304 10.020296 6.412707 41 H 5.821050 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014810 5.213910 8.232115 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542282 6.316849 8.513522 1.081194 45 H 9.028970 2.735619 11.396905 2.167918 9.443208 46 H 7.407887 4.055270 8.919003 2.150473 7.064206 47 H 10.753230 5.077789 13.250780 3.414148 10.783754 48 H 9.452056 5.912821 11.208971 3.415002 8.790984 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753361 4.996380 6.856483 6.232712 7.070332 34 H 7.117410 6.553048 8.336075 7.858339 8.671124 35 H 6.285655 4.731327 7.230723 5.922863 7.081769 36 H 7.731047 6.403115 8.795903 7.649480 8.767220 37 H 6.553306 5.577654 7.656603 6.836475 7.786921 38 H 6.978570 5.313015 7.832421 6.386076 7.580462 39 H 8.873560 7.092423 9.763113 8.169986 9.456327 40 H 11.188943 10.286193 12.429106 11.619822 12.634220 41 H 11.280961 9.559385 12.219588 10.643000 11.935766 42 H 9.202450 8.555397 10.313716 9.738891 10.565178 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619111 8.170891 10.320251 8.979355 10.031825 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388500 3.254110 0.000000 34 H 10.032190 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100882 2.477809 4.869334 4.902254 1.773625 38 H 8.746991 4.050810 2.622737 3.475658 3.514519 39 H 10.606931 4.337831 4.556490 4.591402 3.577349 40 H 13.994370 4.506905 6.160136 4.655485 6.452803 41 H 13.083751 5.824363 6.625312 6.122598 5.582449 42 H 11.832919 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470122 5.943555 44 H 11.002305 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939108 7.127614 6.753689 46 H 4.603572 5.596176 4.531244 6.060563 3.866352 47 H 2.682163 8.978485 7.733187 9.167162 8.252334 48 H 2.681942 8.070491 6.732000 8.385321 6.132772 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204871 4.743398 2.432495 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318488 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380116 4.748300 43 H 6.824790 5.582184 6.726571 8.406953 9.393129 44 H 7.344238 8.397216 3.696229 4.729292 7.238567 45 H 8.043319 6.772268 7.496532 9.374198 11.223471 46 H 5.570001 4.956443 4.420912 6.082804 9.537925 47 H 9.782854 8.574502 8.855641 10.817115 13.327629 48 H 7.892350 7.242990 6.477610 8.146222 11.963324 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901001 4.174065 9.359456 0.000000 45 H 11.715420 9.233395 2.257617 10.081279 0.000000 46 H 8.546954 8.024755 4.805789 7.450321 4.302904 47 H 13.267610 11.113154 4.708522 11.232275 2.452906 48 H 10.589118 10.151437 6.355256 8.959211 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347121815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000698 -0.000003328 -0.000002339 2 9 0.000000446 -0.000002853 -0.000000809 3 9 -0.000000089 0.000000825 -0.000000197 4 8 -0.000000270 0.000001539 0.000000614 5 7 -0.000000215 -0.000001348 0.000003276 6 7 0.000000203 -0.000000104 -0.000001485 7 7 -0.000000443 0.000000197 0.000004069 8 7 -0.000000386 -0.000001516 0.000005706 9 7 -0.000000556 0.000003429 0.000000062 10 6 0.000000020 -0.000000053 0.000000121 11 6 0.000000231 -0.000000483 -0.000001827 12 6 0.000000022 -0.000001548 0.000001428 13 6 -0.000000032 0.000000162 0.000000031 14 6 0.000000214 0.000001092 -0.000003132 15 6 0.000000379 -0.000001085 -0.000001829 16 6 0.000000181 -0.000001237 -0.000000400 17 6 -0.000000274 0.000001814 0.000000357 18 6 0.000000257 -0.000001042 -0.000001635 19 6 0.000000205 -0.000001042 -0.000000504 20 6 -0.000000306 0.000002056 0.000000304 21 6 -0.000000160 -0.000002254 0.000004188 22 6 0.000000586 -0.000002796 -0.000002106 23 6 -0.000000050 0.000000616 -0.000000119 24 6 0.000000137 -0.000000097 -0.000001295 25 6 -0.000000766 0.000000142 0.000005703 26 6 0.000000275 -0.000000950 -0.000001482 27 6 -0.000000157 0.000001693 -0.000000742 28 6 0.000000131 -0.000000084 -0.000001004 29 6 -0.000000428 0.000002622 -0.000000495 30 6 -0.000000296 0.000001717 -0.000000552 31 6 0.000000105 0.000002828 -0.000000467 32 1 0.000000455 -0.000001614 -0.000002295 33 1 0.000000033 -0.000001634 0.000001550 34 1 0.000000254 -0.000002867 0.000000988 35 1 0.000000021 0.000002230 -0.000002691 36 1 0.000000164 0.000001514 -0.000003177 37 1 0.000000407 0.000000723 -0.000004457 38 1 -0.000000410 0.000001614 0.000001937 39 1 -0.000000436 0.000002923 0.000000694 40 1 0.000000367 -0.000002170 -0.000000846 41 1 -0.000000485 0.000003341 0.000000582 42 1 0.000000027 -0.000003595 0.000003819 43 1 0.000000725 -0.000003790 -0.000002307 44 1 -0.000000859 0.000001050 0.000006621 45 1 0.000000514 -0.000002313 -0.000001937 46 1 -0.000000219 0.000002358 -0.000000578 47 1 0.000000264 -0.000000694 -0.000001337 48 1 -0.000000483 0.000004014 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000031 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 19 20 21 81 Trust test= 0.00D+00 RLast= 9.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00048 0.00241 0.00292 0.00321 0.00530 Eigenvalues --- 0.00695 0.00965 0.01410 0.01431 0.01479 Eigenvalues --- 0.01748 0.01772 0.01937 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02124 0.02133 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02405 Eigenvalues --- 0.02446 0.02655 0.02937 0.03766 0.04602 Eigenvalues --- 0.04797 0.04915 0.05341 0.05503 0.05593 Eigenvalues --- 0.05623 0.05820 0.05893 0.06559 0.07205 Eigenvalues --- 0.07958 0.08279 0.08397 0.09406 0.12532 Eigenvalues --- 0.13993 0.14840 0.15576 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16033 Eigenvalues --- 0.16054 0.16082 0.16116 0.16409 0.17100 Eigenvalues --- 0.17787 0.18894 0.19497 0.20170 0.21983 Eigenvalues --- 0.22444 0.22749 0.22996 0.23977 0.23993 Eigenvalues --- 0.24256 0.24382 0.24881 0.24940 0.24998 Eigenvalues --- 0.25105 0.25615 0.25788 0.26195 0.26424 Eigenvalues --- 0.27945 0.28347 0.28876 0.29276 0.30615 Eigenvalues --- 0.31367 0.31997 0.33115 0.34360 0.34439 Eigenvalues --- 0.34547 0.34678 0.34734 0.34849 0.35153 Eigenvalues --- 0.35375 0.35435 0.35465 0.35541 0.35634 Eigenvalues --- 0.35673 0.35704 0.35821 0.36002 0.36158 Eigenvalues --- 0.36232 0.40779 0.41236 0.41295 0.41652 Eigenvalues --- 0.42140 0.42822 0.44014 0.44341 0.45335 Eigenvalues --- 0.45711 0.46284 0.46327 0.46964 0.47131 Eigenvalues --- 0.47198 0.48242 0.48674 0.49716 0.50766 Eigenvalues --- 0.51306 0.53005 0.53703 0.55450 0.59593 Eigenvalues --- 0.62227 0.63483 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.61369979D-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= 4.81908776D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.698304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779813 2.571942 2 9 0 -3.577692 -1.139187 1.743125 3 9 0 -7.049522 -1.127862 -1.420444 4 8 0 -0.882469 0.274140 -1.279920 5 7 0 -2.122111 2.064594 0.712139 6 7 0 1.551496 -1.020744 0.240383 7 7 0 -1.799230 2.770879 -0.407778 8 7 0 -3.447445 3.818516 0.734359 9 7 0 8.667850 0.997810 -1.656612 10 6 0 -1.573645 -0.217565 -0.146185 11 6 0 -0.893210 -1.575618 0.259530 12 6 0 -1.443052 0.809679 1.014505 13 6 0 -3.058495 -0.466921 -0.481487 14 6 0 -0.817704 -2.546702 -0.933187 15 6 0 0.479822 -1.401662 0.870036 16 6 0 -3.987531 -0.910847 0.464970 17 6 0 -3.547705 -0.259451 -1.777331 18 6 0 2.665978 -0.992374 1.062390 19 6 0 -5.327034 -1.140541 0.184238 20 6 0 -4.884658 -0.475850 -2.111441 21 6 0 -3.105003 2.705797 1.373398 22 6 0 2.426222 -1.373324 2.361544 23 6 0 -5.752037 -0.912991 -1.119030 24 6 0 3.961028 -0.571659 0.497268 25 6 0 -2.625276 3.807663 -0.347760 26 6 0 5.140671 -0.577636 1.264714 27 6 0 4.032632 -0.150380 -0.842976 28 6 0 6.350624 -0.175637 0.717243 29 6 0 5.237851 0.253588 -1.401923 30 6 0 6.408394 0.244313 -0.624101 31 6 0 7.654290 0.659678 -1.193570 32 1 0 -1.532786 -2.017344 1.027986 33 1 0 -0.384585 1.023916 1.175006 34 1 0 -1.874196 0.421621 1.936206 35 1 0 -0.168686 -2.145097 -1.712366 36 1 0 -1.810733 -2.717994 -1.355529 37 1 0 -0.414603 -3.508390 -0.604798 38 1 0 -1.072611 1.231515 -1.347348 39 1 0 -2.850943 0.073815 -2.536597 40 1 0 -6.007277 -1.482853 0.954289 41 1 0 -5.250600 -0.311737 -3.118327 42 1 0 -3.526811 2.336784 2.297436 43 1 0 3.115726 -1.435893 3.190232 44 1 0 -2.626769 4.576563 -1.107873 45 1 0 5.120147 -0.901602 2.299335 46 1 0 3.127941 -0.143478 -1.438491 47 1 0 7.252056 -0.185814 1.319863 48 1 0 5.279083 0.576907 -2.436290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665521 4.289583 6.325971 0.000000 5 N 5.154526 3.666860 6.246525 2.951396 0.000000 6 N 2.575303 5.346104 8.760556 3.148369 4.820503 7 N 6.013211 4.803949 6.617495 2.799069 1.362829 8 N 7.242649 5.060967 6.487279 4.816536 2.198464 9 N 9.384216 12.887135 15.862220 9.585102 11.098299 10 C 3.910800 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098059 6.397107 2.406580 3.868617 12 C 3.742065 2.980881 6.412141 2.421867 1.458547 13 C 5.065582 2.381261 4.152925 2.433466 2.951293 14 C 3.921284 4.094053 6.409843 2.842809 5.066816 15 C 1.766452 4.158677 7.874788 3.047369 4.337040 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310326 3.628835 3.625498 2.763263 3.692013 18 C 2.552559 6.282385 10.028647 4.436433 5.691531 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696608 21 C 6.043836 3.891534 6.169419 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188624 5.935246 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662019 11.190138 5.228119 6.633293 25 C 7.157731 5.454376 6.714463 4.048715 2.101155 26 C 4.723088 8.749518 12.494544 6.593853 7.748207 27 C 4.999936 8.098314 11.140157 4.952712 6.723493 28 C 6.100935 10.027578 13.602954 7.517219 8.763897 29 C 6.319800 9.462820 12.364801 6.121570 7.868802 30 C 6.794755 10.355663 13.551109 7.320360 8.824312 31 C 8.222136 11.748085 14.813807 8.545896 10.059002 32 H 2.777836 2.337568 6.100850 3.316661 4.136337 33 H 3.336472 3.898424 7.469130 2.614711 2.077559 34 H 3.494512 2.318469 6.360189 3.368789 2.063774 35 H 4.399887 4.957176 6.961745 2.559141 5.235990 36 H 4.789102 3.900824 5.475185 3.133729 5.219709 37 H 3.803845 4.596846 7.096080 3.870687 5.975622 38 H 5.272837 4.631056 6.426155 0.978400 2.457022 39 H 6.527050 4.507278 4.507537 2.343984 3.879263 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409058 5.207399 2.604801 4.775308 5.486972 42 H 5.952690 3.520259 6.183518 4.903521 2.135518 43 H 2.455652 6.854487 11.166266 6.236347 6.769733 44 H 8.089700 6.457727 7.224881 4.645754 3.142787 45 H 4.451947 8.718843 12.727482 7.086948 7.985475 46 H 4.934413 7.488633 10.224974 4.035212 6.088008 47 H 6.797116 10.879867 14.592186 8.552247 9.659642 48 H 7.142875 9.942582 12.487301 6.276430 8.179455 6 7 8 9 10 6 N 0.000000 7 N 5.101360 0.000000 8 N 6.975088 2.262440 0.000000 9 N 7.636468 10.689392 12.667023 0.000000 10 C 3.249775 3.008341 4.536125 10.423375 0.000000 11 C 2.506958 4.489789 5.987174 10.085038 1.572229 12 C 3.594026 2.448684 3.626179 10.459473 1.555469 13 C 4.698918 3.474843 4.471525 11.875753 1.542525 14 C 3.052691 5.432873 7.086059 10.151977 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544668 4.370979 4.767718 12.973155 2.584762 17 C 5.536478 3.757092 4.790454 12.280678 2.561114 18 C 1.385124 6.021756 7.786283 6.883042 4.476090 19 C 6.879802 5.300480 5.331766 14.276485 3.879303 20 C 6.874014 4.792034 5.348433 13.639978 3.858984 21 C 6.070734 2.209495 1.328074 12.275921 3.633213 22 C 2.321375 6.534371 8.006428 7.792674 4.860392 23 C 7.429752 5.449905 5.579727 14.555867 4.346148 24 C 2.464449 6.721029 8.614831 5.408938 5.583190 25 C 6.411307 1.326981 1.359066 11.710810 4.165216 26 C 3.758693 7.884922 9.662461 4.843260 6.870395 27 C 2.843807 6.537107 8.613459 4.844129 5.649812 28 C 4.896246 8.738864 10.580912 3.518764 7.971280 29 C 4.232057 7.539601 9.628436 3.519037 6.942287 30 C 5.092854 8.590426 10.571561 2.595953 8.009662 31 C 6.490311 9.718213 11.702294 1.164493 9.328524 32 H 3.335615 5.005946 6.148935 10.970469 2.149315 33 H 2.966911 2.749236 4.169540 9.485005 2.168106 34 H 4.085535 3.319472 3.931723 11.152357 2.198918 35 H 2.834859 5.341109 7.231971 9.378984 2.853456 36 H 4.090499 5.570107 7.054957 11.121985 2.787628 37 H 3.281502 6.433135 8.042078 10.193286 3.518982 38 H 3.805193 1.944327 4.082391 9.748171 1.947732 39 H 5.318943 3.593345 5.007769 11.589250 2.725888 40 H 7.606461 6.136540 5.891147 15.110586 4.740157 41 H 7.619195 5.362980 5.929042 14.056129 4.728900 42 H 6.426014 3.239006 2.155235 12.889418 4.038668 43 H 3.364635 7.402661 8.758729 7.761500 5.882703 44 H 7.113757 2.106051 2.154522 11.860734 5.001758 45 H 4.121741 8.288145 9.906175 5.643003 7.159283 46 H 2.464425 5.816602 7.978369 5.660451 4.876521 47 H 5.861636 9.677425 11.439266 3.502120 8.946693 48 H 4.859215 7.683155 9.834293 3.502684 7.268813 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539896 3.930630 3.090414 0.000000 15 C 1.512678 2.933997 3.901287 2.499260 0.000000 16 C 3.171585 3.120348 1.398557 3.831275 4.512451 17 C 3.595475 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487072 5.952247 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853863 5.853040 20 C 4.771023 4.823772 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642337 6.243917 4.770232 2.452319 23 C 5.093889 5.107535 2.803678 5.201076 6.559820 24 C 4.962668 5.601759 7.088203 5.365004 3.598146 25 C 5.687581 3.498761 4.298562 6.632345 6.185607 26 C 6.197910 6.732953 8.383781 6.649077 4.749558 27 C 5.245068 5.861319 7.107387 5.410754 4.137944 28 C 7.392062 7.861335 9.489642 7.728570 5.999400 29 C 6.610320 7.126207 8.378287 6.688130 5.526346 30 C 7.576700 8.040514 9.494640 7.752535 6.331639 31 C 8.953647 9.362677 10.795371 9.062193 7.744713 32 H 1.093025 2.828479 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169098 2.592997 34 H 2.786133 1.089040 2.835015 4.261517 3.162669 35 H 2.176606 4.217882 3.561226 1.090702 2.764427 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724994 4.031861 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809386 3.776302 39 H 3.791000 3.890241 2.135170 3.684033 4.987602 40 H 5.161877 5.107982 3.433495 5.623700 6.488154 41 H 5.656338 5.730209 3.432540 5.424064 7.066308 42 H 5.137684 2.884444 3.975235 6.451714 5.662733 43 H 4.967907 5.528005 7.248546 5.805889 3.511762 44 H 6.536387 4.482755 5.100537 7.351471 7.021553 45 H 6.385575 6.903249 8.649399 6.957990 4.881145 46 H 4.593904 5.274436 6.268370 4.647465 3.731603 47 H 8.330740 8.757234 10.470499 8.704657 6.895201 48 H 7.070927 7.559713 8.627052 7.013349 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680773 6.871029 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349227 6.861298 4.598461 5.043229 22 C 6.704260 7.352468 1.374921 8.056539 8.617542 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955858 7.851900 1.474285 9.310730 9.222836 25 C 4.978013 4.408624 7.281913 5.662794 5.154014 26 C 9.169225 9.211034 2.517350 10.538365 10.579036 27 C 8.161621 7.638483 2.491409 9.467784 9.012935 28 C 10.367335 10.208175 3.789829 11.729571 11.589787 29 C 9.484138 8.808526 3.773565 10.773871 10.173529 30 C 10.516451 10.035319 4.287112 11.844472 11.413319 31 C 11.863781 11.254788 5.718557 13.177781 12.623673 32 H 2.750836 3.875551 4.322194 3.984597 4.844302 33 H 4.150745 4.513164 3.658421 5.485827 5.770675 34 H 2.899343 4.129751 4.834885 4.175144 5.123650 35 H 4.565933 3.870097 4.130781 5.587020 5.018570 36 H 3.364290 3.039642 5.372619 4.150134 3.879128 37 H 4.545047 4.663343 4.312751 5.510106 5.607822 38 H 4.046106 2.921293 4.972883 5.106125 4.246249 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687784 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757299 4.831624 7.138576 4.449516 5.403041 43 H 7.626204 8.394165 2.219616 8.966796 9.645495 44 H 5.868320 4.968231 7.983500 6.453391 5.624241 45 H 9.290575 9.600168 2.749767 10.661816 10.942228 46 H 7.405536 6.685246 2.681126 8.666833 8.047676 47 H 11.295346 11.235340 4.663577 12.666280 12.615776 48 H 9.823485 8.890776 4.640229 11.059227 10.223280 21 22 23 24 25 21 C 0.000000 22 C 6.943350 0.000000 23 C 5.129777 8.900012 0.000000 24 C 7.838247 2.544370 9.852540 0.000000 25 C 2.099198 7.726616 5.714548 7.954366 0.000000 26 C 8.876028 3.033874 11.155527 1.407326 9.063159 27 C 8.000993 3.787492 9.818224 1.406719 7.761385 28 C 9.906669 4.420307 12.263360 2.432158 9.877637 29 C 9.127922 4.971498 11.055251 2.432743 8.693187 30 C 10.027643 5.233405 12.225400 2.812985 9.714990 31 C 11.248925 6.641132 13.498461 4.244445 10.784001 32 H 4.989914 4.226923 4.861209 5.705581 6.084154 33 H 3.204490 3.880112 6.150102 4.678626 3.884425 34 H 2.655014 4.679352 5.114030 6.091550 4.152819 35 H 6.455623 4.891413 5.748386 4.940923 6.582731 36 H 6.208035 5.794528 4.341410 6.430617 6.653066 37 H 7.054618 4.629036 5.957242 5.383779 7.647076 38 H 3.702241 5.725635 5.152481 5.656109 3.169620 39 H 4.720163 7.344009 3.376333 7.484913 4.334000 40 H 5.113085 8.550804 2.165304 10.020291 6.412708 41 H 5.821056 9.491551 2.147122 9.899200 5.615855 42 H 1.080712 7.014814 5.213914 8.232094 3.158055 43 H 7.691030 1.079840 9.873215 2.951862 8.542328 44 H 3.144070 8.542290 6.316852 8.513503 1.081194 45 H 9.029052 2.735622 11.396918 2.167917 9.443298 46 H 7.407745 4.055267 8.918981 2.150473 7.064045 47 H 10.753277 5.077791 13.250790 3.414148 10.783809 48 H 9.451920 5.912819 11.208950 3.415002 8.790827 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459166 1.431460 32 H 6.831093 6.161163 8.101642 7.543416 8.420620 33 H 5.753388 4.996302 6.856494 6.232637 7.070299 34 H 7.117428 6.552988 8.336082 7.858280 8.671097 35 H 6.285635 4.731364 7.230710 5.922897 7.081779 36 H 7.731030 6.403145 8.795892 7.649510 8.767229 37 H 6.553279 5.577710 7.656587 6.836528 7.786940 38 H 6.978593 5.312959 7.832435 6.386020 7.580442 39 H 8.873570 7.092406 9.763122 8.169970 9.456323 40 H 11.188946 10.286176 12.429108 11.619805 12.634212 41 H 11.280969 9.559375 12.219596 10.642990 11.935766 42 H 9.202478 8.555311 10.313729 9.738802 10.565137 43 H 2.923120 4.331285 4.262451 5.333446 5.311675 44 H 9.619151 8.170789 10.320274 8.979245 10.031780 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878637 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388464 3.254112 0.000000 34 H 10.032159 2.624876 1.777956 0.000000 35 H 8.326756 3.063759 4.292572 4.775865 0.000000 36 H 10.050948 2.499862 4.737024 4.549366 1.775348 37 H 9.100905 2.477809 4.869333 4.902254 1.773625 38 H 8.746968 4.050810 2.622736 3.475657 3.514516 39 H 10.606926 4.337827 4.556491 4.591402 3.577350 40 H 13.994361 4.506904 6.160136 4.655485 6.452810 41 H 13.083750 5.824359 6.625313 6.122599 5.582453 42 H 11.832870 4.954399 3.585674 2.555283 6.887871 43 H 6.648887 5.159656 4.729056 5.470124 5.943550 44 H 11.002250 7.017002 4.781237 5.205413 7.182500 45 H 4.589103 6.864599 5.939176 7.127666 6.753649 46 H 4.603573 5.596183 4.531116 6.060470 3.866424 47 H 2.682163 8.978482 7.733222 9.167188 8.252310 48 H 2.681942 8.070496 6.731895 8.385239 6.132826 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842628 0.000000 39 H 3.204865 4.743395 2.432498 0.000000 40 H 4.946899 6.149110 6.084098 4.957009 0.000000 41 H 4.553044 6.318488 4.793076 2.499082 4.304680 42 H 6.468374 7.230135 4.530912 5.380121 4.748303 43 H 6.824787 5.582178 6.726579 8.406957 9.393126 44 H 7.344237 8.397215 3.696228 4.729296 7.238568 45 H 8.043284 6.772207 7.496582 9.374218 11.223483 46 H 5.570055 4.956540 4.420809 6.082772 9.537899 47 H 9.782832 8.574467 8.855672 10.817130 13.327635 48 H 7.892396 7.243070 6.477524 8.146195 11.963300 41 42 43 44 45 41 H 0.000000 42 H 6.270295 0.000000 43 H 10.538361 7.691130 0.000000 44 H 5.901007 4.174065 9.359465 0.000000 45 H 11.715434 9.233474 2.257624 10.081373 0.000000 46 H 8.546936 8.024623 4.805784 7.450154 4.302904 47 H 13.267622 11.113196 4.708525 11.232335 2.452907 48 H 10.589102 10.151310 6.355252 8.959042 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478300 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690343 0.0620749 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2352615442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3049 2017. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 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 0.000000644 -0.000003294 -0.000002408 2 9 0.000000465 -0.000002882 -0.000000696 3 9 -0.000000055 0.000000827 -0.000000195 4 8 -0.000000271 0.000001545 0.000000708 5 7 -0.000000276 -0.000001010 0.000003150 6 7 0.000000173 -0.000000119 -0.000001467 7 7 -0.000000563 0.000000410 0.000003997 8 7 -0.000000608 -0.000001589 0.000006014 9 7 -0.000000331 0.000003478 -0.000000049 10 6 -0.000000087 -0.000000066 0.000000015 11 6 0.000000356 -0.000000551 -0.000001824 12 6 0.000000117 -0.000001721 0.000001474 13 6 0.000000047 0.000000193 -0.000000025 14 6 0.000000196 0.000001157 -0.000003075 15 6 0.000000208 -0.000001151 -0.000001778 16 6 0.000000242 -0.000001179 -0.000000532 17 6 -0.000000241 0.000001814 0.000000423 18 6 0.000000499 -0.000000963 -0.000001686 19 6 0.000000117 -0.000001073 -0.000000511 20 6 -0.000000251 0.000002075 0.000000308 21 6 -0.000000314 -0.000002339 0.000004386 22 6 0.000000581 -0.000002795 -0.000002141 23 6 -0.000000112 0.000000601 -0.000000118 24 6 0.000000228 -0.000000067 -0.000001273 25 6 -0.000000253 -0.000000183 0.000005397 26 6 0.000000131 -0.000000919 -0.000001587 27 6 -0.000000115 0.000001639 -0.000000594 28 6 0.000000087 0.000000002 -0.000001215 29 6 -0.000000238 0.000002596 -0.000000403 30 6 -0.000000033 0.000001788 -0.000000674 31 6 -0.000000593 0.000002622 -0.000000134 32 1 0.000000477 -0.000001600 -0.000002295 33 1 0.000000036 -0.000001629 0.000001539 34 1 0.000000238 -0.000002847 0.000001004 35 1 0.000000009 0.000002208 -0.000002693 36 1 0.000000168 0.000001509 -0.000003190 37 1 0.000000409 0.000000712 -0.000004474 38 1 -0.000000448 0.000001627 0.000001939 39 1 -0.000000472 0.000002932 0.000000691 40 1 0.000000366 -0.000002178 -0.000000835 41 1 -0.000000479 0.000003345 0.000000586 42 1 0.000000056 -0.000003565 0.000003751 43 1 0.000000707 -0.000003814 -0.000002277 44 1 -0.000000901 0.000001100 0.000006643 45 1 0.000000552 -0.000002283 -0.000001944 46 1 -0.000000223 0.000002345 -0.000000612 47 1 0.000000248 -0.000000688 -0.000001318 48 1 -0.000000496 0.000003981 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000049 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 19 20 21 82 DE= -2.96D-11 DEPred=-8.70D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00048 0.00240 0.00295 0.00329 0.00530 Eigenvalues --- 0.00696 0.00965 0.01409 0.01423 0.01475 Eigenvalues --- 0.01750 0.01765 0.01939 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02104 0.02125 0.02132 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02406 Eigenvalues --- 0.02446 0.02657 0.02933 0.03764 0.04655 Eigenvalues --- 0.04808 0.04934 0.05351 0.05506 0.05623 Eigenvalues --- 0.05629 0.05829 0.05874 0.06563 0.07213 Eigenvalues --- 0.07946 0.08281 0.08394 0.09408 0.12562 Eigenvalues --- 0.13885 0.14896 0.15616 0.15990 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16034 Eigenvalues --- 0.16046 0.16089 0.16118 0.16416 0.17088 Eigenvalues --- 0.17782 0.18902 0.19557 0.20204 0.21982 Eigenvalues --- 0.22447 0.22745 0.23067 0.24000 0.24039 Eigenvalues --- 0.24251 0.24374 0.24879 0.24961 0.25013 Eigenvalues --- 0.25112 0.25618 0.25787 0.26212 0.26446 Eigenvalues --- 0.27947 0.28311 0.28943 0.29317 0.30729 Eigenvalues --- 0.31469 0.31985 0.33045 0.34372 0.34439 Eigenvalues --- 0.34547 0.34677 0.34738 0.34873 0.35143 Eigenvalues --- 0.35385 0.35435 0.35466 0.35541 0.35633 Eigenvalues --- 0.35669 0.35711 0.35838 0.35991 0.36162 Eigenvalues --- 0.36245 0.40813 0.41232 0.41406 0.41634 Eigenvalues --- 0.42139 0.42842 0.44024 0.44320 0.45263 Eigenvalues --- 0.45713 0.46286 0.46387 0.46942 0.47132 Eigenvalues --- 0.47205 0.48252 0.48663 0.49677 0.50902 Eigenvalues --- 0.51325 0.53118 0.53730 0.55444 0.59780 Eigenvalues --- 0.62085 0.63610 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.10796310D-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: 0.28538 0.71462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 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0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 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1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 -0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 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-3.08887 D43 1.10788 0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 0.00000 -0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 -0.00000 0.00000 -0.00000 -3.10262 D49 0.04334 0.00000 -0.00000 0.00000 -0.00000 0.04334 D50 1.12337 -0.00000 -0.00000 0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 -0.00000 0.00000 -0.00000 -2.01385 D52 -0.99256 0.00000 -0.00000 0.00000 -0.00000 -0.99257 D53 2.15339 0.00000 -0.00000 0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 -0.00000 0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 -0.00000 0.00000 0.00000 -3.06315 D57 -1.08207 0.00000 -0.00000 0.00000 -0.00000 -1.08207 D58 3.09581 0.00000 -0.00000 0.00000 -0.00000 3.09581 D59 1.00950 0.00000 -0.00000 0.00000 0.00000 1.00950 D60 -3.12117 -0.00000 -0.00000 0.00000 -0.00000 -3.12117 D61 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0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00001 -0.00000 -0.00001 -3.14026 D87 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D88 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09228 -0.00000 -0.00005 -0.00000 -0.00006 -3.09233 D90 0.04984 -0.00000 -0.00005 -0.00000 -0.00006 0.04979 D91 0.05069 -0.00000 -0.00006 -0.00000 -0.00006 0.05063 D92 -3.09038 -0.00000 -0.00006 -0.00000 -0.00006 -3.09044 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00601 -0.00000 -0.00001 -0.00000 -0.00001 0.00600 D103 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D104 -3.13611 -0.00000 -0.00001 -0.00000 -0.00001 -3.13612 D105 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D106 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D111 3.13693 -0.00000 0.00001 0.00000 0.00001 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 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=-2.379764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779812 2.571935 2 9 0 -3.577692 -1.139201 1.743118 3 9 0 -7.049521 -1.127857 -1.420453 4 8 0 -0.882469 0.274154 -1.279914 5 7 0 -2.122117 2.064591 0.712156 6 7 0 1.551498 -1.020742 0.240378 7 7 0 -1.799238 2.770885 -0.407756 8 7 0 -3.447456 3.818509 0.734389 9 7 0 8.667859 0.997784 -1.656619 10 6 0 -1.573646 -0.217561 -0.146184 11 6 0 -0.893208 -1.575615 0.259522 12 6 0 -1.443055 0.809675 1.014513 13 6 0 -3.058495 -0.466917 -0.481489 14 6 0 -0.817701 -2.546691 -0.933201 15 6 0 0.479823 -1.401660 0.870029 16 6 0 -3.987531 -0.910852 0.464965 17 6 0 -3.547704 -0.259437 -1.777331 18 6 0 2.665979 -0.992372 1.062386 19 6 0 -5.327033 -1.140546 0.184230 20 6 0 -4.884657 -0.475836 -2.111444 21 6 0 -3.105011 2.705788 1.373420 22 6 0 2.426221 -1.373322 2.361539 23 6 0 -5.752036 -0.912987 -1.119036 24 6 0 3.961030 -0.571659 0.497265 25 6 0 -2.625287 3.807667 -0.347731 26 6 0 5.140660 -0.577571 1.264731 27 6 0 4.032649 -0.150448 -0.843000 28 6 0 6.350615 -0.175580 0.717259 29 6 0 5.237870 0.253513 -1.401948 30 6 0 6.408400 0.244300 -0.624106 31 6 0 7.654298 0.659658 -1.193576 32 1 0 -1.532783 -2.017347 1.027976 33 1 0 -0.384589 1.023914 1.175016 34 1 0 -1.874199 0.421610 1.936212 35 1 0 -0.168684 -2.145081 -1.712378 36 1 0 -1.810730 -2.717982 -1.355544 37 1 0 -0.414598 -3.508381 -0.604819 38 1 0 -1.072615 1.231528 -1.347337 39 1 0 -2.850943 0.073836 -2.536595 40 1 0 -6.007276 -1.482865 0.954278 41 1 0 -5.250599 -0.311716 -3.118329 42 1 0 -3.526818 2.336766 2.297455 43 1 0 3.115725 -1.435897 3.190227 44 1 0 -2.626782 4.576572 -1.107838 45 1 0 5.120125 -0.901479 2.299371 46 1 0 3.127968 -0.143595 -1.438530 47 1 0 7.252037 -0.185707 1.319896 48 1 0 5.279113 0.576778 -2.436331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665516 4.289582 6.325971 0.000000 5 N 5.154517 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346106 8.760557 3.148371 4.820509 7 N 6.013204 4.803949 6.617493 2.799070 1.362829 8 N 7.242640 5.060967 6.487277 4.816537 2.198464 9 N 9.384217 12.887142 15.862224 9.585109 11.098323 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742057 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094051 6.409842 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047368 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282386 10.028648 4.436433 5.691533 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043827 3.891535 6.169418 4.229978 1.347027 22 C 1.723894 6.040218 10.205557 5.188621 5.935242 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662022 11.190140 5.228121 6.633300 25 C 7.157723 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749511 12.494541 6.593842 7.748180 27 C 4.999936 8.098329 11.140165 4.952734 6.723545 28 C 6.100935 10.027574 13.602951 7.517212 8.763880 29 C 6.319800 9.462834 12.364809 6.121591 7.868854 30 C 6.794755 10.355668 13.551112 7.320366 8.824329 31 C 8.222136 11.748092 14.813810 8.545903 10.059023 32 H 2.777836 2.337567 6.100852 3.316661 4.136337 33 H 3.336463 3.898424 7.469129 2.614710 2.077559 34 H 3.494504 2.318470 6.360189 3.368789 2.063774 35 H 4.399890 4.957174 6.961744 2.559142 5.235991 36 H 4.789105 3.900821 5.475184 3.133730 5.219708 37 H 3.803851 4.596844 7.096079 3.870687 5.975622 38 H 5.272832 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968349 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520260 6.183518 4.903521 2.135518 43 H 2.455652 6.854486 11.166265 6.236344 6.769729 44 H 8.089692 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718827 12.727475 7.086927 7.985417 46 H 4.934414 7.488658 10.224988 4.035255 6.088098 47 H 6.797116 10.879857 14.592180 8.552233 9.659604 48 H 7.142876 9.942604 12.487314 6.276462 8.179533 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975095 2.262440 0.000000 9 N 7.636468 10.689419 12.667054 0.000000 10 C 3.249778 3.008341 4.536125 10.423382 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594032 2.448685 3.626179 10.459490 1.555469 13 C 4.698920 3.474842 4.471524 11.875759 1.542525 14 C 3.052689 5.432874 7.086059 10.151970 2.572100 15 C 1.300018 4.923107 6.533918 8.898608 2.579053 16 C 5.544669 4.370978 4.767718 12.973161 2.584762 17 C 5.536479 3.757089 4.790452 12.280683 2.561114 18 C 1.385124 6.021758 7.786285 6.883043 4.476091 19 C 6.879804 5.300479 5.331765 14.276491 3.879303 20 C 6.874015 4.792031 5.348431 13.639983 3.858983 21 C 6.070740 2.209495 1.328074 12.275947 3.633213 22 C 2.321374 6.534367 8.006423 7.792675 4.860390 23 C 7.429753 5.449902 5.579725 14.555872 4.346148 24 C 2.464449 6.721038 8.614840 5.408938 5.583193 25 C 6.411313 1.326980 1.359066 11.710840 4.165216 26 C 3.758695 7.884894 9.662429 4.843260 6.870385 27 C 2.843805 6.537165 8.613521 4.844129 5.649832 28 C 4.896247 8.738845 10.580890 3.518764 7.971274 29 C 4.232056 7.539660 9.628500 3.519037 6.942306 30 C 5.092854 8.590446 10.571583 2.595953 8.009668 31 C 6.490311 9.718237 11.702321 1.164493 9.328531 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966918 2.749237 4.169540 9.485023 2.168106 34 H 4.085540 3.319472 3.931722 11.152372 2.198918 35 H 2.834858 5.341110 7.231972 9.378977 2.853457 36 H 4.090498 5.570107 7.054956 11.121978 2.787628 37 H 3.281499 6.433135 8.042078 10.193274 3.518982 38 H 3.805198 1.944328 4.082391 9.748186 1.947732 39 H 5.318944 3.593342 5.007768 11.589256 2.725888 40 H 7.606463 6.136539 5.891146 15.110592 4.740157 41 H 7.619196 5.362977 5.929040 14.056132 4.728900 42 H 6.426020 3.239006 2.155235 12.889443 4.038668 43 H 3.364635 7.402658 8.758725 7.761502 5.882701 44 H 7.113764 2.106051 2.154522 11.860767 5.001758 45 H 4.121744 8.288086 9.906104 5.643002 7.159263 46 H 2.464422 5.816704 7.978474 5.660450 4.876557 47 H 5.861637 9.677386 11.439218 3.502120 8.946680 48 H 4.859213 7.683246 9.834393 3.502684 7.268841 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831273 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853861 5.853040 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474994 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201075 6.559821 24 C 4.962668 5.601765 7.088205 5.365003 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732932 8.383774 6.649091 4.749559 27 C 5.245067 5.861359 7.107402 5.410732 4.137943 28 C 7.392063 7.861322 9.489638 7.728580 5.999401 29 C 6.610319 7.126245 8.378302 6.688110 5.526345 30 C 7.576700 8.040527 9.494644 7.752530 6.331639 31 C 8.953648 9.362692 10.795377 9.062187 7.744714 32 H 1.093025 2.828479 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623698 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975236 6.451713 5.662734 43 H 4.967906 5.528001 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385579 6.903205 8.649384 6.958019 4.881147 46 H 4.593901 5.274505 6.268396 4.647423 3.731601 47 H 8.330742 8.757207 10.470489 8.704675 6.895202 48 H 7.070925 7.559769 8.627074 7.013316 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349226 6.861300 4.598460 5.043228 22 C 6.704259 7.352467 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851902 1.474285 9.310732 9.222837 25 C 4.978012 4.408621 7.281915 5.662792 5.154011 26 C 9.169219 9.211028 2.517350 10.538360 10.579031 27 C 8.161634 7.638495 2.491409 9.467795 9.012945 28 C 10.367330 10.208170 3.789829 11.729567 11.589783 29 C 9.484152 8.808539 3.773565 10.773883 10.173539 30 C 10.516456 10.035323 4.287113 11.844476 11.413322 31 C 11.863787 11.254793 5.718557 13.177786 12.623677 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658423 5.485827 5.770675 34 H 2.899344 4.129751 4.834887 4.175145 5.123650 35 H 4.565931 3.870097 4.130783 5.587018 5.018569 36 H 3.364287 3.039643 5.372619 4.150132 3.879128 37 H 4.545045 4.663343 4.312752 5.510105 5.607823 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757300 4.831624 7.138577 4.449516 5.403041 43 H 7.626202 8.394163 2.219616 8.966795 9.645494 44 H 5.868319 4.968229 7.983503 6.453389 5.624237 45 H 9.290561 9.600155 2.749768 10.661805 10.942218 46 H 7.405559 6.685268 2.681126 8.666851 8.047693 47 H 11.295337 11.235331 4.663577 12.666273 12.615769 48 H 9.823505 8.890795 4.640229 11.059244 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129776 8.900011 0.000000 24 C 7.838255 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714546 7.954375 0.000000 26 C 8.875999 3.033873 11.155522 1.407326 9.063128 27 C 8.001049 3.787493 9.818234 1.406719 7.761448 28 C 9.906649 4.420307 12.263356 2.432158 9.877615 29 C 9.127978 4.971499 11.055261 2.432744 8.693252 30 C 10.027663 5.233406 12.225403 2.812985 9.715013 31 C 11.248948 6.641132 13.498465 4.244445 10.784029 32 H 4.989913 4.226923 4.861210 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678633 3.884425 34 H 2.655014 4.679348 5.114030 6.091556 4.152819 35 H 6.455624 4.891415 5.748384 4.940922 6.582732 36 H 6.208034 5.794530 4.341409 6.430616 6.653066 37 H 7.054618 4.629040 5.957242 5.383776 7.647077 38 H 3.702241 5.725632 5.152479 5.656113 3.169620 39 H 4.720162 7.344007 3.376333 7.484915 4.333998 40 H 5.113085 8.550804 2.165304 10.020293 6.412706 41 H 5.821055 9.491550 2.147122 9.899201 5.615851 42 H 1.080712 7.014808 5.213914 8.232101 3.158055 43 H 7.691026 1.079840 9.873214 2.951863 8.542325 44 H 3.144070 8.542286 6.316849 8.513513 1.081194 45 H 9.028987 2.735620 11.396908 2.167918 9.443230 46 H 7.407838 4.055269 8.918997 2.150473 7.064153 47 H 10.753234 5.077790 13.250783 3.414148 10.783763 48 H 9.452006 5.912820 11.208965 3.415002 8.790929 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794876 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459166 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753363 4.996350 6.856479 6.232681 7.070315 34 H 7.117409 6.553024 8.336070 7.858314 8.671109 35 H 6.285651 4.731340 7.230722 5.922875 7.081774 36 H 7.731043 6.403126 8.795902 7.649491 8.767225 37 H 6.553301 5.577674 7.656603 6.836495 7.786931 38 H 6.978576 5.312997 7.832423 6.386057 7.580453 39 H 8.873564 7.092419 9.763117 8.169982 9.456327 40 H 11.188942 10.286187 12.429105 11.619816 12.634216 41 H 11.280964 9.559384 12.219592 10.642999 11.935768 42 H 9.202449 8.555363 10.313709 9.738855 10.565155 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619118 8.170855 10.320251 8.979315 10.031804 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388481 3.254112 0.000000 34 H 10.032173 2.624876 1.777956 0.000000 35 H 8.326750 3.063759 4.292574 4.775865 0.000000 36 H 10.050943 2.499862 4.737025 4.549365 1.775348 37 H 9.100894 2.477809 4.869334 4.902254 1.773625 38 H 8.746981 4.050810 2.622736 3.475658 3.514518 39 H 10.606931 4.337829 4.556491 4.591402 3.577351 40 H 13.994366 4.506904 6.160136 4.655485 6.452808 41 H 13.083753 5.824360 6.625312 6.122599 5.582453 42 H 11.832892 4.954398 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729053 5.470121 5.943553 44 H 11.002280 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939123 7.127624 6.753679 46 H 4.603572 5.596178 4.531199 6.060530 3.866375 47 H 2.682163 8.978485 7.733191 9.167163 8.252329 48 H 2.681942 8.070492 6.731960 8.385290 6.132791 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842629 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946896 6.149108 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468372 7.230135 4.530913 5.380120 4.748303 43 H 6.824788 5.582181 6.726576 8.406956 9.393126 44 H 7.344237 8.397216 3.696229 4.729294 7.238566 45 H 8.043310 6.772253 7.496547 9.374205 11.223472 46 H 5.570018 4.956474 4.420880 6.082796 9.537917 47 H 9.782850 8.574496 8.855649 10.817120 13.327628 48 H 7.892365 7.243018 6.477581 8.146215 11.963316 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691125 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715425 9.233410 2.257620 10.081303 0.000000 46 H 8.546951 8.024709 4.805787 7.450267 4.302904 47 H 13.267615 11.113155 4.708524 11.232287 2.452906 48 H 10.589116 10.151390 6.355255 8.959153 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349666466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2279 2123. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2431 663. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003303 -0.000002372 2 9 0.000000446 -0.000002858 -0.000000797 3 9 -0.000000059 0.000000827 -0.000000196 4 8 -0.000000252 0.000001553 0.000000639 5 7 -0.000000166 -0.000001324 0.000003238 6 7 0.000000185 -0.000000084 -0.000001555 7 7 -0.000000482 0.000000172 0.000004197 8 7 -0.000000435 -0.000001485 0.000005716 9 7 -0.000000319 0.000003498 -0.000000050 10 6 -0.000000011 -0.000000024 0.000000096 11 6 0.000000275 -0.000000526 -0.000001852 12 6 0.000000005 -0.000001508 0.000001423 13 6 0.000000009 0.000000157 0.000000041 14 6 0.000000205 0.000001107 -0.000003111 15 6 0.000000314 -0.000001115 -0.000001769 16 6 0.000000180 -0.000001235 -0.000000391 17 6 -0.000000288 0.000001821 0.000000332 18 6 0.000000270 -0.000001078 -0.000001548 19 6 0.000000174 -0.000001047 -0.000000536 20 6 -0.000000312 0.000002054 0.000000313 21 6 -0.000000120 -0.000002302 0.000004125 22 6 0.000000562 -0.000002794 -0.000002081 23 6 -0.000000065 0.000000609 -0.000000111 24 6 0.000000128 -0.000000094 -0.000001311 25 6 -0.000000730 0.000000136 0.000005652 26 6 0.000000437 -0.000000918 -0.000001480 27 6 -0.000000049 0.000001756 -0.000000860 28 6 0.000000189 0.000000067 -0.000001496 29 6 -0.000000004 0.000002637 -0.000000253 30 6 -0.000000048 0.000001789 -0.000000660 31 6 -0.000000841 0.000002525 -0.000000028 32 1 0.000000451 -0.000001612 -0.000002283 33 1 0.000000041 -0.000001649 0.000001542 34 1 0.000000250 -0.000002867 0.000000996 35 1 0.000000023 0.000002231 -0.000002697 36 1 0.000000157 0.000001512 -0.000003185 37 1 0.000000410 0.000000714 -0.000004460 38 1 -0.000000425 0.000001604 0.000001933 39 1 -0.000000440 0.000002927 0.000000690 40 1 0.000000373 -0.000002170 -0.000000843 41 1 -0.000000476 0.000003341 0.000000588 42 1 0.000000016 -0.000003598 0.000003838 43 1 0.000000726 -0.000003789 -0.000002311 44 1 -0.000000870 0.000001063 0.000006630 45 1 0.000000485 -0.000002357 -0.000001896 46 1 -0.000000272 0.000002372 -0.000000583 47 1 0.000000175 -0.000000736 -0.000001340 48 1 -0.000000543 0.000004000 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000054 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 19 20 21 83 DE= -4.55D-13 DEPred=-2.38D-11 R= 1.91D-02 Trust test= 1.91D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00060 0.00241 0.00283 0.00326 0.00526 Eigenvalues --- 0.00697 0.00965 0.01402 0.01441 0.01485 Eigenvalues --- 0.01746 0.01775 0.01945 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02106 0.02124 0.02134 Eigenvalues --- 0.02139 0.02148 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02405 Eigenvalues --- 0.02446 0.02644 0.02942 0.03767 0.04525 Eigenvalues --- 0.04795 0.04902 0.05335 0.05501 0.05580 Eigenvalues --- 0.05624 0.05808 0.05903 0.06561 0.07205 Eigenvalues --- 0.07974 0.08283 0.08398 0.09407 0.12476 Eigenvalues --- 0.13968 0.14741 0.15505 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16034 Eigenvalues --- 0.16060 0.16085 0.16122 0.16406 0.17117 Eigenvalues --- 0.17788 0.18867 0.19415 0.20214 0.21975 Eigenvalues --- 0.22442 0.22760 0.22947 0.23954 0.23980 Eigenvalues --- 0.24263 0.24382 0.24881 0.24949 0.25000 Eigenvalues --- 0.25105 0.25622 0.25793 0.26188 0.26429 Eigenvalues --- 0.27895 0.28356 0.28894 0.29319 0.30532 Eigenvalues --- 0.31217 0.32051 0.33471 0.34361 0.34442 Eigenvalues --- 0.34548 0.34691 0.34733 0.34858 0.35159 Eigenvalues --- 0.35375 0.35435 0.35473 0.35542 0.35629 Eigenvalues --- 0.35668 0.35696 0.35853 0.35994 0.36182 Eigenvalues --- 0.36362 0.40756 0.41172 0.41362 0.41793 Eigenvalues --- 0.42221 0.42826 0.44003 0.44391 0.45298 Eigenvalues --- 0.45686 0.46284 0.46349 0.46983 0.47130 Eigenvalues --- 0.47213 0.48256 0.48638 0.49709 0.50689 Eigenvalues --- 0.51321 0.52966 0.53726 0.55478 0.59757 Eigenvalues --- 0.62180 0.63717 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.85002994D-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: 0.43479 0.56521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.637975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571942 2 9 0 -3.577693 -1.139197 1.743119 3 9 0 -7.049517 -1.127866 -1.420457 4 8 0 -0.882468 0.274153 -1.279912 5 7 0 -2.122121 2.064594 0.712152 6 7 0 1.551499 -1.020740 0.240381 7 7 0 -1.799240 2.770886 -0.407760 8 7 0 -3.447464 3.818508 0.734377 9 7 0 8.667859 0.997778 -1.656623 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893207 -1.575612 0.259528 12 6 0 -1.443058 0.809680 1.014513 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817700 -2.546691 -0.933192 15 6 0 0.479824 -1.401655 0.870035 16 6 0 -3.987531 -0.910851 0.464965 17 6 0 -3.547702 -0.259442 -1.777332 18 6 0 2.665980 -0.992368 1.062389 19 6 0 -5.327032 -1.140548 0.184229 20 6 0 -4.884654 -0.475843 -2.111446 21 6 0 -3.105018 2.705789 1.373412 22 6 0 2.426222 -1.373312 2.361544 23 6 0 -5.752033 -0.912993 -1.119039 24 6 0 3.961031 -0.571659 0.497266 25 6 0 -2.625293 3.807665 -0.347740 26 6 0 5.140669 -0.577606 1.264721 27 6 0 4.032643 -0.150415 -0.842989 28 6 0 6.350624 -0.175616 0.717247 29 6 0 5.237864 0.253545 -1.401938 30 6 0 6.408401 0.244298 -0.624108 31 6 0 7.654298 0.659654 -1.193579 32 1 0 -1.532782 -2.017342 1.027983 33 1 0 -0.384592 1.023920 1.175016 34 1 0 -1.874202 0.421616 1.936212 35 1 0 -0.168683 -2.145083 -1.712370 36 1 0 -1.810729 -2.717985 -1.355534 37 1 0 -0.414596 -3.508380 -0.604807 38 1 0 -1.072615 1.231528 -1.347337 39 1 0 -2.850940 0.073830 -2.536595 40 1 0 -6.007275 -1.482866 0.954277 41 1 0 -5.250594 -0.311726 -3.118332 42 1 0 -3.526827 2.336768 2.297446 43 1 0 3.115726 -1.435882 3.190233 44 1 0 -2.626787 4.576569 -1.107849 45 1 0 5.120139 -0.901543 2.299351 46 1 0 3.127956 -0.143535 -1.438511 47 1 0 7.252051 -0.185771 1.319875 48 1 0 5.279101 0.576836 -2.436314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665515 4.289582 6.325971 0.000000 5 N 5.154517 3.666859 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148371 4.820512 7 N 6.013203 4.803948 6.617494 2.799070 1.362829 8 N 7.242640 5.060964 6.487273 4.816536 2.198464 9 N 9.384216 12.887144 15.862221 9.585108 11.098327 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742057 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433465 2.951292 14 C 3.921288 4.094050 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874788 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436433 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043827 3.891531 6.169415 4.229977 1.347027 22 C 1.723894 6.040221 10.205558 5.188620 5.935244 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190139 5.228121 6.633305 25 C 7.157722 5.454374 6.714459 4.048715 2.101155 26 C 4.723088 8.749519 12.494543 6.593848 7.748204 27 C 4.999936 8.098325 11.140160 4.952724 6.723529 28 C 6.100935 10.027581 13.602953 7.517217 8.763901 29 C 6.319800 9.462831 12.364804 6.121583 7.868841 30 C 6.794755 10.355670 13.551110 7.320365 8.824334 31 C 8.222135 11.748093 14.813808 8.545902 10.059027 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336462 3.898424 7.469130 2.614710 2.077559 34 H 3.494505 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957173 6.961740 2.559143 5.235992 36 H 4.789106 3.900819 5.475180 3.133732 5.219708 37 H 3.803852 4.596844 7.096077 3.870688 5.975622 38 H 5.272831 4.631055 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486971 42 H 5.952681 3.520255 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236343 6.769730 44 H 8.089691 6.457725 7.224877 4.645755 3.142787 45 H 4.451947 8.718840 12.727480 7.086938 7.985456 46 H 4.934413 7.488648 10.224980 4.035235 6.088062 47 H 6.797116 10.879868 14.592184 8.552241 9.659636 48 H 7.142876 9.942597 12.487306 6.276449 8.179507 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689422 12.667063 0.000000 10 C 3.249778 3.008342 4.536124 10.423382 0.000000 11 C 2.506958 4.489790 5.987173 10.085037 1.572229 12 C 3.594035 2.448685 3.626179 10.459493 1.555469 13 C 4.698920 3.474842 4.471522 11.875758 1.542525 14 C 3.052688 5.432875 7.086058 10.151968 2.572100 15 C 1.300018 4.923108 6.533919 8.898607 2.579053 16 C 5.544670 4.370978 4.767714 12.973161 2.584762 17 C 5.536478 3.757090 4.790449 12.280680 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879804 5.300479 5.331761 14.276490 3.879303 20 C 6.874014 4.792032 5.348428 13.639979 3.858983 21 C 6.070744 2.209495 1.328074 12.275955 3.633212 22 C 2.321374 6.534368 8.006427 7.792674 4.860391 23 C 7.429752 5.449903 5.579721 14.555870 4.346148 24 C 2.464449 6.721042 8.614847 5.408937 5.583194 25 C 6.411316 1.326980 1.359066 11.710847 4.165215 26 C 3.758694 7.884918 9.662459 4.843259 6.870393 27 C 2.843806 6.537147 8.613504 4.844128 5.649825 28 C 4.896247 8.738867 10.580919 3.518763 7.971280 29 C 4.232057 7.539644 9.628486 3.519036 6.942300 30 C 5.092854 8.590450 10.571591 2.595953 8.009669 31 C 6.490310 9.718241 11.702329 1.164493 9.328531 32 H 3.335615 5.005945 6.148932 10.970467 2.149315 33 H 2.966922 2.749236 4.169541 9.485027 2.168106 34 H 4.085543 3.319472 3.931722 11.152376 2.198918 35 H 2.834857 5.341112 7.231971 9.378975 2.853457 36 H 4.090497 5.570108 7.054954 11.121976 2.787628 37 H 3.281497 6.433136 8.042076 10.193271 3.518982 38 H 3.805198 1.944328 4.082391 9.748186 1.947732 39 H 5.318943 3.593344 5.007765 11.589252 2.725888 40 H 7.606463 6.136539 5.891142 15.110592 4.740157 41 H 7.619194 5.362978 5.929037 14.056128 4.728900 42 H 6.426023 3.239006 2.155235 12.889451 4.038666 43 H 3.364635 7.402657 8.758727 7.761501 5.882701 44 H 7.113767 2.106051 2.154522 11.860773 5.001757 45 H 4.121742 8.288124 9.906153 5.643002 7.159275 46 H 2.464424 5.816663 7.978433 5.660450 4.876541 47 H 5.861636 9.677418 11.439261 3.502120 8.946690 48 H 4.859214 7.683215 9.834361 3.502684 7.268831 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595475 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823772 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474995 22 C 3.934210 4.642335 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601769 7.088205 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185608 26 C 6.197910 6.732950 8.383780 6.649081 4.749559 27 C 5.245068 5.861347 7.107396 5.410740 4.137944 28 C 7.392062 7.861338 9.489642 7.728571 5.999401 29 C 6.610320 7.126236 8.378296 6.688116 5.526346 30 C 7.576699 8.040531 9.494644 7.752528 6.331639 31 C 8.953647 9.362695 10.795376 9.062185 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786133 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791000 3.890241 2.135170 3.684033 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488154 41 H 5.656338 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975232 6.451711 5.662735 43 H 4.967907 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385576 6.903235 8.649393 6.958001 4.881146 46 H 4.593903 5.274478 6.268384 4.647441 3.731602 47 H 8.330740 8.757231 10.470496 8.704662 6.895201 48 H 7.070925 7.559751 8.627065 7.013329 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831995 4.349223 6.861306 4.598457 5.043225 22 C 6.704261 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222836 25 C 4.978010 4.408620 7.281919 5.662791 5.154010 26 C 9.169225 9.211031 2.517350 10.538365 10.579034 27 C 8.161629 7.638489 2.491409 9.467791 9.012939 28 C 10.367336 10.208173 3.789829 11.729572 11.589784 29 C 9.484147 8.808532 3.773565 10.773878 10.173533 30 C 10.516456 10.035321 4.287112 11.844476 11.413320 31 C 11.863787 11.254790 5.718556 13.177785 12.623674 32 H 2.750837 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658428 5.485827 5.770675 34 H 2.899344 4.129752 4.834891 4.175145 5.123650 35 H 4.565929 3.870094 4.130781 5.587016 5.018566 36 H 3.364285 3.039642 5.372618 4.150129 3.879126 37 H 4.545044 4.663342 4.312749 5.510103 5.607821 38 H 4.046105 2.921291 4.972885 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831621 7.138584 4.449512 5.403037 43 H 7.626204 8.394163 2.219616 8.966797 9.645494 44 H 5.868317 4.968228 7.983507 6.453388 5.624237 45 H 9.290571 9.600162 2.749768 10.661813 10.942223 46 H 7.405549 6.685256 2.681126 8.666842 8.047683 47 H 11.295345 11.235336 4.663577 12.666279 12.615773 48 H 9.823497 8.890785 4.640229 11.059236 10.223286 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838262 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714545 7.954381 0.000000 26 C 8.876027 3.033874 11.155526 1.407326 9.063156 27 C 8.001034 3.787492 9.818229 1.406719 7.761429 28 C 9.906675 4.420307 12.263359 2.432158 9.877641 29 C 9.127965 4.971498 11.055256 2.432743 8.693235 30 C 10.027670 5.233405 12.225402 2.812985 9.715019 31 C 11.248955 6.641132 13.498463 4.244444 10.784035 32 H 4.989911 4.226923 4.861211 5.705580 6.084152 33 H 3.204491 3.880110 6.150101 4.678638 3.884426 34 H 2.655014 4.679351 5.114031 6.091560 4.152819 35 H 6.455623 4.891415 5.748381 4.940921 6.582732 36 H 6.208031 5.794529 4.341406 6.430614 6.653065 37 H 7.054616 4.629039 5.957240 5.383773 7.647077 38 H 3.702241 5.725631 5.152479 5.656115 3.169620 39 H 4.720161 7.344007 3.376333 7.484913 4.333997 40 H 5.113081 8.550806 2.165304 10.020294 6.412704 41 H 5.821052 9.491549 2.147123 9.899199 5.615850 42 H 1.080712 7.014813 5.213910 8.232109 3.158055 43 H 7.691029 1.079840 9.873215 2.951862 8.542326 44 H 3.144070 8.542288 6.316848 8.513519 1.081194 45 H 9.029032 2.735621 11.396914 2.167918 9.443275 46 H 7.407802 4.055268 8.918988 2.150473 7.064109 47 H 10.753273 5.077790 13.250787 3.414148 10.783803 48 H 9.451979 5.912820 11.208957 3.415002 8.790895 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543414 8.420619 33 H 5.753385 4.996336 6.856498 6.232671 7.070319 34 H 7.117427 6.553014 8.336085 7.858306 8.671113 35 H 6.285640 4.731349 7.230712 5.922883 7.081772 36 H 7.731034 6.403133 8.795893 7.649497 8.767223 37 H 6.553284 5.577687 7.656588 6.836505 7.786929 38 H 6.978589 5.312983 7.832434 6.386045 7.580454 39 H 8.873567 7.092412 9.763119 8.169975 9.456324 40 H 11.188947 10.286183 12.429109 11.619812 12.634216 41 H 11.280965 9.559377 12.219592 10.642992 11.935765 42 H 9.202477 8.555349 10.313735 9.738844 10.565163 43 H 2.923120 4.331286 4.262451 5.333448 5.311677 44 H 9.619147 8.170835 10.320278 8.979297 10.031810 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388485 3.254111 0.000000 34 H 10.032177 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050941 2.499862 4.737025 4.549365 1.775348 37 H 9.100891 2.477809 4.869334 4.902254 1.773625 38 H 8.746982 4.050810 2.622736 3.475658 3.514519 39 H 10.606928 4.337829 4.556490 4.591403 3.577349 40 H 13.994366 4.506904 6.160136 4.655486 6.452805 41 H 13.083749 5.824361 6.625312 6.122600 5.582449 42 H 11.832900 4.954395 3.585674 2.555282 6.887870 43 H 6.648888 5.159656 4.729053 5.470123 5.943553 44 H 11.002286 7.017000 4.781237 5.205413 7.182502 45 H 4.589102 6.864601 5.939158 7.127653 6.753662 46 H 4.603572 5.596180 4.531167 6.060507 3.866397 47 H 2.682162 8.978483 7.733218 9.167186 8.252316 48 H 2.681942 8.070494 6.731939 8.385274 6.132804 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842630 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946893 6.149106 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468368 7.230132 4.530912 5.380118 4.748298 43 H 6.824789 5.582181 6.726575 8.406955 9.393128 44 H 7.344237 8.397216 3.696229 4.729294 7.238565 45 H 8.043294 6.772225 7.496568 9.374211 11.223481 46 H 5.570035 4.956503 4.420849 6.082782 9.537909 47 H 9.782837 8.574474 8.855666 10.817125 13.327635 48 H 7.892377 7.243037 6.477560 8.146204 11.963309 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715429 9.233455 2.257623 10.081349 0.000000 46 H 8.546941 8.024676 4.805785 7.450221 4.302904 47 H 13.267618 11.113194 4.708525 11.232328 2.452907 48 H 10.589106 10.151365 6.355253 8.959116 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350219658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000649 -0.000003316 -0.000002378 2 9 0.000000435 -0.000002861 -0.000000798 3 9 -0.000000114 0.000000821 -0.000000205 4 8 -0.000000260 0.000001553 0.000000640 5 7 -0.000000169 -0.000001266 0.000003191 6 7 0.000000113 -0.000000124 -0.000001427 7 7 -0.000000563 0.000000345 0.000004055 8 7 -0.000000483 -0.000001475 0.000005778 9 7 -0.000000415 0.000003474 -0.000000002 10 6 -0.000000009 -0.000000093 0.000000110 11 6 0.000000262 -0.000000447 -0.000001779 12 6 0.000000080 -0.000001638 0.000001457 13 6 -0.000000063 0.000000173 -0.000000014 14 6 0.000000215 0.000001089 -0.000003117 15 6 0.000000387 -0.000001107 -0.000001880 16 6 0.000000237 -0.000001224 -0.000000433 17 6 -0.000000260 0.000001812 0.000000403 18 6 0.000000361 -0.000001000 -0.000001683 19 6 0.000000188 -0.000001054 -0.000000476 20 6 -0.000000278 0.000002065 0.000000299 21 6 -0.000000217 -0.000002320 0.000004295 22 6 0.000000593 -0.000002805 -0.000002114 23 6 -0.000000045 0.000000621 -0.000000147 24 6 0.000000168 -0.000000106 -0.000001285 25 6 -0.000000513 -0.000000017 0.000005565 26 6 0.000000223 -0.000000940 -0.000001513 27 6 -0.000000164 0.000001685 -0.000000725 28 6 0.000000105 -0.000000062 -0.000001086 29 6 -0.000000343 0.000002606 -0.000000436 30 6 -0.000000078 0.000001784 -0.000000654 31 6 -0.000000302 0.000002695 -0.000000284 32 1 0.000000462 -0.000001605 -0.000002310 33 1 0.000000020 -0.000001619 0.000001551 34 1 0.000000242 -0.000002863 0.000000995 35 1 0.000000021 0.000002231 -0.000002695 36 1 0.000000169 0.000001511 -0.000003180 37 1 0.000000405 0.000000728 -0.000004467 38 1 -0.000000411 0.000001612 0.000001937 39 1 -0.000000450 0.000002923 0.000000707 40 1 0.000000365 -0.000002176 -0.000000838 41 1 -0.000000493 0.000003343 0.000000586 42 1 0.000000018 -0.000003590 0.000003818 43 1 0.000000747 -0.000003793 -0.000002277 44 1 -0.000000885 0.000001063 0.000006649 45 1 0.000000518 -0.000002287 -0.000001924 46 1 -0.000000212 0.000002345 -0.000000583 47 1 0.000000244 -0.000000679 -0.000001323 48 1 -0.000000499 0.000003989 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 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 19 20 21 84 DE= 2.00D-11 DEPred=-1.64D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00300 0.00354 0.00536 Eigenvalues --- 0.00699 0.00964 0.01404 0.01427 0.01477 Eigenvalues --- 0.01745 0.01758 0.01937 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02104 0.02124 0.02132 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02408 Eigenvalues --- 0.02446 0.02654 0.02938 0.03763 0.04681 Eigenvalues --- 0.04797 0.04926 0.05345 0.05506 0.05620 Eigenvalues --- 0.05625 0.05830 0.05883 0.06565 0.07204 Eigenvalues --- 0.07912 0.08284 0.08393 0.09408 0.12581 Eigenvalues --- 0.13951 0.14907 0.15594 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16034 Eigenvalues --- 0.16049 0.16093 0.16115 0.16417 0.17103 Eigenvalues --- 0.17773 0.18894 0.19560 0.20228 0.21986 Eigenvalues --- 0.22439 0.22766 0.23078 0.24004 0.24036 Eigenvalues --- 0.24230 0.24378 0.24882 0.24963 0.25021 Eigenvalues --- 0.25105 0.25615 0.25786 0.26204 0.26455 Eigenvalues --- 0.27858 0.28348 0.28945 0.29324 0.30724 Eigenvalues --- 0.31267 0.31903 0.32791 0.34381 0.34441 Eigenvalues --- 0.34546 0.34663 0.34736 0.34864 0.35147 Eigenvalues --- 0.35370 0.35435 0.35467 0.35540 0.35631 Eigenvalues --- 0.35670 0.35700 0.35823 0.35991 0.36139 Eigenvalues --- 0.36228 0.40755 0.41245 0.41425 0.41706 Eigenvalues --- 0.42150 0.42843 0.44017 0.44305 0.45257 Eigenvalues --- 0.45697 0.46287 0.46428 0.46935 0.47131 Eigenvalues --- 0.47216 0.48229 0.48646 0.49683 0.50877 Eigenvalues --- 0.51339 0.53088 0.53737 0.55482 0.59789 Eigenvalues --- 0.61835 0.63645 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.00320951D-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: 0.68221 0.31779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.436726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779806 2.571940 2 9 0 -3.577693 -1.139198 1.743119 3 9 0 -7.049519 -1.127862 -1.420456 4 8 0 -0.882468 0.274152 -1.279913 5 7 0 -2.122118 2.064593 0.712153 6 7 0 1.551498 -1.020741 0.240380 7 7 0 -1.799238 2.770885 -0.407760 8 7 0 -3.447459 3.818510 0.734380 9 7 0 8.667858 0.997783 -1.656622 10 6 0 -1.573646 -0.217560 -0.146182 11 6 0 -0.893208 -1.575614 0.259527 12 6 0 -1.443057 0.809678 1.014513 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817701 -2.546692 -0.933194 15 6 0 0.479823 -1.401658 0.870033 16 6 0 -3.987531 -0.910852 0.464965 17 6 0 -3.547702 -0.259441 -1.777331 18 6 0 2.665979 -0.992370 1.062388 19 6 0 -5.327033 -1.140547 0.184229 20 6 0 -4.884655 -0.475841 -2.111446 21 6 0 -3.105014 2.705789 1.373413 22 6 0 2.426222 -1.373317 2.361542 23 6 0 -5.752034 -0.912990 -1.119038 24 6 0 3.961030 -0.571659 0.497266 25 6 0 -2.625288 3.807666 -0.347738 26 6 0 5.140666 -0.577595 1.264724 27 6 0 4.032644 -0.150425 -0.842992 28 6 0 6.350620 -0.175604 0.717251 29 6 0 5.237865 0.253537 -1.401941 30 6 0 6.408400 0.244301 -0.624107 31 6 0 7.654297 0.659658 -1.193577 32 1 0 -1.532783 -2.017345 1.027981 33 1 0 -0.384590 1.023917 1.175016 34 1 0 -1.874201 0.421614 1.936212 35 1 0 -0.168684 -2.145084 -1.712372 36 1 0 -1.810730 -2.717985 -1.355537 37 1 0 -0.414598 -3.508381 -0.604810 38 1 0 -1.072614 1.231527 -1.347337 39 1 0 -2.850941 0.073831 -2.536595 40 1 0 -6.007276 -1.482865 0.954277 41 1 0 -5.250595 -0.311723 -3.118331 42 1 0 -3.526823 2.336769 2.297448 43 1 0 3.115726 -1.435889 3.190231 44 1 0 -2.626783 4.576570 -1.107847 45 1 0 5.120135 -0.901523 2.299357 46 1 0 3.127959 -0.143553 -1.438516 47 1 0 7.252046 -0.185750 1.319881 48 1 0 5.279103 0.576820 -2.436319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665516 4.289582 6.325971 0.000000 5 N 5.154518 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760556 3.148370 4.820510 7 N 6.013204 4.803949 6.617494 2.799070 1.362829 8 N 7.242641 5.060966 6.487275 4.816536 2.198464 9 N 9.384216 12.887143 15.862221 9.585107 11.098322 10 C 3.910797 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742058 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094051 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691535 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043829 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188621 5.935243 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662023 11.190139 5.228120 6.633302 25 C 7.157723 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749517 12.494542 6.593845 7.748195 27 C 4.999936 8.098326 11.140161 4.952726 6.723532 28 C 6.100935 10.027579 13.602952 7.517214 8.763892 29 C 6.319800 9.462831 12.364805 6.121584 7.868842 30 C 6.794755 10.355669 13.551110 7.320364 8.824330 31 C 8.222135 11.748092 14.813807 8.545901 10.059023 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336463 3.898425 7.469130 2.614710 2.077559 34 H 3.494506 2.318470 6.360189 3.368789 2.063774 35 H 4.399890 4.957173 6.961741 2.559142 5.235991 36 H 4.789105 3.900820 5.475182 3.133731 5.219708 37 H 3.803851 4.596844 7.096078 3.870688 5.975622 38 H 5.272831 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952683 3.520258 6.183516 4.903521 2.135518 43 H 2.455652 6.854489 11.166266 6.236343 6.769731 44 H 8.089692 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718836 12.727478 7.086934 7.985443 46 H 4.934413 7.488651 10.224982 4.035240 6.088070 47 H 6.797116 10.879865 14.592182 8.552237 9.659624 48 H 7.142876 9.942598 12.487307 6.276452 8.179512 6 7 8 9 10 6 N 0.000000 7 N 5.101367 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636467 10.689417 12.667055 0.000000 10 C 3.249778 3.008341 4.536124 10.423381 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594033 2.448685 3.626179 10.459490 1.555469 13 C 4.698919 3.474842 4.471523 11.875757 1.542525 14 C 3.052689 5.432874 7.086058 10.151969 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544669 4.370979 4.767716 12.973160 2.584762 17 C 5.536478 3.757090 4.790451 12.280680 2.561114 18 C 1.385124 6.021759 7.786288 6.883042 4.476091 19 C 6.879804 5.300480 5.331763 14.276489 3.879303 20 C 6.874014 4.792032 5.348429 13.639979 3.858983 21 C 6.070741 2.209495 1.328074 12.275948 3.633212 22 C 2.321374 6.534367 8.006426 7.792674 4.860391 23 C 7.429752 5.449904 5.579723 14.555869 4.346148 24 C 2.464449 6.721038 8.614843 5.408937 5.583193 25 C 6.411314 1.326980 1.359066 11.710840 4.165216 26 C 3.758694 7.884908 9.662447 4.843259 6.870390 27 C 2.843806 6.537149 8.613506 4.844128 5.649826 28 C 4.896247 8.738857 10.580907 3.518763 7.971278 29 C 4.232057 7.539645 9.628486 3.519036 6.942301 30 C 5.092854 8.590445 10.571585 2.595953 8.009668 31 C 6.490310 9.718236 11.702322 1.164493 9.328530 32 H 3.335615 5.005946 6.148933 10.970468 2.149315 33 H 2.966920 2.749237 4.169541 9.485024 2.168106 34 H 4.085542 3.319472 3.931722 11.152373 2.198918 35 H 2.834857 5.341111 7.231971 9.378976 2.853457 36 H 4.090497 5.570108 7.054955 11.121978 2.787628 37 H 3.281498 6.433136 8.042077 10.193273 3.518982 38 H 3.805197 1.944328 4.082391 9.748183 1.947732 39 H 5.318943 3.593343 5.007766 11.589252 2.725888 40 H 7.606463 6.136540 5.891145 15.110591 4.740157 41 H 7.619195 5.362978 5.929038 14.056128 4.728900 42 H 6.426021 3.239006 2.155235 12.889445 4.038667 43 H 3.364635 7.402658 8.758727 7.761501 5.882701 44 H 7.113764 2.106051 2.154522 11.860766 5.001758 45 H 4.121743 8.288111 9.906136 5.643002 7.159271 46 H 2.464423 5.816672 7.978442 5.660450 4.876545 47 H 5.861636 9.677405 11.439245 3.502120 8.946686 48 H 4.859214 7.683221 9.834367 3.502684 7.268833 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487075 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642335 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601767 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732944 8.383778 6.649084 4.749559 27 C 5.245067 5.861349 7.107397 5.410738 4.137943 28 C 7.392063 7.861332 9.489640 7.728574 5.999401 29 C 6.610319 7.126237 8.378297 6.688115 5.526346 30 C 7.576700 8.040528 9.494643 7.752529 6.331639 31 C 8.953647 9.362692 10.795375 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217883 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662734 43 H 4.967907 5.528003 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385577 6.903225 8.649390 6.958007 4.881147 46 H 4.593902 5.274484 6.268387 4.647436 3.731602 47 H 8.330741 8.757222 10.470493 8.704666 6.895201 48 H 7.070925 7.559755 8.627066 7.013325 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349224 6.861303 4.598459 5.043226 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851900 1.474285 9.310733 9.222836 25 C 4.978011 4.408621 7.281917 5.662792 5.154011 26 C 9.169223 9.211030 2.517350 10.538363 10.579033 27 C 8.161630 7.638490 2.491409 9.467792 9.012940 28 C 10.367334 10.208171 3.789829 11.729570 11.589783 29 C 9.484148 8.808533 3.773565 10.773879 10.173534 30 C 10.516455 10.035320 4.287112 11.844475 11.413320 31 C 11.863786 11.254790 5.718556 13.177785 12.623674 32 H 2.750837 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658425 5.485827 5.770675 34 H 2.899344 4.129751 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545045 4.663343 4.312750 5.510104 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831622 7.138581 4.449514 5.403039 43 H 7.626204 8.394163 2.219616 8.966797 9.645494 44 H 5.868319 4.968229 7.983504 6.453389 5.624238 45 H 9.290568 9.600160 2.749768 10.661811 10.942221 46 H 7.405551 6.685259 2.681126 8.666844 8.047685 47 H 11.295342 11.235334 4.663577 12.666277 12.615771 48 H 9.823498 8.890787 4.640229 11.059238 10.223288 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838258 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714546 7.954377 0.000000 26 C 8.876016 3.033874 11.155524 1.407326 9.063145 27 C 8.001036 3.787493 9.818230 1.406719 7.761432 28 C 9.906664 4.420307 12.263358 2.432158 9.877630 29 C 9.127966 4.971498 11.055257 2.432743 8.693236 30 C 10.027665 5.233405 12.225401 2.812985 9.715013 31 C 11.248949 6.641132 13.498462 4.244445 10.784028 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880109 6.150101 4.678635 3.884426 34 H 2.655014 4.679351 5.114031 6.091558 4.152819 35 H 6.455623 4.891415 5.748382 4.940922 6.582732 36 H 6.208032 5.794529 4.341407 6.430615 6.653066 37 H 7.054617 4.629039 5.957241 5.383774 7.647077 38 H 3.702241 5.725631 5.152480 5.656113 3.169620 39 H 4.720161 7.344007 3.376333 7.484913 4.333997 40 H 5.113084 8.550806 2.165304 10.020294 6.412706 41 H 5.821053 9.491550 2.147122 9.899199 5.615851 42 H 1.080712 7.014812 5.213912 8.232105 3.158055 43 H 7.691029 1.079840 9.873215 2.951862 8.542326 44 H 3.144070 8.542287 6.316850 8.513514 1.081194 45 H 9.029017 2.735621 11.396913 2.167918 9.443259 46 H 7.407811 4.055268 8.918990 2.150473 7.064120 47 H 10.753258 5.077790 13.250785 3.414148 10.783787 48 H 9.451983 5.912820 11.208959 3.415002 8.790901 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161162 8.101643 7.543414 8.420619 33 H 5.753377 4.996339 6.856491 6.232672 7.070316 34 H 7.117420 6.553016 8.336080 7.858308 8.671110 35 H 6.285644 4.731347 7.230716 5.922881 7.081773 36 H 7.731037 6.403131 8.795896 7.649496 8.767224 37 H 6.553290 5.577684 7.656593 6.836503 7.786930 38 H 6.978584 5.312985 7.832429 6.386047 7.580452 39 H 8.873565 7.092413 9.763117 8.169976 9.456324 40 H 11.188945 10.286183 12.429108 11.619813 12.634216 41 H 11.280965 9.559379 12.219592 10.642994 11.935765 42 H 9.202467 8.555351 10.313725 9.738844 10.565158 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619135 8.170838 10.320266 8.979298 10.031804 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388482 3.254111 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326749 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477809 4.869334 4.902254 1.773625 38 H 8.746979 4.050810 2.622736 3.475657 3.514518 39 H 10.606927 4.337829 4.556490 4.591402 3.577349 40 H 13.994365 4.506904 6.160136 4.655485 6.452806 41 H 13.083749 5.824361 6.625313 6.122599 5.582450 42 H 11.832895 4.954397 3.585674 2.555282 6.887870 43 H 6.648888 5.159656 4.729054 5.470123 5.943553 44 H 11.002279 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939147 7.127643 6.753667 46 H 4.603572 5.596179 4.531175 6.060513 3.866391 47 H 2.682162 8.978484 7.733208 9.167178 8.252320 48 H 2.681942 8.070493 6.731943 8.385277 6.132801 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743396 2.432496 0.000000 40 H 4.946894 6.149107 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380119 4.748301 43 H 6.824788 5.582181 6.726575 8.406955 9.393128 44 H 7.344237 8.397216 3.696229 4.729294 7.238566 45 H 8.043300 6.772234 7.496560 9.374209 11.223478 46 H 5.570030 4.956495 4.420857 6.082785 9.537911 47 H 9.782841 8.574482 8.855659 10.817123 13.327633 48 H 7.892374 7.243033 6.477564 8.146206 11.963310 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715428 9.233440 2.257622 10.081333 0.000000 46 H 8.546943 8.024684 4.805786 7.450232 4.302904 47 H 13.267616 11.113179 4.708524 11.232311 2.452907 48 H 10.589108 10.151370 6.355254 8.959122 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350276488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3403 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 663. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000547 -0.000003333 -0.000002403 2 9 0.000000448 -0.000002864 -0.000000777 3 9 -0.000000126 0.000000813 -0.000000206 4 8 -0.000000287 0.000001563 0.000000667 5 7 -0.000000150 -0.000001139 0.000003044 6 7 0.000000047 -0.000000174 -0.000001331 7 7 -0.000000620 0.000000546 0.000003987 8 7 -0.000000569 -0.000001460 0.000005860 9 7 -0.000000320 0.000003498 -0.000000049 10 6 -0.000000026 -0.000000118 0.000000077 11 6 0.000000345 -0.000000468 -0.000001725 12 6 0.000000126 -0.000001767 0.000001477 13 6 -0.000000055 0.000000196 -0.000000049 14 6 0.000000208 0.000001123 -0.000003100 15 6 0.000000365 -0.000001077 -0.000001924 16 6 0.000000295 -0.000001187 -0.000000473 17 6 -0.000000228 0.000001805 0.000000456 18 6 0.000000455 -0.000000953 -0.000001861 19 6 0.000000168 -0.000001070 -0.000000449 20 6 -0.000000237 0.000002076 0.000000290 21 6 -0.000000363 -0.000002329 0.000004493 22 6 0.000000639 -0.000002779 -0.000002093 23 6 -0.000000065 0.000000624 -0.000000166 24 6 0.000000229 -0.000000081 -0.000001269 25 6 -0.000000264 -0.000000280 0.000005454 26 6 0.000000128 -0.000000954 -0.000001573 27 6 -0.000000168 0.000001656 -0.000000603 28 6 0.000000088 -0.000000065 -0.000001115 29 6 -0.000000333 0.000002619 -0.000000418 30 6 0.000000027 0.000001816 -0.000000700 31 6 -0.000000543 0.000002621 -0.000000167 32 1 0.000000472 -0.000001601 -0.000002324 33 1 0.000000006 -0.000001609 0.000001548 34 1 0.000000235 -0.000002852 0.000001005 35 1 0.000000010 0.000002215 -0.000002689 36 1 0.000000175 0.000001508 -0.000003185 37 1 0.000000403 0.000000727 -0.000004473 38 1 -0.000000417 0.000001621 0.000001941 39 1 -0.000000470 0.000002919 0.000000710 40 1 0.000000355 -0.000002180 -0.000000834 41 1 -0.000000495 0.000003341 0.000000585 42 1 0.000000024 -0.000003584 0.000003807 43 1 0.000000774 -0.000003794 -0.000002242 44 1 -0.000000902 0.000001074 0.000006664 45 1 0.000000523 -0.000002311 -0.000001948 46 1 -0.000000205 0.000002369 -0.000000590 47 1 0.000000257 -0.000000706 -0.000001326 48 1 -0.000000501 0.000004008 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006664 RMS 0.000001812 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 0.000000046 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 19 20 21 85 DE= 2.46D-11 DEPred=-2.44D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00239 0.00280 0.00322 0.00525 Eigenvalues --- 0.00698 0.00965 0.01404 0.01437 0.01480 Eigenvalues --- 0.01748 0.01771 0.01946 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02133 Eigenvalues --- 0.02139 0.02148 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02405 Eigenvalues --- 0.02446 0.02648 0.02936 0.03769 0.04594 Eigenvalues --- 0.04811 0.04912 0.05344 0.05503 0.05591 Eigenvalues --- 0.05624 0.05819 0.05890 0.06565 0.07205 Eigenvalues --- 0.07990 0.08277 0.08395 0.09408 0.12515 Eigenvalues --- 0.13909 0.14790 0.15515 0.15989 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16033 Eigenvalues --- 0.16052 0.16093 0.16116 0.16412 0.17145 Eigenvalues --- 0.17784 0.18869 0.19479 0.20200 0.21979 Eigenvalues --- 0.22441 0.22743 0.22990 0.23977 0.23999 Eigenvalues --- 0.24205 0.24367 0.24881 0.24940 0.25000 Eigenvalues --- 0.25110 0.25604 0.25783 0.26196 0.26452 Eigenvalues --- 0.27934 0.28355 0.28942 0.29337 0.30710 Eigenvalues --- 0.31310 0.31984 0.33234 0.34366 0.34439 Eigenvalues --- 0.34549 0.34704 0.34731 0.34867 0.35139 Eigenvalues --- 0.35371 0.35435 0.35468 0.35541 0.35630 Eigenvalues --- 0.35674 0.35702 0.35859 0.36017 0.36194 Eigenvalues --- 0.36254 0.40706 0.41252 0.41352 0.41696 Eigenvalues --- 0.42147 0.42859 0.44023 0.44419 0.45230 Eigenvalues --- 0.45679 0.46289 0.46352 0.46975 0.47127 Eigenvalues --- 0.47198 0.48210 0.48686 0.49623 0.50652 Eigenvalues --- 0.51335 0.53109 0.53744 0.55471 0.59775 Eigenvalues --- 0.62226 0.63656 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.61865098D-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: 0.53526 0.46474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 -0.00000 0.00000 0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 0.00000 -0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.07513 A74 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A78 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 0.00000 -0.00000 0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 0.00000 -0.00000 0.00000 0.00000 2.09636 A83 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 -0.00000 -0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 -0.00000 0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 -0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 0.00000 -0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 0.00000 -0.00000 -0.00000 -0.00000 1.40255 D8 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D9 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D10 -0.98755 -0.00000 -0.00000 0.00000 -0.00000 -0.98755 D11 1.10363 0.00000 -0.00000 0.00000 -0.00000 1.10363 D12 -3.12401 0.00000 -0.00000 0.00000 -0.00000 -3.12401 D13 2.13350 -0.00000 -0.00000 -0.00000 -0.00000 2.13350 D14 -2.05850 -0.00000 -0.00000 -0.00000 -0.00000 -2.05850 D15 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D16 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D17 -3.13812 -0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D19 0.02224 0.00000 0.00000 0.00000 0.00000 0.02224 D20 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D21 -3.11144 0.00000 0.00000 0.00000 0.00000 -3.11144 D22 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D26 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 -0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 0.00000 3.13815 D30 -0.92761 -0.00000 -0.00000 -0.00000 -0.00000 -0.92761 D31 1.24895 -0.00000 -0.00000 -0.00000 -0.00000 1.24895 D32 -2.98726 0.00000 -0.00000 -0.00000 -0.00000 -2.98726 D33 -2.99528 -0.00000 -0.00000 -0.00000 -0.00000 -2.99528 D34 -0.81872 -0.00000 -0.00000 -0.00000 -0.00000 -0.81872 D35 1.22826 0.00000 -0.00000 -0.00000 -0.00000 1.22826 D36 1.16667 0.00000 -0.00000 -0.00000 -0.00000 1.16667 D37 -2.93995 -0.00000 -0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89297 0.00000 -0.00000 -0.00000 -0.00000 -0.89297 D39 1.14740 -0.00000 0.00000 0.00000 0.00000 1.14740 D40 -0.93904 0.00000 0.00000 0.00000 0.00000 -0.93904 D41 -3.03922 -0.00000 0.00000 -0.00000 0.00000 -3.03922 D42 -3.08887 0.00000 0.00000 0.00000 0.00000 -3.08887 D43 1.10788 0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 -0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 0.00000 -0.00000 -0.00000 -3.10262 D49 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 0.00000 0.00000 -0.00000 0.00000 -2.01385 D52 -0.99257 -0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15339 -0.00000 0.00000 -0.00000 0.00000 2.15339 D54 1.12846 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08207 -0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09581 -0.00000 -0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 -0.00000 -0.00000 -0.00000 -0.00000 1.00950 D60 -3.12117 0.00000 -0.00000 -0.00000 -0.00000 -3.12117 D61 1.05671 -0.00000 -0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 0.00000 -0.00000 -0.00000 -0.00000 -1.02960 D63 1.96117 0.00000 -0.00000 -0.00000 -0.00000 1.96117 D64 -1.22125 0.00000 -0.00000 -0.00000 -0.00000 -1.22126 D65 -2.13085 0.00000 -0.00000 -0.00000 -0.00000 -2.13085 D66 0.96991 -0.00000 -0.00000 -0.00000 -0.00000 0.96991 D67 -0.07568 0.00000 -0.00000 -0.00000 -0.00000 -0.07569 D68 3.02508 -0.00000 -0.00000 -0.00000 -0.00000 3.02507 D69 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D70 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D71 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D76 -3.12986 0.00000 -0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 0.00000 0.00000 -0.00000 0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D88 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09231 0.00000 0.00000 0.00000 0.00001 -3.09231 D90 0.04981 0.00000 0.00000 0.00000 0.00000 0.04981 D91 0.05065 0.00000 0.00001 0.00000 0.00001 0.05066 D92 -3.09041 0.00000 0.00000 -0.00000 0.00000 -3.09041 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 0.00000 -0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00000 0.00000 0.00186 D104 -3.13611 0.00000 0.00000 -0.00000 0.00000 -3.13611 D105 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D106 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D111 3.13693 -0.00000 -0.00000 0.00000 -0.00000 3.13693 D112 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.613131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779799 2.571942 2 9 0 -3.577693 -1.139198 1.743118 3 9 0 -7.049517 -1.127866 -1.420458 4 8 0 -0.882468 0.274155 -1.279912 5 7 0 -2.122122 2.064594 0.712154 6 7 0 1.551499 -1.020740 0.240381 7 7 0 -1.799242 2.770886 -0.407759 8 7 0 -3.447466 3.818508 0.734380 9 7 0 8.667861 0.997775 -1.656624 10 6 0 -1.573646 -0.217559 -0.146181 11 6 0 -0.893207 -1.575612 0.259528 12 6 0 -1.443058 0.809679 1.014514 13 6 0 -3.058494 -0.466918 -0.481489 14 6 0 -0.817699 -2.546690 -0.933193 15 6 0 0.479824 -1.401654 0.870034 16 6 0 -3.987530 -0.910852 0.464964 17 6 0 -3.547702 -0.259440 -1.777332 18 6 0 2.665980 -0.992368 1.062388 19 6 0 -5.327032 -1.140549 0.184228 20 6 0 -4.884654 -0.475842 -2.111447 21 6 0 -3.105019 2.705788 1.373414 22 6 0 2.426222 -1.373312 2.361543 23 6 0 -5.752033 -0.912992 -1.119039 24 6 0 3.961031 -0.571659 0.497265 25 6 0 -2.625294 3.807666 -0.347737 26 6 0 5.140668 -0.577600 1.264722 27 6 0 4.032645 -0.150421 -0.842991 28 6 0 6.350623 -0.175611 0.717249 29 6 0 5.237866 0.253538 -1.401941 30 6 0 6.408402 0.244297 -0.624108 31 6 0 7.654299 0.659652 -1.193579 32 1 0 -1.532782 -2.017343 1.027982 33 1 0 -0.384593 1.023920 1.175018 34 1 0 -1.874203 0.421615 1.936213 35 1 0 -0.168683 -2.145081 -1.712371 36 1 0 -1.810728 -2.717984 -1.355535 37 1 0 -0.414595 -3.508379 -0.604809 38 1 0 -1.072615 1.231529 -1.347336 39 1 0 -2.850940 0.073833 -2.536595 40 1 0 -6.007275 -1.482868 0.954275 41 1 0 -5.250594 -0.311724 -3.118332 42 1 0 -3.526828 2.336767 2.297448 43 1 0 3.115726 -1.435882 3.190232 44 1 0 -2.626789 4.576570 -1.107846 45 1 0 5.120137 -0.901531 2.299355 46 1 0 3.127959 -0.143546 -1.438515 47 1 0 7.252049 -0.185761 1.319878 48 1 0 5.279104 0.576823 -2.436318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154516 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760556 3.148371 4.820513 7 N 6.013202 4.803949 6.617494 2.799070 1.362829 8 N 7.242639 5.060965 6.487273 4.816536 2.198464 9 N 9.384216 12.887145 15.862222 9.585109 11.098330 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433465 2.951292 14 C 3.921288 4.094049 6.409839 2.842811 5.066816 15 C 1.766452 4.158678 7.874788 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043826 3.891532 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188620 5.935244 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190139 5.228121 6.633307 25 C 7.157721 5.454375 6.714459 4.048715 2.101154 26 C 4.723088 8.749518 12.494542 6.593847 7.748202 27 C 4.999936 8.098326 11.140161 4.952726 6.723535 28 C 6.100935 10.027580 13.602953 7.517216 8.763900 29 C 6.319800 9.462832 12.364805 6.121585 7.868846 30 C 6.794755 10.355671 13.551110 7.320366 8.824336 31 C 8.222135 11.748094 14.813808 8.545903 10.059030 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336461 3.898424 7.469130 2.614710 2.077559 34 H 3.494504 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957172 6.961739 2.559143 5.235991 36 H 4.789106 3.900818 5.475180 3.133732 5.219708 37 H 3.803852 4.596843 7.096077 3.870688 5.975622 38 H 5.272830 4.631055 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520256 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236342 6.769730 44 H 8.089690 6.457726 7.224876 4.645755 3.142787 45 H 4.451947 8.718838 12.727479 7.086935 7.985450 46 H 4.934413 7.488651 10.224981 4.035239 6.088071 47 H 6.797116 10.879867 14.592183 8.552240 9.659633 48 H 7.142876 9.942599 12.487307 6.276452 8.179516 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689426 12.667066 0.000000 10 C 3.249779 3.008342 4.536124 10.423384 0.000000 11 C 2.506958 4.489790 5.987174 10.085037 1.572229 12 C 3.594035 2.448685 3.626179 10.459495 1.555469 13 C 4.698920 3.474842 4.471522 11.875759 1.542525 14 C 3.052688 5.432874 7.086058 10.151967 2.572099 15 C 1.300018 4.923108 6.533919 8.898607 2.579053 16 C 5.544670 4.370978 4.767715 12.973162 2.584762 17 C 5.536478 3.757090 4.790449 12.280681 2.561114 18 C 1.385124 6.021762 7.786291 6.883042 4.476092 19 C 6.879804 5.300479 5.331761 14.276491 3.879303 20 C 6.874014 4.792031 5.348427 13.639980 3.858983 21 C 6.070744 2.209495 1.328074 12.275958 3.633212 22 C 2.321374 6.534368 8.006427 7.792674 4.860390 23 C 7.429752 5.449903 5.579721 14.555871 4.346148 24 C 2.464449 6.721043 8.614848 5.408937 5.583194 25 C 6.411317 1.326980 1.359066 11.710850 4.165215 26 C 3.758694 7.884916 9.662456 4.843259 6.870392 27 C 2.843806 6.537153 8.613510 4.844128 5.649827 28 C 4.896247 8.738866 10.580917 3.518763 7.971280 29 C 4.232057 7.539650 9.628492 3.519036 6.942302 30 C 5.092854 8.590453 10.571594 2.595953 8.009670 31 C 6.490310 9.718244 11.702332 1.164493 9.328532 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966923 2.749237 4.169541 9.485030 2.168106 34 H 4.085544 3.319472 3.931722 11.152378 2.198919 35 H 2.834856 5.341111 7.231971 9.378975 2.853456 36 H 4.090496 5.570108 7.054954 11.121976 2.787628 37 H 3.281497 6.433136 8.042076 10.193270 3.518982 38 H 3.805198 1.944328 4.082391 9.748188 1.947732 39 H 5.318943 3.593343 5.007765 11.589253 2.725888 40 H 7.606463 6.136539 5.891143 15.110592 4.740157 41 H 7.619194 5.362977 5.929036 14.056129 4.728900 42 H 6.426024 3.239006 2.155235 12.889454 4.038666 43 H 3.364635 7.402658 8.758727 7.761501 5.882701 44 H 7.113767 2.106051 2.154522 11.860778 5.001757 45 H 4.121742 8.288119 9.906146 5.643002 7.159273 46 H 2.464424 5.816673 7.978443 5.660450 4.876545 47 H 5.861636 9.677415 11.439257 3.502120 8.946688 48 H 4.859214 7.683225 9.834371 3.502684 7.268834 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400564 3.660190 4.953197 18 C 3.694939 4.487077 5.952248 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823772 2.447796 4.713471 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474995 22 C 3.934210 4.642335 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601770 7.088206 5.365000 3.598146 25 C 5.687580 3.498761 4.298559 6.632344 6.185607 26 C 6.197910 6.732949 8.383779 6.649082 4.749559 27 C 5.245068 5.861352 7.107397 5.410738 4.137944 28 C 7.392062 7.861337 9.489642 7.728572 5.999400 29 C 6.610320 7.126240 8.378298 6.688114 5.526346 30 C 7.576700 8.040533 9.494645 7.752528 6.331639 31 C 8.953647 9.362697 10.795377 9.062185 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488154 41 H 5.656338 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385576 6.903230 8.649392 6.958004 4.881146 46 H 4.593903 5.274485 6.268386 4.647438 3.731602 47 H 8.330740 8.757228 10.470495 8.704663 6.895201 48 H 7.070925 7.559757 8.627067 7.013326 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831996 4.349223 6.861306 4.598457 5.043225 22 C 6.704260 7.352467 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222836 25 C 4.978010 4.408620 7.281920 5.662791 5.154009 26 C 9.169224 9.211030 2.517350 10.538364 10.579033 27 C 8.161631 7.638490 2.491409 9.467792 9.012940 28 C 10.367335 10.208172 3.789829 11.729571 11.589784 29 C 9.484149 8.808534 3.773565 10.773880 10.173534 30 C 10.516457 10.035321 4.287112 11.844476 11.413320 31 C 11.863787 11.254791 5.718556 13.177786 12.623675 32 H 2.750836 3.875553 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658428 5.485827 5.770675 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870094 4.130781 5.587015 5.018565 36 H 3.364284 3.039642 5.372618 4.150128 3.879126 37 H 4.545044 4.663342 4.312749 5.510103 5.607821 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831621 7.138584 4.449512 5.403038 43 H 7.626204 8.394163 2.219616 8.966797 9.645493 44 H 5.868317 4.968227 7.983507 6.453387 5.624236 45 H 9.290569 9.600160 2.749768 10.661812 10.942222 46 H 7.405551 6.685258 2.681126 8.666844 8.047685 47 H 11.295344 11.235335 4.663577 12.666278 12.615772 48 H 9.823499 8.890787 4.640228 11.059238 10.223288 21 22 23 24 25 21 C 0.000000 22 C 6.943349 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838263 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714544 7.954382 0.000000 26 C 8.876024 3.033873 11.155525 1.407326 9.063153 27 C 8.001040 3.787492 9.818230 1.406719 7.761435 28 C 9.906673 4.420307 12.263359 2.432158 9.877640 29 C 9.127971 4.971498 11.055257 2.432743 8.693242 30 C 10.027673 5.233405 12.225402 2.812985 9.715022 31 C 11.248958 6.641131 13.498463 4.244444 10.784038 32 H 4.989911 4.226923 4.861211 5.705580 6.084152 33 H 3.204491 3.880109 6.150101 4.678640 3.884426 34 H 2.655013 4.679351 5.114031 6.091561 4.152818 35 H 6.455623 4.891415 5.748381 4.940921 6.582732 36 H 6.208031 5.794529 4.341406 6.430614 6.653065 37 H 7.054616 4.629039 5.957239 5.383772 7.647076 38 H 3.702241 5.725631 5.152480 5.656115 3.169620 39 H 4.720160 7.344006 3.376333 7.484913 4.333996 40 H 5.113082 8.550806 2.165304 10.020294 6.412705 41 H 5.821052 9.491549 2.147122 9.899199 5.615849 42 H 1.080712 7.014813 5.213911 8.232110 3.158055 43 H 7.691029 1.079840 9.873215 2.951862 8.542325 44 H 3.144070 8.542288 6.316848 8.513520 1.081194 45 H 9.029026 2.735621 11.396913 2.167918 9.443269 46 H 7.407811 4.055268 8.918990 2.150473 7.064120 47 H 10.753269 5.077790 13.250786 3.414148 10.783798 48 H 9.451988 5.912820 11.208959 3.415002 8.790905 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543414 8.420619 33 H 5.753383 4.996341 6.856497 6.232676 7.070321 34 H 7.117425 6.553019 8.336085 7.858311 8.671115 35 H 6.285642 4.731347 7.230713 5.922881 7.081772 36 H 7.731035 6.403131 8.795894 7.649495 8.767223 37 H 6.553286 5.577683 7.656589 6.836502 7.786927 38 H 6.978587 5.312987 7.832433 6.386049 7.580455 39 H 8.873566 7.092413 9.763118 8.169977 9.456325 40 H 11.188946 10.286184 12.429109 11.619813 12.634217 41 H 11.280965 9.559378 12.219592 10.642993 11.935765 42 H 9.202475 8.555355 10.313734 9.738849 10.565165 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619144 8.170842 10.320277 8.979304 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254111 0.000000 34 H 10.032179 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746983 4.050810 2.622736 3.475657 3.514518 39 H 10.606928 4.337829 4.556490 4.591402 3.577349 40 H 13.994366 4.506904 6.160136 4.655485 6.452804 41 H 13.083750 5.824361 6.625312 6.122599 5.582449 42 H 11.832903 4.954395 3.585674 2.555282 6.887870 43 H 6.648888 5.159655 4.729053 5.470123 5.943553 44 H 11.002290 7.017000 4.781237 5.205413 7.182501 45 H 4.589102 6.864601 5.939153 7.127649 6.753664 46 H 4.603572 5.596180 4.531176 6.060513 3.866393 47 H 2.682162 8.978483 7.733215 9.167184 8.252317 48 H 2.681942 8.070493 6.731946 8.385280 6.132801 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743396 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748299 43 H 6.824789 5.582181 6.726574 8.406954 9.393128 44 H 7.344237 8.397216 3.696229 4.729293 7.238565 45 H 8.043296 6.772229 7.496564 9.374210 11.223479 46 H 5.570032 4.956496 4.420856 6.082785 9.537911 47 H 9.782839 8.574477 8.855664 10.817124 13.327634 48 H 7.892374 7.243032 6.477566 8.146206 11.963311 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691129 0.000000 44 H 5.901002 4.174065 9.359462 0.000000 45 H 11.715428 9.233449 2.257622 10.081342 0.000000 46 H 8.546942 8.024685 4.805786 7.450233 4.302904 47 H 13.267617 11.113190 4.708524 11.232323 2.452907 48 H 10.589107 10.151373 6.355254 8.959127 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350078741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2821 2595. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 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 0.000000721 -0.000003321 -0.000002348 2 9 0.000000441 -0.000002862 -0.000000787 3 9 -0.000000065 0.000000830 -0.000000190 4 8 -0.000000256 0.000001553 0.000000618 5 7 -0.000000209 -0.000001360 0.000003296 6 7 0.000000245 -0.000000079 -0.000001519 7 7 -0.000000492 0.000000245 0.000004109 8 7 -0.000000429 -0.000001527 0.000005773 9 7 -0.000000535 0.000003435 0.000000051 10 6 0.000000010 -0.000000048 0.000000116 11 6 0.000000226 -0.000000479 -0.000001848 12 6 0.000000035 -0.000001563 0.000001435 13 6 -0.000000027 0.000000164 0.000000006 14 6 0.000000211 0.000001072 -0.000003142 15 6 0.000000347 -0.000001112 -0.000001786 16 6 0.000000160 -0.000001243 -0.000000401 17 6 -0.000000285 0.000001816 0.000000350 18 6 0.000000264 -0.000001058 -0.000001577 19 6 0.000000201 -0.000001044 -0.000000500 20 6 -0.000000310 0.000002054 0.000000318 21 6 -0.000000156 -0.000002242 0.000004146 22 6 0.000000595 -0.000002793 -0.000002111 23 6 -0.000000060 0.000000617 -0.000000144 24 6 0.000000152 -0.000000100 -0.000001284 25 6 -0.000000685 0.000000114 0.000005630 26 6 0.000000255 -0.000000938 -0.000001491 27 6 -0.000000154 0.000001682 -0.000000745 28 6 0.000000109 -0.000000075 -0.000001006 29 6 -0.000000411 0.000002606 -0.000000484 30 6 -0.000000244 0.000001733 -0.000000586 31 6 0.000000036 0.000002809 -0.000000434 32 1 0.000000454 -0.000001614 -0.000002289 33 1 0.000000047 -0.000001638 0.000001550 34 1 0.000000248 -0.000002862 0.000000990 35 1 0.000000025 0.000002237 -0.000002692 36 1 0.000000162 0.000001513 -0.000003180 37 1 0.000000407 0.000000721 -0.000004457 38 1 -0.000000419 0.000001605 0.000001937 39 1 -0.000000433 0.000002929 0.000000695 40 1 0.000000368 -0.000002171 -0.000000849 41 1 -0.000000487 0.000003343 0.000000587 42 1 0.000000034 -0.000003589 0.000003803 43 1 0.000000702 -0.000003791 -0.000002330 44 1 -0.000000873 0.000001064 0.000006634 45 1 0.000000517 -0.000002298 -0.000001930 46 1 -0.000000222 0.000002348 -0.000000590 47 1 0.000000263 -0.000000681 -0.000001336 48 1 -0.000000481 0.000004000 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000029 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 19 20 21 86 DE= -2.18D-11 DEPred=-1.61D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00301 0.00341 0.00531 Eigenvalues --- 0.00697 0.00965 0.01407 0.01427 0.01477 Eigenvalues --- 0.01747 0.01765 0.01936 0.02004 0.02021 Eigenvalues --- 0.02081 0.02087 0.02105 0.02124 0.02133 Eigenvalues --- 0.02139 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02407 Eigenvalues --- 0.02446 0.02660 0.02938 0.03763 0.04668 Eigenvalues --- 0.04803 0.04927 0.05344 0.05505 0.05608 Eigenvalues --- 0.05624 0.05833 0.05889 0.06566 0.07210 Eigenvalues --- 0.07939 0.08272 0.08393 0.09409 0.12579 Eigenvalues --- 0.13932 0.14911 0.15566 0.15989 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16032 Eigenvalues --- 0.16048 0.16098 0.16115 0.16429 0.17113 Eigenvalues --- 0.17778 0.18888 0.19543 0.20209 0.21984 Eigenvalues --- 0.22438 0.22756 0.23070 0.23992 0.24038 Eigenvalues --- 0.24203 0.24388 0.24883 0.24955 0.25011 Eigenvalues --- 0.25108 0.25619 0.25786 0.26206 0.26452 Eigenvalues --- 0.27929 0.28346 0.28940 0.29351 0.30713 Eigenvalues --- 0.31423 0.31926 0.32921 0.34390 0.34442 Eigenvalues --- 0.34548 0.34690 0.34737 0.34868 0.35146 Eigenvalues --- 0.35379 0.35435 0.35467 0.35541 0.35633 Eigenvalues --- 0.35673 0.35706 0.35846 0.36011 0.36154 Eigenvalues --- 0.36228 0.40823 0.41304 0.41369 0.41649 Eigenvalues --- 0.42142 0.42850 0.44021 0.44361 0.45261 Eigenvalues --- 0.45699 0.46289 0.46398 0.46953 0.47130 Eigenvalues --- 0.47211 0.48209 0.48669 0.49684 0.50789 Eigenvalues --- 0.51334 0.53141 0.53732 0.55513 0.59799 Eigenvalues --- 0.62131 0.63618 1.25738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.11364785D-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: 0.54756 0.45244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10995 -0.00000 -0.00000 0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88948 A36 1.97867 -0.00000 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1.92918 A55 2.14360 -0.00000 -0.00000 0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 -0.00000 0.00000 -0.00000 2.21038 A57 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.25214 0.00000 -0.00000 0.00000 0.00000 2.25214 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 -0.00000 0.00000 2.13032 A63 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12476 A64 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 -0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A70 2.10101 0.00000 -0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A73 2.07513 -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=-6.389308D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779804 2.571940 2 9 0 -3.577693 -1.139197 1.743119 3 9 0 -7.049519 -1.127863 -1.420455 4 8 0 -0.882468 0.274152 -1.279913 5 7 0 -2.122119 2.064593 0.712152 6 7 0 1.551499 -1.020741 0.240380 7 7 0 -1.799239 2.770885 -0.407761 8 7 0 -3.447461 3.818509 0.734379 9 7 0 8.667859 0.997782 -1.656621 10 6 0 -1.573646 -0.217560 -0.146182 11 6 0 -0.893208 -1.575613 0.259527 12 6 0 -1.443057 0.809678 1.014512 13 6 0 -3.058494 -0.466918 -0.481488 14 6 0 -0.817700 -2.546692 -0.933194 15 6 0 0.479823 -1.401657 0.870033 16 6 0 -3.987531 -0.910851 0.464965 17 6 0 -3.547703 -0.259441 -1.777331 18 6 0 2.665980 -0.992369 1.062388 19 6 0 -5.327033 -1.140547 0.184230 20 6 0 -4.884655 -0.475841 -2.111445 21 6 0 -3.105015 2.705789 1.373413 22 6 0 2.426222 -1.373316 2.361542 23 6 0 -5.752034 -0.912991 -1.119037 24 6 0 3.961031 -0.571659 0.497266 25 6 0 -2.625290 3.807665 -0.347739 26 6 0 5.140666 -0.577598 1.264723 27 6 0 4.032644 -0.150422 -0.842991 28 6 0 6.350621 -0.175607 0.717250 29 6 0 5.237865 0.253539 -1.401940 30 6 0 6.408401 0.244300 -0.624107 31 6 0 7.654298 0.659657 -1.193577 32 1 0 -1.532783 -2.017344 1.027981 33 1 0 -0.384591 1.023919 1.175016 34 1 0 -1.874201 0.421615 1.936211 35 1 0 -0.168684 -2.145083 -1.712372 36 1 0 -1.810730 -2.717985 -1.355537 37 1 0 -0.414597 -3.508381 -0.604810 38 1 0 -1.072615 1.231527 -1.347338 39 1 0 -2.850941 0.073831 -2.536595 40 1 0 -6.007275 -1.482865 0.954278 41 1 0 -5.250596 -0.311724 -3.118330 42 1 0 -3.526823 2.336769 2.297448 43 1 0 3.115725 -1.435887 3.190231 44 1 0 -2.626785 4.576569 -1.107848 45 1 0 5.120135 -0.901528 2.299356 46 1 0 3.127959 -0.143548 -1.438515 47 1 0 7.252047 -0.185755 1.319881 48 1 0 5.279103 0.576824 -2.436317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665516 4.289582 6.325971 0.000000 5 N 5.154518 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760556 3.148371 4.820511 7 N 6.013204 4.803949 6.617494 2.799070 1.362829 8 N 7.242641 5.060965 6.487274 4.816536 2.198464 9 N 9.384216 12.887143 15.862223 9.585108 11.098324 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742057 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094051 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874788 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436433 5.691535 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043828 3.891533 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188621 5.935244 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662023 11.190139 5.228121 6.633303 25 C 7.157723 5.454375 6.714459 4.048715 2.101154 26 C 4.723088 8.749517 12.494542 6.593846 7.748197 27 C 4.999936 8.098325 11.140161 4.952726 6.723531 28 C 6.100935 10.027578 13.602953 7.517216 8.763895 29 C 6.319800 9.462831 12.364806 6.121585 7.868842 30 C 6.794755 10.355669 13.551111 7.320365 8.824331 31 C 8.222136 11.748092 14.813809 8.545902 10.059025 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336463 3.898424 7.469130 2.614710 2.077559 34 H 3.494505 2.318470 6.360189 3.368789 2.063774 35 H 4.399890 4.957173 6.961741 2.559143 5.235991 36 H 4.789105 3.900820 5.475182 3.133731 5.219708 37 H 3.803851 4.596844 7.096078 3.870688 5.975622 38 H 5.272831 4.631055 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952681 3.520257 6.183515 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236343 6.769730 44 H 8.089692 6.457726 7.224877 4.645755 3.142787 45 H 4.451947 8.718836 12.727478 7.086935 7.985446 46 H 4.934413 7.488650 10.224982 4.035240 6.088069 47 H 6.797116 10.879864 14.592183 8.552239 9.659627 48 H 7.142876 9.942598 12.487308 6.276452 8.179512 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636467 10.689420 12.667058 0.000000 10 C 3.249778 3.008342 4.536124 10.423382 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594033 2.448685 3.626179 10.459491 1.555469 13 C 4.698920 3.474842 4.471523 11.875758 1.542525 14 C 3.052689 5.432874 7.086058 10.151969 2.572100 15 C 1.300018 4.923108 6.533919 8.898607 2.579053 16 C 5.544669 4.370978 4.767715 12.973160 2.584762 17 C 5.536478 3.757090 4.790450 12.280681 2.561114 18 C 1.385124 6.021761 7.786289 6.883042 4.476091 19 C 6.879804 5.300479 5.331762 14.276490 3.879303 20 C 6.874014 4.792031 5.348429 13.639981 3.858983 21 C 6.070742 2.209495 1.328074 12.275950 3.633212 22 C 2.321374 6.534368 8.006426 7.792674 4.860391 23 C 7.429752 5.449903 5.579722 14.555871 4.346148 24 C 2.464449 6.721040 8.614844 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710843 4.165216 26 C 3.758694 7.884912 9.662450 4.843259 6.870391 27 C 2.843806 6.537150 8.613506 4.844129 5.649826 28 C 4.896247 8.738861 10.580910 3.518764 7.971278 29 C 4.232057 7.539646 9.628487 3.519036 6.942301 30 C 5.092854 8.590448 10.571587 2.595953 8.009668 31 C 6.490310 9.718238 11.702325 1.164493 9.328531 32 H 3.335614 5.005946 6.148933 10.970468 2.149314 33 H 2.966920 2.749237 4.169541 9.485025 2.168106 34 H 4.085542 3.319472 3.931722 11.152374 2.198918 35 H 2.834857 5.341111 7.231971 9.378976 2.853457 36 H 4.090497 5.570108 7.054955 11.121978 2.787628 37 H 3.281498 6.433136 8.042077 10.193273 3.518982 38 H 3.805198 1.944328 4.082391 9.748185 1.947732 39 H 5.318943 3.593343 5.007766 11.589254 2.725888 40 H 7.606463 6.136539 5.891144 15.110591 4.740157 41 H 7.619195 5.362977 5.929038 14.056130 4.728900 42 H 6.426022 3.239006 2.155235 12.889446 4.038667 43 H 3.364635 7.402658 8.758727 7.761501 5.882701 44 H 7.113765 2.106051 2.154522 11.860770 5.001758 45 H 4.121743 8.288115 9.906140 5.643002 7.159272 46 H 2.464424 5.816671 7.978441 5.660450 4.876545 47 H 5.861636 9.677410 11.439249 3.502120 8.946687 48 H 4.859214 7.683221 9.834366 3.502684 7.268833 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400564 3.660191 4.953197 18 C 3.694939 4.487075 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853040 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642335 6.243916 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601767 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197910 6.732945 8.383778 6.649083 4.749559 27 C 5.245068 5.861349 7.107397 5.410738 4.137943 28 C 7.392062 7.861333 9.489641 7.728573 5.999400 29 C 6.610320 7.126237 8.378297 6.688116 5.526346 30 C 7.576700 8.040529 9.494644 7.752529 6.331639 31 C 8.953647 9.362693 10.795376 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217883 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791000 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488154 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975233 6.451712 5.662734 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385577 6.903227 8.649391 6.958005 4.881146 46 H 4.593902 5.274483 6.268386 4.647438 3.731602 47 H 8.330740 8.757224 10.470494 8.704665 6.895201 48 H 7.070925 7.559754 8.627067 7.013327 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349224 6.861304 4.598458 5.043226 22 C 6.704260 7.352467 1.374921 8.056539 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222836 25 C 4.978010 4.408620 7.281918 5.662791 5.154010 26 C 9.169223 9.211030 2.517350 10.538363 10.579033 27 C 8.161630 7.638490 2.491409 9.467792 9.012941 28 C 10.367334 10.208172 3.789829 11.729570 11.589784 29 C 9.484148 8.808534 3.773565 10.773879 10.173535 30 C 10.516456 10.035321 4.287112 11.844476 11.413321 31 C 11.863786 11.254791 5.718556 13.177785 12.623675 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899344 4.129751 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587017 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545045 4.663343 4.312750 5.510104 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831622 7.138581 4.449513 5.403038 43 H 7.626203 8.394163 2.219616 8.966796 9.645494 44 H 5.868318 4.968228 7.983506 6.453388 5.624237 45 H 9.290568 9.600160 2.749768 10.661811 10.942222 46 H 7.405551 6.685259 2.681126 8.666844 8.047686 47 H 11.295342 11.235335 4.663577 12.666277 12.615772 48 H 9.823498 8.890788 4.640228 11.059238 10.223289 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838259 2.544370 9.852541 0.000000 25 C 2.099198 7.726613 5.714545 7.954378 0.000000 26 C 8.876019 3.033873 11.155525 1.407326 9.063148 27 C 8.001036 3.787492 9.818230 1.406719 7.761432 28 C 9.906667 4.420307 12.263358 2.432158 9.877633 29 C 9.127966 4.971498 11.055257 2.432743 8.693237 30 C 10.027667 5.233405 12.225402 2.812985 9.715015 31 C 11.248951 6.641132 13.498463 4.244445 10.784031 32 H 4.989912 4.226923 4.861211 5.705580 6.084153 33 H 3.204491 3.880109 6.150101 4.678636 3.884426 34 H 2.655013 4.679350 5.114030 6.091558 4.152819 35 H 6.455623 4.891415 5.748382 4.940922 6.582732 36 H 6.208032 5.794529 4.341407 6.430615 6.653065 37 H 7.054617 4.629039 5.957240 5.383774 7.647076 38 H 3.702241 5.725632 5.152480 5.656114 3.169620 39 H 4.720161 7.344007 3.376333 7.484913 4.333997 40 H 5.113083 8.550805 2.165304 10.020293 6.412705 41 H 5.821053 9.491550 2.147122 9.899200 5.615850 42 H 1.080712 7.014812 5.213911 8.232106 3.158055 43 H 7.691028 1.079840 9.873215 2.951862 8.542326 44 H 3.144070 8.542288 6.316848 8.513516 1.081194 45 H 9.029020 2.735621 11.396913 2.167918 9.443264 46 H 7.407809 4.055268 8.918990 2.150473 7.064118 47 H 10.753262 5.077790 13.250786 3.414148 10.783792 48 H 9.451983 5.912820 11.208959 3.415002 8.790901 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831093 6.161162 8.101642 7.543414 8.420619 33 H 5.753379 4.996338 6.856492 6.232672 7.070317 34 H 7.117421 6.553016 8.336080 7.858307 8.671111 35 H 6.285643 4.731348 7.230715 5.922882 7.081773 36 H 7.731036 6.403132 8.795895 7.649496 8.767224 37 H 6.553289 5.577685 7.656592 6.836504 7.786930 38 H 6.978585 5.312986 7.832431 6.386047 7.580453 39 H 8.873566 7.092414 9.763118 8.169977 9.456325 40 H 11.188945 10.286183 12.429107 11.619813 12.634216 41 H 11.280965 9.559379 12.219593 10.642995 11.935766 42 H 9.202469 8.555351 10.313727 9.738844 10.565159 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619139 8.170838 10.320271 8.979299 10.031807 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388483 3.254112 0.000000 34 H 10.032175 2.624875 1.777956 0.000000 35 H 8.326750 3.063759 4.292575 4.775866 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477809 4.869334 4.902254 1.773625 38 H 8.746981 4.050810 2.622736 3.475657 3.514518 39 H 10.606929 4.337829 4.556490 4.591402 3.577349 40 H 13.994365 4.506904 6.160136 4.655485 6.452806 41 H 13.083751 5.824360 6.625312 6.122599 5.582451 42 H 11.832896 4.954396 3.585674 2.555282 6.887870 43 H 6.648888 5.159655 4.729054 5.470123 5.943553 44 H 11.002283 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864602 5.939149 7.127645 6.753666 46 H 4.603572 5.596180 4.531173 6.060511 3.866393 47 H 2.682163 8.978483 7.733210 9.167179 8.252319 48 H 2.681942 8.070493 6.731942 8.385276 6.132802 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946894 6.149107 6.084097 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380119 4.748300 43 H 6.824788 5.582181 6.726575 8.406955 9.393127 44 H 7.344237 8.397216 3.696229 4.729293 7.238565 45 H 8.043298 6.772232 7.496563 9.374210 11.223478 46 H 5.570032 4.956497 4.420856 6.082786 9.537911 47 H 9.782840 8.574480 8.855661 10.817124 13.327633 48 H 7.892375 7.243034 6.477564 8.146207 11.963311 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901003 4.174065 9.359462 0.000000 45 H 11.715428 9.233443 2.257622 10.081338 0.000000 46 H 8.546944 8.024682 4.805786 7.450231 4.302904 47 H 13.267617 11.113182 4.708524 11.232317 2.452907 48 H 10.589109 10.151369 6.355254 8.959122 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350425558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3135 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000702 -0.000003299 -0.000002332 2 9 0.000000443 -0.000002865 -0.000000791 3 9 -0.000000056 0.000000814 -0.000000204 4 8 -0.000000247 0.000001561 0.000000631 5 7 -0.000000172 -0.000001342 0.000003259 6 7 0.000000254 -0.000000125 -0.000001511 7 7 -0.000000446 0.000000243 0.000004165 8 7 -0.000000456 -0.000001542 0.000005728 9 7 -0.000000560 0.000003381 0.000000052 10 6 -0.000000001 -0.000000037 0.000000107 11 6 0.000000243 -0.000000508 -0.000001848 12 6 0.000000023 -0.000001542 0.000001434 13 6 -0.000000010 0.000000168 0.000000028 14 6 0.000000209 0.000001089 -0.000003130 15 6 0.000000342 -0.000001086 -0.000001792 16 6 0.000000165 -0.000001239 -0.000000399 17 6 -0.000000287 0.000001833 0.000000346 18 6 0.000000265 -0.000001055 -0.000001602 19 6 0.000000197 -0.000001061 -0.000000521 20 6 -0.000000310 0.000002058 0.000000316 21 6 -0.000000168 -0.000002260 0.000004133 22 6 0.000000594 -0.000002766 -0.000002128 23 6 -0.000000065 0.000000615 -0.000000124 24 6 0.000000143 -0.000000091 -0.000001288 25 6 -0.000000712 0.000000117 0.000005656 26 6 0.000000243 -0.000000946 -0.000001504 27 6 -0.000000158 0.000001701 -0.000000710 28 6 0.000000119 -0.000000107 -0.000000990 29 6 -0.000000455 0.000002616 -0.000000505 30 6 -0.000000302 0.000001701 -0.000000548 31 6 0.000000144 0.000002875 -0.000000475 32 1 0.000000452 -0.000001614 -0.000002286 33 1 0.000000040 -0.000001639 0.000001548 34 1 0.000000247 -0.000002868 0.000000993 35 1 0.000000023 0.000002237 -0.000002695 36 1 0.000000160 0.000001511 -0.000003181 37 1 0.000000410 0.000000721 -0.000004460 38 1 -0.000000420 0.000001607 0.000001935 39 1 -0.000000437 0.000002938 0.000000695 40 1 0.000000371 -0.000002179 -0.000000850 41 1 -0.000000482 0.000003345 0.000000586 42 1 0.000000020 -0.000003603 0.000003820 43 1 0.000000710 -0.000003788 -0.000002318 44 1 -0.000000871 0.000001064 0.000006633 45 1 0.000000516 -0.000002311 -0.000001930 46 1 -0.000000219 0.000002365 -0.000000587 47 1 0.000000273 -0.000000697 -0.000001342 48 1 -0.000000474 0.000004009 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001811 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 0.000000046 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 19 20 21 87 Trust test= 0.00D+00 RLast= 7.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00224 0.00258 0.00324 0.00528 Eigenvalues --- 0.00698 0.00965 0.01406 0.01444 0.01477 Eigenvalues --- 0.01751 0.01770 0.01961 0.02007 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02134 Eigenvalues --- 0.02139 0.02152 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02281 0.02406 Eigenvalues --- 0.02446 0.02638 0.02935 0.03767 0.04604 Eigenvalues --- 0.04838 0.04931 0.05347 0.05503 0.05611 Eigenvalues --- 0.05626 0.05828 0.05883 0.06572 0.07213 Eigenvalues --- 0.07978 0.08289 0.08400 0.09409 0.12519 Eigenvalues --- 0.14064 0.14822 0.15534 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16034 Eigenvalues --- 0.16050 0.16096 0.16115 0.16449 0.17207 Eigenvalues --- 0.17793 0.18891 0.19486 0.20204 0.21984 Eigenvalues --- 0.22442 0.22756 0.23006 0.23988 0.24002 Eigenvalues --- 0.24189 0.24385 0.24884 0.24976 0.25019 Eigenvalues --- 0.25111 0.25619 0.25793 0.26203 0.26442 Eigenvalues --- 0.27976 0.28380 0.28966 0.29350 0.30678 Eigenvalues --- 0.31460 0.32012 0.33267 0.34365 0.34437 Eigenvalues --- 0.34549 0.34706 0.34732 0.34862 0.35140 Eigenvalues --- 0.35391 0.35436 0.35466 0.35541 0.35634 Eigenvalues --- 0.35681 0.35709 0.35875 0.36024 0.36193 Eigenvalues --- 0.36307 0.40857 0.41263 0.41359 0.41619 Eigenvalues --- 0.42133 0.42849 0.44023 0.44450 0.45355 Eigenvalues --- 0.45709 0.46288 0.46351 0.46989 0.47130 Eigenvalues --- 0.47217 0.48205 0.48707 0.49692 0.50727 Eigenvalues --- 0.51339 0.53114 0.53755 0.55502 0.59709 Eigenvalues --- 0.62245 0.63721 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.88121139D-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: 0.49906 0.50094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 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D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.527302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764204 -1.779771 2.571949 2 9 0 -3.577698 -1.139211 1.743111 3 9 0 -7.049508 -1.127880 -1.420481 4 8 0 -0.882466 0.274172 -1.279899 5 7 0 -2.122138 2.064596 0.712169 6 7 0 1.551503 -1.020734 0.240381 7 7 0 -1.799254 2.770896 -0.407737 8 7 0 -3.447497 3.818499 0.734392 9 7 0 8.667874 0.997729 -1.656644 10 6 0 -1.573647 -0.217550 -0.146174 11 6 0 -0.893204 -1.575602 0.259531 12 6 0 -1.443069 0.809683 1.014526 13 6 0 -3.058492 -0.466914 -0.481489 14 6 0 -0.817693 -2.546677 -0.933192 15 6 0 0.479827 -1.401641 0.870038 16 6 0 -3.987531 -0.910859 0.464957 17 6 0 -3.547695 -0.259432 -1.777334 18 6 0 2.665984 -0.992356 1.062389 19 6 0 -5.327030 -1.140562 0.184213 20 6 0 -4.884645 -0.475839 -2.111456 21 6 0 -3.105047 2.705778 1.373423 22 6 0 2.426225 -1.373288 2.361548 23 6 0 -5.752026 -0.913000 -1.119055 24 6 0 3.961037 -0.571657 0.497263 25 6 0 -2.625315 3.807669 -0.347718 26 6 0 5.140671 -0.577588 1.264722 27 6 0 4.032654 -0.150442 -0.843001 28 6 0 6.350628 -0.175610 0.717244 29 6 0 5.237877 0.253505 -1.401955 30 6 0 6.408411 0.244275 -0.624120 31 6 0 7.654311 0.659617 -1.193595 32 1 0 -1.532777 -2.017337 1.027985 33 1 0 -0.384605 1.023928 1.175036 34 1 0 -1.874216 0.421613 1.936222 35 1 0 -0.168680 -2.145064 -1.712370 36 1 0 -1.810722 -2.717975 -1.355533 37 1 0 -0.414584 -3.508365 -0.604811 38 1 0 -1.072617 1.231546 -1.347320 39 1 0 -2.850933 0.073849 -2.536592 40 1 0 -6.007274 -1.482890 0.954255 41 1 0 -5.250581 -0.311717 -3.118342 42 1 0 -3.526860 2.336749 2.297452 43 1 0 3.115727 -1.435853 3.190237 44 1 0 -2.626810 4.576577 -1.107822 45 1 0 5.120138 -0.901501 2.299360 46 1 0 3.127969 -0.143575 -1.438526 47 1 0 7.252054 -0.185752 1.319876 48 1 0 5.279118 0.576774 -2.436337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466475 0.000000 3 F 8.798781 4.697010 0.000000 4 O 4.665505 4.289582 6.325971 0.000000 5 N 5.154503 3.666861 6.246525 2.951395 0.000000 6 N 2.575303 5.346115 8.760555 3.148371 4.820527 7 N 6.013187 4.803951 6.617497 2.799071 1.362829 8 N 7.242628 5.060963 6.487266 4.816534 2.198464 9 N 9.384217 12.887160 15.862222 9.585118 11.098371 10 C 3.910789 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397107 2.406580 3.868617 12 C 3.742044 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921295 4.094043 6.409832 2.842814 5.066816 15 C 1.766452 4.158682 7.874789 3.047363 4.337043 16 C 5.270048 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282397 10.028648 4.436429 5.691548 19 C 6.573659 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043816 3.891530 6.169409 4.229975 1.347027 22 C 1.723894 6.040227 10.205561 5.188612 5.935242 23 C 7.538969 3.601509 1.349255 5.014765 5.039400 24 C 3.997950 7.662035 11.190139 5.228121 6.633327 25 C 7.157707 5.454376 6.714457 4.048714 2.101155 26 C 4.723087 8.749528 12.494543 6.593844 7.748215 27 C 4.999936 8.098339 11.140160 4.952735 6.723570 28 C 6.100935 10.027592 13.602953 7.517216 8.763921 29 C 6.319800 9.462846 12.364804 6.121595 7.868887 30 C 6.794755 10.355684 13.551110 7.320371 8.824370 31 C 8.222136 11.748109 14.813808 8.545910 10.059068 32 H 2.777837 2.337566 6.100856 3.316662 4.136334 33 H 3.336444 3.898425 7.469130 2.614709 2.077559 34 H 3.494496 2.318472 6.360190 3.368789 2.063774 35 H 4.399897 4.957166 6.961728 2.559145 5.235993 36 H 4.789111 3.900807 5.475171 3.133739 5.219708 37 H 3.803863 4.596838 7.096072 3.870690 5.975622 38 H 5.272817 4.631056 6.426154 0.978400 2.457022 39 H 6.527044 4.507279 4.507537 2.343985 3.879260 40 H 6.968356 2.577450 2.617566 5.860236 5.266645 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952673 3.520252 6.183504 4.903518 2.135518 43 H 2.455652 6.854496 11.166269 6.236333 6.769726 44 H 8.089675 6.457727 7.224876 4.645754 3.142787 45 H 4.451946 8.718845 12.727479 7.086928 7.985453 46 H 4.934414 7.488664 10.224980 4.035253 6.088114 47 H 6.797116 10.879878 14.592183 8.552238 9.659650 48 H 7.142876 9.942614 12.487306 6.276467 8.179565 6 7 8 9 10 6 N 0.000000 7 N 5.101381 0.000000 8 N 6.975114 2.262440 0.000000 9 N 7.636468 10.689465 12.667123 0.000000 10 C 3.249784 3.008343 4.536121 10.423396 0.000000 11 C 2.506958 4.489791 5.987172 10.085037 1.572230 12 C 3.594049 2.448685 3.626179 10.459527 1.555469 13 C 4.698922 3.474844 4.471516 11.875767 1.542525 14 C 3.052682 5.432877 7.086054 10.151955 2.572100 15 C 1.300018 4.923107 6.533921 8.898608 2.579053 16 C 5.544674 4.370981 4.767710 12.973172 2.584762 17 C 5.536477 3.757091 4.790441 12.280683 2.561113 18 C 1.385124 6.021768 7.786305 6.883042 4.476094 19 C 6.879806 5.300483 5.331756 14.276498 3.879303 20 C 6.874013 4.792034 5.348418 13.639979 3.858983 21 C 6.070760 2.209495 1.328074 12.276010 3.633209 22 C 2.321374 6.534361 8.006428 7.792675 4.860388 23 C 7.429752 5.449906 5.579714 14.555873 4.346148 24 C 2.464449 6.721059 8.614874 5.408938 5.583200 25 C 6.411329 1.326980 1.359066 11.710900 4.165214 26 C 3.758694 7.884924 9.662476 4.843260 6.870395 27 C 2.843806 6.537187 8.613553 4.844129 5.649839 28 C 4.896247 8.738882 10.580947 3.518764 7.971285 29 C 4.232057 7.539690 9.628544 3.519037 6.942315 30 C 5.092854 8.590483 10.571639 2.595953 8.009680 31 C 6.490311 9.718280 11.702384 1.164493 9.328544 32 H 3.335614 5.005945 6.148928 10.970467 2.149315 33 H 2.966941 2.749236 4.169543 9.485067 2.168106 34 H 4.085559 3.319472 3.931722 11.152411 2.198919 35 H 2.834852 5.341114 7.231968 9.378963 2.853456 36 H 4.090492 5.570112 7.054949 11.121965 2.787629 37 H 3.281487 6.433138 8.042073 10.193247 3.518982 38 H 3.805202 1.944329 4.082389 9.748206 1.947732 39 H 5.318941 3.593343 5.007756 11.589253 2.725888 40 H 7.606466 6.136543 5.891139 15.110601 4.740156 41 H 7.619191 5.362979 5.929026 14.056124 4.728899 42 H 6.426041 3.239006 2.155235 12.889507 4.038663 43 H 3.364635 7.402648 8.758726 7.761502 5.882698 44 H 7.113778 2.106051 2.154522 11.860828 5.001757 45 H 4.121742 8.288115 9.906153 5.643003 7.159272 46 H 2.464424 5.816717 7.978493 5.660450 4.876561 47 H 5.861636 9.677426 11.439283 3.502121 8.946693 48 H 4.859214 7.683276 9.834434 3.502684 7.268850 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090409 0.000000 15 C 1.512678 2.934001 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831265 4.512454 17 C 3.595476 3.656082 1.400565 3.660188 4.953196 18 C 3.694939 4.487088 5.952249 4.305144 2.232441 19 C 4.455754 4.424706 2.458297 4.853851 5.853042 20 C 4.771023 4.823771 2.447796 4.713467 6.206768 21 C 4.946031 2.546792 3.675438 6.175820 5.474999 22 C 3.934210 4.642334 6.243916 4.770236 2.452319 23 C 5.093888 5.107535 2.803678 5.201066 6.559821 24 C 4.962668 5.601788 7.088209 5.364994 3.598146 25 C 5.687580 3.498761 4.298557 6.632344 6.185608 26 C 6.197910 6.732961 8.383781 6.649078 4.749559 27 C 5.245067 5.861381 7.107404 5.410725 4.137943 28 C 7.392062 7.861355 9.489645 7.728566 5.999400 29 C 6.610319 7.126272 8.378305 6.688101 5.526346 30 C 7.576699 8.040560 9.494651 7.752517 6.331639 31 C 8.953647 9.362727 10.795384 9.062174 7.744714 32 H 1.093025 2.828475 2.647665 2.153546 2.110593 33 H 2.802567 1.091792 3.480856 4.169102 2.593001 34 H 2.786134 1.089040 2.835016 4.261516 3.162677 35 H 2.176607 4.217886 3.561217 1.090702 2.764429 36 H 2.180662 4.265761 2.718116 1.092621 3.454347 37 H 2.170653 4.724994 4.031858 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809391 3.776298 39 H 3.791002 3.890240 2.135170 3.684035 4.987600 40 H 5.161875 5.107983 3.433495 5.623687 6.488157 41 H 5.656339 5.730208 3.432540 5.424060 7.066306 42 H 5.137680 2.884443 3.975225 6.451705 5.662739 43 H 4.967906 5.527999 7.248545 5.805893 3.511761 44 H 6.536387 4.482755 5.100534 7.351473 7.021553 45 H 6.385576 6.903234 8.649391 6.958005 4.881146 46 H 4.593902 5.274520 6.268395 4.647421 3.731602 47 H 8.330740 8.757243 10.470498 8.704659 6.895201 48 H 7.070925 7.559795 8.627076 7.013308 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680780 6.871027 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762600 1.394956 8.206831 2.430567 0.000000 21 C 3.831991 4.349216 6.861322 4.598452 5.043217 22 C 6.704264 7.352465 1.374921 8.056544 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388640 24 C 7.955867 7.851900 1.474285 9.310737 9.222834 25 C 4.978009 4.408616 7.281929 5.662791 5.154006 26 C 9.169229 9.211028 2.517350 10.538368 10.579031 27 C 8.161639 7.638491 2.491408 9.467797 9.012939 28 C 10.367342 10.208171 3.789829 11.729576 11.589782 29 C 9.484158 8.808535 3.773565 10.773885 10.173533 30 C 10.516465 10.035322 4.287112 11.844482 11.413319 31 C 11.863797 11.254793 5.718557 13.177793 12.623674 32 H 2.750838 3.875557 4.322194 3.984601 4.844308 33 H 4.150745 4.513163 3.658441 5.485828 5.770674 34 H 2.899345 4.129752 4.834905 4.175147 5.123650 35 H 4.565921 3.870087 4.130780 5.587005 5.018556 36 H 3.364275 3.039642 5.372616 4.150117 3.879123 37 H 4.545039 4.663342 4.312743 5.510097 5.607819 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672767 3.874097 2.149159 40 H 2.155457 3.874010 8.687792 1.082999 3.416582 41 H 3.846335 2.168146 8.978518 3.405832 1.083819 42 H 3.757289 4.831612 7.138602 4.449504 5.403027 43 H 7.626208 8.394160 2.219616 8.966802 9.645493 44 H 5.868318 4.968225 7.983514 6.453388 5.624233 45 H 9.290573 9.600157 2.749768 10.661815 10.942219 46 H 7.405560 6.685261 2.681126 8.666849 8.047684 47 H 11.295350 11.235333 4.663577 12.666283 12.615769 48 H 9.823509 8.890790 4.640229 11.059244 10.223288 21 22 23 24 25 21 C 0.000000 22 C 6.943352 0.000000 23 C 5.129767 8.900014 0.000000 24 C 7.838289 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714543 7.954402 0.000000 26 C 8.876045 3.033873 11.155526 1.407326 9.063166 27 C 8.001081 3.787492 9.818231 1.406719 7.761475 28 C 9.906703 4.420307 12.263359 2.432158 9.877662 29 C 9.128019 4.971498 11.055258 2.432743 8.693289 30 C 10.027715 5.233405 12.225403 2.812985 9.715060 31 C 11.249006 6.641132 13.498465 4.244445 10.784083 32 H 4.989907 4.226923 4.861214 5.705580 6.084150 33 H 3.204493 3.880106 6.150102 4.678662 3.884426 34 H 2.655013 4.679355 5.114032 6.091581 4.152818 35 H 6.455621 4.891418 5.748370 4.940915 6.582732 36 H 6.208025 5.794531 4.341398 6.430609 6.653065 37 H 7.054613 4.629042 5.957235 5.383760 7.647076 38 H 3.702239 5.725622 5.152480 5.656120 3.169619 39 H 4.720153 7.344002 3.376333 7.484910 4.333991 40 H 5.113078 8.550812 2.165304 10.020300 6.412705 41 H 5.821044 9.491547 2.147123 9.899195 5.615845 42 H 1.080712 7.014820 5.213900 8.232139 3.158055 43 H 7.691030 1.079840 9.873218 2.951862 8.542319 44 H 3.144070 8.542282 6.316847 8.513538 1.081194 45 H 9.029035 2.735620 11.396914 2.167917 9.443269 46 H 7.407858 4.055269 8.918991 2.150473 7.064168 47 H 10.753295 5.077790 13.250787 3.414148 10.783816 48 H 9.452045 5.912820 11.208960 3.415002 8.790965 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418251 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459166 1.431460 32 H 6.831093 6.161161 8.101641 7.543413 8.420618 33 H 5.753397 4.996378 6.856518 6.232715 7.070353 34 H 7.117440 6.553048 8.336105 7.858342 8.671143 35 H 6.285640 4.731334 7.230709 5.922866 7.081762 36 H 7.731032 6.403120 8.795889 7.649483 8.767214 37 H 6.553279 5.577661 7.656578 6.836477 7.786908 38 H 6.978587 5.313004 7.832438 6.386069 7.580469 39 H 8.873561 7.092413 9.763114 8.169976 9.456323 40 H 11.188952 10.286190 12.429116 11.619820 12.634224 41 H 11.280960 9.559374 12.219587 10.642989 11.935760 42 H 9.202499 8.555397 10.313767 9.738898 10.565209 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619155 8.170881 10.320298 8.979352 10.031851 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414571 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388523 3.254107 0.000000 34 H 10.032210 2.624872 1.777956 0.000000 35 H 8.326737 3.063759 4.292581 4.775867 0.000000 36 H 10.050930 2.499861 4.737027 4.549362 1.775348 37 H 9.100869 2.477810 4.869336 4.902254 1.773625 38 H 8.747000 4.050809 2.622735 3.475658 3.514521 39 H 10.606928 4.337834 4.556490 4.591402 3.577345 40 H 13.994375 4.506906 6.160137 4.655487 6.452794 41 H 13.083745 5.824365 6.625312 6.122599 5.582440 42 H 11.832953 4.954390 3.585677 2.555282 6.887866 43 H 6.648889 5.159656 4.729047 5.470125 5.943557 44 H 11.002335 7.016999 4.781237 5.205413 7.182502 45 H 4.589102 6.864602 5.939157 7.127656 6.753667 46 H 4.603572 5.596179 4.531220 6.060546 3.866374 47 H 2.682163 8.978483 7.733231 9.167201 8.252315 48 H 2.681942 8.070492 6.731992 8.385316 6.132783 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017907 4.842631 0.000000 39 H 3.204874 4.743398 2.432496 0.000000 40 H 4.946879 6.149099 6.084098 4.957010 0.000000 41 H 4.553043 6.318486 4.793074 2.499081 4.304681 42 H 6.468359 7.230128 4.530910 5.380109 4.748292 43 H 6.824791 5.582185 6.726564 8.406950 9.393135 44 H 7.344239 8.397216 3.696229 4.729289 7.238566 45 H 8.043297 6.772229 7.496557 9.374204 11.223485 46 H 5.570017 4.956468 4.420883 6.082786 9.537916 47 H 9.782835 8.574468 8.855665 10.817119 13.327641 48 H 7.892359 7.243002 6.477594 8.146208 11.963318 41 42 43 44 45 41 H 0.000000 42 H 6.270280 0.000000 43 H 10.538357 7.691135 0.000000 44 H 5.900998 4.174065 9.359453 0.000000 45 H 11.715423 9.233463 2.257621 10.081340 0.000000 46 H 8.546939 8.024731 4.805786 7.450281 4.302904 47 H 13.267612 11.113220 4.708524 11.232339 2.452907 48 H 10.589103 10.151429 6.355254 8.959189 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690349 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2345638068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003353 -0.000002389 2 9 0.000000424 -0.000002838 -0.000000870 3 9 -0.000000097 0.000000829 -0.000000190 4 8 -0.000000277 0.000001531 0.000000552 5 7 -0.000000333 -0.000001350 0.000003312 6 7 0.000000182 -0.000000126 -0.000001543 7 7 -0.000000356 -0.000000009 0.000004099 8 7 -0.000000358 -0.000001510 0.000005677 9 7 -0.000000424 0.000003494 0.000000016 10 6 0.000000099 -0.000000052 0.000000211 11 6 0.000000114 -0.000000384 -0.000001839 12 6 -0.000000020 -0.000001380 0.000001399 13 6 -0.000000095 0.000000158 -0.000000056 14 6 0.000000243 0.000000998 -0.000003203 15 6 0.000000422 -0.000001084 -0.000001773 16 6 0.000000143 -0.000001287 -0.000000279 17 6 -0.000000274 0.000001814 0.000000349 18 6 0.000000139 -0.000001086 -0.000001512 19 6 0.000000266 -0.000001024 -0.000000471 20 6 -0.000000351 0.000002039 0.000000322 21 6 0.000000040 -0.000002350 0.000004127 22 6 0.000000545 -0.000002825 -0.000002031 23 6 -0.000000020 0.000000636 -0.000000186 24 6 0.000000131 -0.000000110 -0.000001313 25 6 -0.000000919 0.000000303 0.000005797 26 6 0.000000522 -0.000000910 -0.000001441 27 6 -0.000000054 0.000001785 -0.000001017 28 6 0.000000171 0.000000033 -0.000001358 29 6 -0.000000029 0.000002613 -0.000000255 30 6 -0.000000191 0.000001774 -0.000000649 31 6 -0.000000586 0.000002580 -0.000000176 32 1 0.000000464 -0.000001617 -0.000002295 33 1 0.000000025 -0.000001636 0.000001573 34 1 0.000000251 -0.000002890 0.000000964 35 1 0.000000026 0.000002252 -0.000002680 36 1 0.000000170 0.000001520 -0.000003161 37 1 0.000000397 0.000000740 -0.000004449 38 1 -0.000000399 0.000001604 0.000001940 39 1 -0.000000408 0.000002922 0.000000717 40 1 0.000000362 -0.000002170 -0.000000848 41 1 -0.000000497 0.000003344 0.000000582 42 1 0.000000001 -0.000003581 0.000003818 43 1 0.000000736 -0.000003778 -0.000002324 44 1 -0.000000840 0.000001053 0.000006592 45 1 0.000000500 -0.000002313 -0.000001892 46 1 -0.000000253 0.000002347 -0.000000557 47 1 0.000000187 -0.000000697 -0.000001338 48 1 -0.000000533 0.000003990 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000051 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 19 20 21 88 DE= -4.82D-11 DEPred=-8.53D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00240 0.00291 0.00343 0.00539 Eigenvalues --- 0.00697 0.00965 0.01411 0.01438 0.01477 Eigenvalues --- 0.01745 0.01771 0.01940 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02123 0.02133 Eigenvalues --- 0.02141 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02409 Eigenvalues --- 0.02446 0.02671 0.02939 0.03763 0.04625 Eigenvalues --- 0.04807 0.04922 0.05339 0.05505 0.05598 Eigenvalues --- 0.05624 0.05838 0.05898 0.06569 0.07220 Eigenvalues --- 0.07941 0.08276 0.08397 0.09410 0.12600 Eigenvalues --- 0.13997 0.14923 0.15544 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16034 Eigenvalues --- 0.16049 0.16100 0.16115 0.16440 0.17165 Eigenvalues --- 0.17779 0.18903 0.19576 0.20200 0.21981 Eigenvalues --- 0.22443 0.22758 0.23045 0.23997 0.24019 Eigenvalues --- 0.24220 0.24391 0.24886 0.24965 0.25023 Eigenvalues --- 0.25106 0.25625 0.25789 0.26207 0.26443 Eigenvalues --- 0.28057 0.28342 0.28921 0.29367 0.30649 Eigenvalues --- 0.31415 0.31986 0.33027 0.34384 0.34441 Eigenvalues --- 0.34547 0.34691 0.34739 0.34850 0.35169 Eigenvalues --- 0.35388 0.35435 0.35469 0.35541 0.35632 Eigenvalues --- 0.35673 0.35703 0.35863 0.36014 0.36170 Eigenvalues --- 0.36250 0.40863 0.41223 0.41355 0.41775 Eigenvalues --- 0.42186 0.42846 0.44037 0.44315 0.45275 Eigenvalues --- 0.45715 0.46290 0.46361 0.46967 0.47132 Eigenvalues --- 0.47208 0.48228 0.48671 0.49714 0.50850 Eigenvalues --- 0.51334 0.53039 0.53735 0.55531 0.59642 Eigenvalues --- 0.62206 0.63625 1.25759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.77548151D-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= 4.93826697D-04 Skip linear search -- no minimum in search direction. 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 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 0.00000 0.00000 0.00000 0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 0.00000 0.00000 -0.72172 D7 1.40255 0.00000 0.00000 0.00000 0.00000 1.40255 D8 3.12278 0.00000 0.00000 0.00001 0.00001 3.12279 D9 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 0.00000 0.00000 0.00000 0.00000 -0.98755 D11 1.10363 0.00000 0.00000 0.00000 0.00000 1.10363 D12 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D13 2.13349 0.00000 0.00000 0.00001 0.00001 2.13350 D14 -2.05851 0.00000 0.00000 0.00001 0.00001 -2.05850 D15 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296 D16 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D17 -3.13812 0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12537 -0.00000 0.00000 -0.00001 -0.00001 -3.12538 D19 0.02225 -0.00000 0.00000 -0.00001 -0.00001 0.02224 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 -0.00000 -0.00000 -3.11144 D22 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D26 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92762 0.00000 0.00000 0.00001 0.00001 -0.92761 D31 1.24894 0.00000 0.00000 0.00001 0.00001 1.24895 D32 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98726 D33 -2.99529 0.00000 0.00000 0.00001 0.00001 -2.99528 D34 -0.81873 0.00000 0.00000 0.00001 0.00001 -0.81872 D35 1.22826 0.00000 0.00000 0.00001 0.00001 1.22826 D36 1.16667 0.00000 0.00000 0.00001 0.00001 1.16667 D37 -2.93996 0.00000 0.00000 0.00001 0.00001 -2.93995 D38 -0.89298 0.00000 0.00000 0.00001 0.00001 -0.89297 D39 1.14740 -0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 0.00000 0.00000 -0.00000 -0.00000 -0.93904 D41 -3.03922 0.00000 0.00000 -0.00000 -0.00000 -3.03923 D42 -3.08887 -0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 -0.00000 -0.99231 D45 -0.97829 -0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 0.00000 0.00000 -0.00000 -0.00000 1.11827 D48 -3.10262 0.00000 0.00000 0.00000 0.00000 -3.10262 D49 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 0.00000 0.00000 0.00000 0.00000 1.12337 D51 -2.01385 0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 0.00000 0.00000 0.00000 0.00000 -0.99257 D53 2.15339 0.00000 0.00000 0.00000 0.00000 2.15339 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08208 0.00000 0.00000 0.00000 0.00000 -1.08207 D58 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D59 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D60 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D61 1.05671 0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96116 0.00000 0.00000 0.00002 0.00002 1.96118 D64 -1.22127 0.00000 0.00000 0.00002 0.00002 -1.22125 D65 -2.13086 0.00000 0.00000 0.00002 0.00002 -2.13084 D66 0.96990 0.00000 0.00000 0.00002 0.00002 0.96992 D67 -0.07570 0.00000 0.00000 0.00002 0.00002 -0.07568 D68 3.02506 0.00000 0.00000 0.00002 0.00002 3.02508 D69 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D89 -3.09231 -0.00000 0.00000 0.00000 0.00000 -3.09231 D90 0.04981 -0.00000 0.00000 0.00000 0.00000 0.04981 D91 0.05065 -0.00000 0.00000 0.00001 0.00001 0.05065 D92 -3.09042 0.00000 0.00000 0.00001 0.00001 -3.09041 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D105 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000029 0.000004 NO Predicted change in Energy=-7.186134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779816 2.571938 2 9 0 -3.577693 -1.139195 1.743121 3 9 0 -7.049522 -1.127857 -1.420449 4 8 0 -0.882468 0.274145 -1.279917 5 7 0 -2.122112 2.064592 0.712148 6 7 0 1.551497 -1.020744 0.240381 7 7 0 -1.799231 2.770881 -0.407767 8 7 0 -3.447447 3.818514 0.734374 9 7 0 8.667852 0.997801 -1.656616 10 6 0 -1.573645 -0.217564 -0.146184 11 6 0 -0.893210 -1.575618 0.259527 12 6 0 -1.443053 0.809676 1.014509 13 6 0 -3.058495 -0.466919 -0.481488 14 6 0 -0.817704 -2.546698 -0.933193 15 6 0 0.479822 -1.401663 0.870033 16 6 0 -3.987531 -0.910850 0.464967 17 6 0 -3.547704 -0.259443 -1.777331 18 6 0 2.665978 -0.992374 1.062388 19 6 0 -5.327034 -1.140542 0.184233 20 6 0 -4.884657 -0.475841 -2.111443 21 6 0 -3.105005 2.705793 1.373409 22 6 0 2.426221 -1.373326 2.361541 23 6 0 -5.752036 -0.912987 -1.119034 24 6 0 3.961028 -0.571659 0.497267 25 6 0 -2.625278 3.807665 -0.347745 26 6 0 5.140665 -0.577599 1.264723 27 6 0 4.032640 -0.150417 -0.842989 28 6 0 6.350618 -0.175603 0.717251 29 6 0 5.237860 0.253549 -1.401936 30 6 0 6.408396 0.244309 -0.624104 31 6 0 7.654291 0.659671 -1.193573 32 1 0 -1.532785 -2.017347 1.027982 33 1 0 -0.384586 1.023914 1.175012 34 1 0 -1.874198 0.421615 1.936209 35 1 0 -0.168686 -2.145090 -1.712372 36 1 0 -1.810733 -2.717990 -1.355536 37 1 0 -0.414601 -3.508386 -0.604808 38 1 0 -1.072611 1.231520 -1.347342 39 1 0 -2.850943 0.073826 -2.536595 40 1 0 -6.007277 -1.482858 0.954283 41 1 0 -5.250599 -0.311724 -3.118328 42 1 0 -3.526813 2.336776 2.297445 43 1 0 3.115725 -1.435900 3.190229 44 1 0 -2.626771 4.576568 -1.107855 45 1 0 5.120135 -0.901533 2.299355 46 1 0 3.127954 -0.143542 -1.438512 47 1 0 7.252045 -0.185753 1.319881 48 1 0 5.279096 0.576839 -2.436312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665519 4.289583 6.325971 0.000000 5 N 5.154523 3.666861 6.246525 2.951396 0.000000 6 N 2.575303 5.346105 8.760556 3.148369 4.820505 7 N 6.013208 4.803950 6.617495 2.799069 1.362829 8 N 7.242646 5.060969 6.487279 4.816537 2.198464 9 N 9.384216 12.887138 15.862220 9.585103 11.098306 10 C 3.910799 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742062 2.980882 6.412141 2.421867 1.458547 13 C 5.065582 2.381261 4.152925 2.433466 2.951293 14 C 3.921285 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158678 7.874789 3.047368 4.337040 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310326 3.628835 3.625498 2.763262 3.692012 18 C 2.552560 6.282386 10.028647 4.436433 5.691531 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155891 4.696608 21 C 6.043833 3.891536 6.169419 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188623 5.935244 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662021 11.190138 5.228119 6.633294 25 C 7.157728 5.454378 6.714463 4.048715 2.101155 26 C 4.723089 8.749515 12.494542 6.593845 7.748190 27 C 4.999936 8.098321 11.140160 4.952721 6.723517 28 C 6.100935 10.027576 13.602952 7.517213 8.763884 29 C 6.319800 9.462827 12.364804 6.121579 7.868826 30 C 6.794755 10.355665 13.551109 7.320361 8.824317 31 C 8.222136 11.748087 14.813806 8.545897 10.059008 32 H 2.777836 2.337567 6.100851 3.316661 4.136337 33 H 3.336468 3.898424 7.469130 2.614711 2.077559 34 H 3.494510 2.318470 6.360188 3.368789 2.063774 35 H 4.399888 4.957175 6.961744 2.559141 5.235990 36 H 4.789103 3.900822 5.475184 3.133730 5.219709 37 H 3.803847 4.596845 7.096080 3.870687 5.975622 38 H 5.272835 4.631056 6.426155 0.978400 2.457022 39 H 6.527050 4.507278 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409058 5.207399 2.604801 4.775308 5.486971 42 H 5.952687 3.520261 6.183518 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236346 6.769732 44 H 8.089697 6.457729 7.224881 4.645754 3.142787 45 H 4.451948 8.718835 12.727479 7.086936 7.985442 46 H 4.934413 7.488645 10.224980 4.035233 6.088053 47 H 6.797117 10.879862 14.592182 8.552237 9.659618 48 H 7.142876 9.942593 12.487305 6.276445 8.179492 6 7 8 9 10 6 N 0.000000 7 N 5.101362 0.000000 8 N 6.975090 2.262440 0.000000 9 N 7.636467 10.689399 12.667032 0.000000 10 C 3.249776 3.008341 4.536125 10.423376 0.000000 11 C 2.506958 4.489789 5.987175 10.085037 1.572229 12 C 3.594028 2.448684 3.626179 10.459479 1.555469 13 C 4.698918 3.474843 4.471526 11.875754 1.542525 14 C 3.052691 5.432873 7.086060 10.151973 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544668 4.370980 4.767719 12.973156 2.584762 17 C 5.536478 3.757091 4.790453 12.280677 2.561114 18 C 1.385124 6.021755 7.786283 6.883042 4.476090 19 C 6.879803 5.300480 5.331767 14.276486 3.879303 20 C 6.874014 4.792032 5.348433 13.639978 3.858984 21 C 6.070736 2.209495 1.328074 12.275929 3.633213 22 C 2.321374 6.534368 8.006426 7.792675 4.860391 23 C 7.429752 5.449904 5.579727 14.555867 4.346148 24 C 2.464449 6.721030 8.614832 5.408938 5.583191 25 C 6.411308 1.326980 1.359066 11.710818 4.165216 26 C 3.758694 7.884903 9.662439 4.843259 6.870389 27 C 2.843806 6.537134 8.613488 4.844128 5.649821 28 C 4.896247 8.738849 10.580895 3.518763 7.971275 29 C 4.232056 7.539627 9.628465 3.519036 6.942295 30 C 5.092854 8.590431 10.571567 2.595953 8.009664 31 C 6.490310 9.718219 11.702301 1.164493 9.328525 32 H 3.335615 5.005946 6.148935 10.970468 2.149315 33 H 2.966914 2.749237 4.169540 9.485011 2.168106 34 H 4.085537 3.319472 3.931722 11.152363 2.198918 35 H 2.834859 5.341109 7.231971 9.378980 2.853456 36 H 4.090499 5.570108 7.054958 11.121982 2.787628 37 H 3.281501 6.433135 8.042078 10.193281 3.518982 38 H 3.805194 1.944327 4.082391 9.748174 1.947732 39 H 5.318943 3.593343 5.007768 11.589250 2.725888 40 H 7.606462 6.136540 5.891149 15.110588 4.740157 41 H 7.619195 5.362978 5.929042 14.056127 4.728900 42 H 6.426016 3.239006 2.155235 12.889426 4.038668 43 H 3.364635 7.402660 8.758728 7.761502 5.882702 44 H 7.113758 2.106051 2.154522 11.860742 5.001758 45 H 4.121743 8.288110 9.906133 5.643002 7.159272 46 H 2.464423 5.816653 7.978422 5.660450 4.876538 47 H 5.861636 9.677399 11.439234 3.502119 8.946684 48 H 4.859214 7.683198 9.834341 3.502684 7.268826 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539896 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171585 3.120348 1.398557 3.831274 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487072 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642336 6.243917 4.770233 2.452319 23 C 5.093889 5.107535 2.803678 5.201076 6.559821 24 C 4.962668 5.601760 7.088203 5.365004 3.598146 25 C 5.687581 3.498761 4.298562 6.632345 6.185606 26 C 6.197911 6.732940 8.383777 6.649086 4.749559 27 C 5.245067 5.861339 7.107394 5.410742 4.137943 28 C 7.392063 7.861326 9.489639 7.728576 5.999401 29 C 6.610319 7.126225 8.378293 6.688120 5.526345 30 C 7.576700 8.040519 9.494640 7.752533 6.331639 31 C 8.953647 9.362682 10.795372 9.062191 7.744713 32 H 1.093025 2.828479 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592997 34 H 2.786133 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724994 4.031861 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809387 3.776302 39 H 3.791000 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623699 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975236 6.451714 5.662734 43 H 4.967907 5.528004 7.248546 5.805889 3.511761 44 H 6.536387 4.482755 5.100538 7.351472 7.021553 45 H 6.385578 6.903224 8.649391 6.958007 4.881147 46 H 4.593902 5.274471 6.268382 4.647442 3.731601 47 H 8.330741 8.757217 10.470492 8.704668 6.895201 48 H 7.070925 7.559740 8.627062 7.013332 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349226 6.861298 4.598462 5.043229 22 C 6.704260 7.352468 1.374921 8.056539 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955859 7.851900 1.474286 9.310731 9.222836 25 C 4.978014 4.408623 7.281912 5.662795 5.154014 26 C 9.169222 9.211030 2.517350 10.538362 10.579033 27 C 8.161627 7.638488 2.491409 9.467789 9.012939 28 C 10.367332 10.208171 3.789830 11.729568 11.589783 29 C 9.484144 8.808531 3.773565 10.773876 10.173533 30 C 10.516452 10.035319 4.287112 11.844473 11.413319 31 C 11.863782 11.254788 5.718557 13.177782 12.623673 32 H 2.750836 3.875552 4.322194 3.984598 4.844303 33 H 4.150745 4.513164 3.658421 5.485827 5.770675 34 H 2.899343 4.129751 4.834886 4.175144 5.123649 35 H 4.565932 3.870096 4.130783 5.587019 5.018569 36 H 3.364288 3.039643 5.372620 4.150133 3.879129 37 H 4.545046 4.663344 4.312752 5.510106 5.607823 38 H 4.046106 2.921292 4.972882 5.106125 4.246249 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757301 4.831624 7.138576 4.449517 5.403041 43 H 7.626204 8.394164 2.219616 8.966796 9.645494 44 H 5.868321 4.968231 7.983499 6.453392 5.624240 45 H 9.290568 9.600161 2.749769 10.661811 10.942222 46 H 7.405547 6.685256 2.681126 8.666841 8.047683 47 H 11.295340 11.235334 4.663577 12.666276 12.615771 48 H 9.823494 8.890784 4.640229 11.059234 10.223286 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129778 8.900012 0.000000 24 C 7.838248 2.544370 9.852540 0.000000 25 C 2.099198 7.726613 5.714549 7.954367 0.000000 26 C 8.876009 3.033874 11.155524 1.407326 9.063137 27 C 8.001020 3.787493 9.818228 1.406719 7.761414 28 C 9.906654 4.420308 12.263357 2.432158 9.877619 29 C 9.127948 4.971499 11.055255 2.432744 8.693215 30 C 10.027649 5.233406 12.225400 2.812985 9.714995 31 C 11.248932 6.641132 13.498460 4.244445 10.784008 32 H 4.989914 4.226923 4.861210 5.705581 6.084154 33 H 3.204490 3.880110 6.150101 4.678628 3.884425 34 H 2.655014 4.679351 5.114030 6.091552 4.152819 35 H 6.455624 4.891414 5.748385 4.940924 6.582731 36 H 6.208035 5.794529 4.341410 6.430617 6.653067 37 H 7.054618 4.629037 5.957242 5.383778 7.647077 38 H 3.702241 5.725633 5.152481 5.656108 3.169620 39 H 4.720162 7.344008 3.376333 7.484913 4.333999 40 H 5.113086 8.550805 2.165304 10.020292 6.412709 41 H 5.821055 9.491551 2.147122 9.899200 5.615854 42 H 1.080712 7.014812 5.213915 8.232096 3.158055 43 H 7.691029 1.079840 9.873215 2.951863 8.542327 44 H 3.144070 8.542288 6.316853 8.513504 1.081194 45 H 9.029015 2.735622 11.396913 2.167918 9.443257 46 H 7.407792 4.055268 8.918988 2.150473 7.064098 47 H 10.753249 5.077791 13.250785 3.414148 10.783778 48 H 9.451961 5.912820 11.208956 3.415002 8.790875 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161162 8.101643 7.543415 8.420619 33 H 5.753372 4.996325 6.856484 6.232658 7.070305 34 H 7.117417 6.553006 8.336074 7.858297 8.671101 35 H 6.285645 4.731352 7.230718 5.922886 7.081777 36 H 7.731038 6.403135 8.795898 7.649500 8.767228 37 H 6.553293 5.577692 7.656597 6.836511 7.786937 38 H 6.978581 5.312976 7.832425 6.386036 7.580444 39 H 8.873566 7.092411 9.763117 8.169974 9.456322 40 H 11.188944 10.286181 12.429106 11.619810 12.634213 41 H 11.280966 9.559378 12.219592 10.642993 11.935765 42 H 9.202460 8.555336 10.313715 9.738827 10.565143 43 H 2.923120 4.331287 4.262452 5.333449 5.311677 44 H 9.619128 8.170819 10.320254 8.979275 10.031785 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388470 3.254112 0.000000 34 H 10.032164 2.624876 1.777956 0.000000 35 H 8.326753 3.063759 4.292573 4.775865 0.000000 36 H 10.050946 2.499862 4.737025 4.549366 1.775348 37 H 9.100900 2.477809 4.869333 4.902255 1.773625 38 H 8.746970 4.050810 2.622737 3.475657 3.514517 39 H 10.606925 4.337828 4.556491 4.591401 3.577350 40 H 13.994362 4.506904 6.160136 4.655485 6.452808 41 H 13.083749 5.824360 6.625313 6.122599 5.582453 42 H 11.832877 4.954399 3.585673 2.555283 6.887871 43 H 6.648889 5.159656 4.729055 5.470124 5.943552 44 H 11.002257 7.017002 4.781237 5.205413 7.182500 45 H 4.589102 6.864604 5.939146 7.127643 6.753667 46 H 4.603572 5.596180 4.531159 6.060501 3.866398 47 H 2.682162 8.978484 7.733202 9.167173 8.252321 48 H 2.681942 8.070493 6.731927 8.385264 6.132808 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842628 0.000000 39 H 3.204867 4.743396 2.432497 0.000000 40 H 4.946897 6.149109 6.084098 4.957009 0.000000 41 H 4.553046 6.318489 4.793076 2.499082 4.304681 42 H 6.468373 7.230135 4.530912 5.380120 4.748304 43 H 6.824787 5.582178 6.726577 8.406956 9.393127 44 H 7.344238 8.397216 3.696229 4.729295 7.238569 45 H 8.043300 6.772234 7.496561 9.374211 11.223478 46 H 5.570036 4.956505 4.420844 6.082783 9.537908 47 H 9.782843 8.574485 8.855656 10.817123 13.327631 48 H 7.892380 7.243043 6.477550 8.146202 11.963307 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691129 0.000000 44 H 5.901006 4.174065 9.359463 0.000000 45 H 11.715429 9.233437 2.257623 10.081330 0.000000 46 H 8.546942 8.024667 4.805786 7.450210 4.302904 47 H 13.267617 11.113171 4.708525 11.232301 2.452907 48 H 10.589106 10.151348 6.355254 8.959094 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690343 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2351495355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2821 2595. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000594 -0.000003336 -0.000002405 2 9 0.000000472 -0.000002881 -0.000000717 3 9 -0.000000074 0.000000820 -0.000000204 4 8 -0.000000260 0.000001536 0.000000696 5 7 -0.000000184 -0.000001186 0.000003131 6 7 0.000000171 -0.000000139 -0.000001416 7 7 -0.000000485 0.000000472 0.000004011 8 7 -0.000000439 -0.000001593 0.000005796 9 7 -0.000000392 0.000003459 -0.000000023 10 6 -0.000000067 -0.000000077 0.000000013 11 6 0.000000398 -0.000000584 -0.000001800 12 6 0.000000114 -0.000001733 0.000001440 13 6 0.000000029 0.000000187 0.000000021 14 6 0.000000184 0.000001164 -0.000003065 15 6 0.000000239 -0.000001056 -0.000001793 16 6 0.000000215 -0.000001172 -0.000000553 17 6 -0.000000228 0.000001823 0.000000423 18 6 0.000000480 -0.000000993 -0.000001773 19 6 0.000000154 -0.000001065 -0.000000517 20 6 -0.000000278 0.000002068 0.000000297 21 6 -0.000000391 -0.000002209 0.000004384 22 6 0.000000617 -0.000002721 -0.000002141 23 6 -0.000000081 0.000000595 -0.000000077 24 6 0.000000202 -0.000000070 -0.000001288 25 6 -0.000000515 -0.000000101 0.000005548 26 6 0.000000117 -0.000000935 -0.000001568 27 6 -0.000000177 0.000001624 -0.000000559 28 6 0.000000084 -0.000000048 -0.000001101 29 6 -0.000000409 0.000002607 -0.000000459 30 6 -0.000000057 0.000001757 -0.000000619 31 6 -0.000000289 0.000002723 -0.000000271 32 1 0.000000480 -0.000001607 -0.000002301 33 1 0.000000035 -0.000001628 0.000001536 34 1 0.000000229 -0.000002857 0.000001022 35 1 0.000000011 0.000002212 -0.000002693 36 1 0.000000164 0.000001507 -0.000003198 37 1 0.000000407 0.000000712 -0.000004476 38 1 -0.000000456 0.000001643 0.000001944 39 1 -0.000000467 0.000002934 0.000000689 40 1 0.000000370 -0.000002180 -0.000000844 41 1 -0.000000478 0.000003345 0.000000583 42 1 0.000000033 -0.000003598 0.000003806 43 1 0.000000761 -0.000003797 -0.000002270 44 1 -0.000000880 0.000001054 0.000006665 45 1 0.000000489 -0.000002313 -0.000001932 46 1 -0.000000212 0.000002346 -0.000000606 47 1 0.000000261 -0.000000695 -0.000001313 48 1 -0.000000491 0.000003984 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000043 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 19 20 21 89 DE= 1.77D-11 DEPred=-7.19D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00237 0.00277 0.00324 0.00534 Eigenvalues --- 0.00697 0.00965 0.01411 0.01432 0.01475 Eigenvalues --- 0.01752 0.01771 0.01954 0.02007 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02133 Eigenvalues --- 0.02141 0.02151 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02406 Eigenvalues --- 0.02446 0.02663 0.02934 0.03768 0.04688 Eigenvalues --- 0.04826 0.04942 0.05355 0.05505 0.05623 Eigenvalues --- 0.05630 0.05837 0.05873 0.06571 0.07233 Eigenvalues --- 0.07976 0.08274 0.08397 0.09411 0.12548 Eigenvalues --- 0.13992 0.14880 0.15604 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16012 0.16035 Eigenvalues --- 0.16054 0.16097 0.16116 0.16450 0.17150 Eigenvalues --- 0.17771 0.18910 0.19548 0.20221 0.21992 Eigenvalues --- 0.22445 0.22753 0.23056 0.24000 0.24030 Eigenvalues --- 0.24209 0.24385 0.24888 0.24965 0.25018 Eigenvalues --- 0.25113 0.25619 0.25787 0.26213 0.26461 Eigenvalues --- 0.28056 0.28344 0.28975 0.29366 0.30717 Eigenvalues --- 0.31602 0.32023 0.33126 0.34380 0.34438 Eigenvalues --- 0.34549 0.34696 0.34741 0.34869 0.35151 Eigenvalues --- 0.35391 0.35436 0.35468 0.35541 0.35635 Eigenvalues --- 0.35674 0.35714 0.35865 0.36036 0.36185 Eigenvalues --- 0.36260 0.40845 0.41344 0.41364 0.41678 Eigenvalues --- 0.42142 0.42850 0.44039 0.44445 0.45293 Eigenvalues --- 0.45702 0.46291 0.46374 0.46954 0.47130 Eigenvalues --- 0.47208 0.48225 0.48729 0.49698 0.50873 Eigenvalues --- 0.51334 0.53146 0.53744 0.55531 0.59709 Eigenvalues --- 0.62232 0.63639 1.25764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.88100512D-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: 0.18284 0.81716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 -0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 -0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 0.00000 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-3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.536131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779811 2.571938 2 9 0 -3.577693 -1.139200 1.743118 3 9 0 -7.049520 -1.127859 -1.420455 4 8 0 -0.882469 0.274152 -1.279913 5 7 0 -2.122117 2.064592 0.712154 6 7 0 1.551498 -1.020742 0.240380 7 7 0 -1.799237 2.770884 -0.407758 8 7 0 -3.447455 3.818511 0.734384 9 7 0 8.667857 0.997785 -1.656621 10 6 0 -1.573646 -0.217561 -0.146183 11 6 0 -0.893209 -1.575615 0.259525 12 6 0 -1.443056 0.809676 1.014513 13 6 0 -3.058494 -0.466918 -0.481489 14 6 0 -0.817701 -2.546692 -0.933197 15 6 0 0.479823 -1.401660 0.870032 16 6 0 -3.987531 -0.910852 0.464964 17 6 0 -3.547703 -0.259439 -1.777331 18 6 0 2.665979 -0.992372 1.062387 19 6 0 -5.327033 -1.140547 0.184229 20 6 0 -4.884656 -0.475838 -2.111445 21 6 0 -3.105011 2.705790 1.373417 22 6 0 2.426222 -1.373321 2.361541 23 6 0 -5.752035 -0.912988 -1.119038 24 6 0 3.961030 -0.571659 0.497266 25 6 0 -2.625285 3.807667 -0.347734 26 6 0 5.140663 -0.577582 1.264728 27 6 0 4.032646 -0.150436 -0.842996 28 6 0 6.350617 -0.175590 0.717255 29 6 0 5.237867 0.253525 -1.401945 30 6 0 6.408399 0.244301 -0.624107 31 6 0 7.654296 0.659660 -1.193577 32 1 0 -1.532784 -2.017346 1.027979 33 1 0 -0.384590 1.023915 1.175017 34 1 0 -1.874202 0.421612 1.936212 35 1 0 -0.168685 -2.145083 -1.712374 36 1 0 -1.810730 -2.717985 -1.355539 37 1 0 -0.414598 -3.508381 -0.604814 38 1 0 -1.072614 1.231527 -1.347337 39 1 0 -2.850942 0.073834 -2.536594 40 1 0 -6.007276 -1.482866 0.954276 41 1 0 -5.250597 -0.311718 -3.118330 42 1 0 -3.526819 2.336770 2.297452 43 1 0 3.115725 -1.435895 3.190229 44 1 0 -2.626779 4.576571 -1.107843 45 1 0 5.120130 -0.901499 2.299364 46 1 0 3.127963 -0.143574 -1.438523 47 1 0 7.252041 -0.185726 1.319888 48 1 0 5.279107 0.576799 -2.436325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665516 4.289583 6.325971 0.000000 5 N 5.154519 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760557 3.148370 4.820509 7 N 6.013205 4.803950 6.617494 2.799069 1.362829 8 N 7.242642 5.060969 6.487279 4.816537 2.198464 9 N 9.384216 12.887142 15.862221 9.585107 11.098320 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742059 2.980882 6.412141 2.421866 1.458547 13 C 5.065581 2.381261 4.152925 2.433466 2.951293 14 C 3.921287 4.094050 6.409842 2.842810 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270047 1.361538 3.602454 3.753698 3.520531 17 C 6.310325 3.628835 3.625498 2.763262 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691533 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043829 3.891536 6.169419 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188621 5.935243 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662023 11.190139 5.228120 6.633300 25 C 7.157724 5.454378 6.714462 4.048715 2.101155 26 C 4.723088 8.749515 12.494541 6.593843 7.748187 27 C 4.999936 8.098327 11.140162 4.952729 6.723537 28 C 6.100935 10.027576 13.602952 7.517212 8.763885 29 C 6.319800 9.462833 12.364806 6.121586 7.868846 30 C 6.794755 10.355669 13.551110 7.320364 8.824328 31 C 8.222136 11.748092 14.813807 8.545901 10.059021 32 H 2.777836 2.337567 6.100852 3.316661 4.136337 33 H 3.336463 3.898425 7.469130 2.614711 2.077559 34 H 3.494507 2.318470 6.360188 3.368789 2.063774 35 H 4.399890 4.957173 6.961742 2.559142 5.235991 36 H 4.789105 3.900820 5.475183 3.133731 5.219709 37 H 3.803850 4.596844 7.096079 3.870688 5.975622 38 H 5.272832 4.631056 6.426154 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952683 3.520262 6.183519 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236344 6.769731 44 H 8.089693 6.457729 7.224880 4.645755 3.142787 45 H 4.451948 8.718833 12.727477 7.086930 7.985429 46 H 4.934413 7.488654 10.224984 4.035246 6.088083 47 H 6.797117 10.879861 14.592181 8.552234 9.659613 48 H 7.142876 9.942601 12.487309 6.276455 8.179521 6 7 8 9 10 6 N 0.000000 7 N 5.101366 0.000000 8 N 6.975094 2.262440 0.000000 9 N 7.636467 10.689415 12.667051 0.000000 10 C 3.249778 3.008341 4.536125 10.423381 0.000000 11 C 2.506958 4.489789 5.987175 10.085037 1.572229 12 C 3.594032 2.448685 3.626179 10.459489 1.555469 13 C 4.698920 3.474842 4.471525 11.875757 1.542525 14 C 3.052689 5.432874 7.086060 10.151969 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544669 4.370979 4.767719 12.973160 2.584762 17 C 5.536478 3.757089 4.790453 12.280680 2.561114 18 C 1.385124 6.021758 7.786286 6.883042 4.476091 19 C 6.879804 5.300480 5.331767 14.276489 3.879303 20 C 6.874015 4.792031 5.348432 13.639979 3.858983 21 C 6.070740 2.209495 1.328074 12.275945 3.633213 22 C 2.321374 6.534367 8.006425 7.792675 4.860391 23 C 7.429752 5.449903 5.579727 14.555869 4.346148 24 C 2.464449 6.721037 8.614839 5.408938 5.583193 25 C 6.411313 1.326980 1.359066 11.710836 4.165216 26 C 3.758694 7.884900 9.662436 4.843259 6.870387 27 C 2.843805 6.537155 8.613511 4.844128 5.649828 28 C 4.896247 8.738849 10.580895 3.518763 7.971275 29 C 4.232056 7.539650 9.628491 3.519036 6.942302 30 C 5.092854 8.590443 10.571581 2.595953 8.009667 31 C 6.490310 9.718234 11.702318 1.164493 9.328529 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966919 2.749237 4.169540 9.485023 2.168106 34 H 4.085542 3.319472 3.931722 11.152373 2.198918 35 H 2.834858 5.341110 7.231972 9.378976 2.853456 36 H 4.090497 5.570108 7.054957 11.121978 2.787628 37 H 3.281499 6.433135 8.042078 10.193274 3.518982 38 H 3.805197 1.944328 4.082391 9.748183 1.947732 39 H 5.318943 3.593342 5.007767 11.589252 2.725888 40 H 7.606463 6.136540 5.891149 15.110591 4.740157 41 H 7.619195 5.362977 5.929041 14.056128 4.728900 42 H 6.426020 3.239006 2.155235 12.889441 4.038668 43 H 3.364635 7.402658 8.758726 7.761502 5.882702 44 H 7.113763 2.106051 2.154522 11.860762 5.001758 45 H 4.121744 8.288097 9.906117 5.643002 7.159267 46 H 2.464423 5.816686 7.978456 5.660450 4.876550 47 H 5.861637 9.677393 11.439228 3.502119 8.946682 48 H 4.859213 7.683231 9.834377 3.502684 7.268836 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487074 5.952247 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474995 22 C 3.934210 4.642335 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601766 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298562 6.632345 6.185607 26 C 6.197911 6.732938 8.383776 6.649088 4.749560 27 C 5.245067 5.861354 7.107399 5.410734 4.137943 28 C 7.392063 7.861327 9.489638 7.728577 5.999401 29 C 6.610319 7.126240 8.378298 6.688112 5.526345 30 C 7.576700 8.040527 9.494643 7.752529 6.331639 31 C 8.953647 9.362691 10.795375 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217883 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809387 3.776302 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137685 2.884443 3.975236 6.451714 5.662734 43 H 4.967907 5.528003 7.248546 5.805890 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385579 6.903215 8.649387 6.958014 4.881148 46 H 4.593901 5.274494 6.268390 4.647429 3.731601 47 H 8.330742 8.757214 10.470491 8.704671 6.895202 48 H 7.070924 7.559761 8.627069 7.013320 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349226 6.861301 4.598462 5.043228 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851901 1.474286 9.310732 9.222836 25 C 4.978013 4.408622 7.281915 5.662794 5.154012 26 C 9.169221 9.211028 2.517350 10.538362 10.579032 27 C 8.161632 7.638492 2.491409 9.467793 9.012942 28 C 10.367332 10.208170 3.789830 11.729569 11.589782 29 C 9.484149 8.808535 3.773565 10.773880 10.173536 30 C 10.516455 10.035320 4.287112 11.844475 11.413320 31 C 11.863786 11.254790 5.718557 13.177784 12.623674 32 H 2.750836 3.875553 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658424 5.485827 5.770675 34 H 2.899343 4.129751 4.834890 4.175144 5.123649 35 H 4.565930 3.870096 4.130782 5.587017 5.018568 36 H 3.364286 3.039643 5.372619 4.150130 3.879128 37 H 4.545045 4.663344 4.312751 5.510104 5.607823 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757301 4.831624 7.138579 4.449518 5.403041 43 H 7.626204 8.394164 2.219616 8.966796 9.645494 44 H 5.868321 4.968230 7.983502 6.453391 5.624239 45 H 9.290565 9.600157 2.749769 10.661809 10.942220 46 H 7.405554 6.685262 2.681126 8.666847 8.047688 47 H 11.295339 11.235332 4.663577 12.666275 12.615769 48 H 9.823501 8.890790 4.640229 11.059240 10.223290 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129778 8.900012 0.000000 24 C 7.838255 2.544370 9.852541 0.000000 25 C 2.099198 7.726612 5.714548 7.954374 0.000000 26 C 8.876006 3.033874 11.155523 1.407326 9.063134 27 C 8.001041 3.787493 9.818231 1.406719 7.761437 28 C 9.906654 4.420307 12.263357 2.432158 9.877619 29 C 9.127970 4.971499 11.055258 2.432744 8.693241 30 C 10.027662 5.233406 12.225401 2.812985 9.715009 31 C 11.248946 6.641132 13.498462 4.244445 10.784025 32 H 4.989914 4.226923 4.861211 5.705581 6.084154 33 H 3.204489 3.880109 6.150101 4.678634 3.884425 34 H 2.655013 4.679351 5.114030 6.091558 4.152819 35 H 6.455624 4.891415 5.748383 4.940922 6.582732 36 H 6.208034 5.794529 4.341408 6.430615 6.653067 37 H 7.054618 4.629038 5.957241 5.383775 7.647077 38 H 3.702241 5.725632 5.152480 5.656112 3.169620 39 H 4.720162 7.344007 3.376333 7.484913 4.333998 40 H 5.113087 8.550806 2.165304 10.020293 6.412709 41 H 5.821055 9.491550 2.147122 9.899200 5.615852 42 H 1.080712 7.014811 5.213915 8.232102 3.158055 43 H 7.691028 1.079840 9.873215 2.951863 8.542325 44 H 3.144070 8.542287 6.316851 8.513511 1.081194 45 H 9.029001 2.735621 11.396911 2.167918 9.443243 46 H 7.407823 4.055269 8.918993 2.150473 7.064134 47 H 10.753244 5.077791 13.250784 3.414148 10.783772 48 H 9.451992 5.912820 11.208961 3.415002 8.790912 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753370 4.996344 6.856484 6.232676 7.070315 34 H 7.117415 6.553021 8.336075 7.858311 8.671110 35 H 6.285648 4.731344 7.230719 5.922878 7.081773 36 H 7.731041 6.403128 8.795899 7.649493 8.767224 37 H 6.553296 5.577679 7.656598 6.836499 7.786931 38 H 6.978579 5.312990 7.832425 6.386050 7.580451 39 H 8.873564 7.092415 9.763116 8.169978 9.456324 40 H 11.188944 10.286185 12.429106 11.619814 12.634216 41 H 11.280964 9.559380 12.219591 10.642995 11.935765 42 H 9.202457 8.555356 10.313715 9.738848 10.565155 43 H 2.923120 4.331287 4.262452 5.333449 5.311678 44 H 9.619124 8.170844 10.320255 8.979303 10.031800 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388481 3.254111 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326749 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477809 4.869334 4.902255 1.773625 38 H 8.746978 4.050810 2.622737 3.475658 3.514518 39 H 10.606927 4.337829 4.556491 4.591401 3.577350 40 H 13.994365 4.506904 6.160136 4.655485 6.452806 41 H 13.083749 5.824361 6.625313 6.122598 5.582452 42 H 11.832891 4.954398 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729054 5.470124 5.943552 44 H 11.002275 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939135 7.127635 6.753674 46 H 4.603572 5.596178 4.531187 6.060521 3.866383 47 H 2.682162 8.978485 7.733198 9.167171 8.252325 48 H 2.681942 8.070492 6.731951 8.385284 6.132795 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743397 2.432496 0.000000 40 H 4.946894 6.149108 6.084098 4.957009 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468373 7.230135 4.530913 5.380120 4.748305 43 H 6.824788 5.582180 6.726576 8.406955 9.393128 44 H 7.344238 8.397216 3.696229 4.729294 7.238569 45 H 8.043306 6.772245 7.496553 9.374207 11.223476 46 H 5.570024 4.956484 4.420867 6.082789 9.537913 47 H 9.782846 8.574490 8.855652 10.817120 13.327631 48 H 7.892369 7.243025 6.477570 8.146209 11.963312 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691127 0.000000 44 H 5.901004 4.174065 9.359462 0.000000 45 H 11.715427 9.233424 2.257622 10.081315 0.000000 46 H 8.546946 8.024695 4.805787 7.450247 4.302904 47 H 13.267615 11.113165 4.708525 11.232295 2.452906 48 H 10.589110 10.151378 6.355255 8.959133 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349498221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2279 2123. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2773 1521. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000702 -0.000003310 -0.000002344 2 9 0.000000468 -0.000002868 -0.000000749 3 9 -0.000000061 0.000000827 -0.000000199 4 8 -0.000000275 0.000001550 0.000000662 5 7 -0.000000207 -0.000001205 0.000003194 6 7 0.000000220 -0.000000057 -0.000001540 7 7 -0.000000503 0.000000270 0.000004158 8 7 -0.000000472 -0.000001501 0.000005807 9 7 -0.000000433 0.000003459 -0.000000001 10 6 -0.000000033 -0.000000033 0.000000039 11 6 0.000000318 -0.000000571 -0.000001854 12 6 0.000000016 -0.000001581 0.000001431 13 6 0.000000038 0.000000162 0.000000062 14 6 0.000000189 0.000001145 -0.000003085 15 6 0.000000271 -0.000001106 -0.000001775 16 6 0.000000210 -0.000001198 -0.000000476 17 6 -0.000000276 0.000001820 0.000000353 18 6 0.000000372 -0.000001062 -0.000001584 19 6 0.000000129 -0.000001055 -0.000000556 20 6 -0.000000283 0.000002063 0.000000309 21 6 -0.000000193 -0.000002352 0.000004243 22 6 0.000000568 -0.000002769 -0.000002141 23 6 -0.000000072 0.000000602 -0.000000075 24 6 0.000000142 -0.000000084 -0.000001299 25 6 -0.000000583 0.000000021 0.000005525 26 6 0.000000262 -0.000000943 -0.000001495 27 6 -0.000000138 0.000001678 -0.000000693 28 6 0.000000140 -0.000000010 -0.000001218 29 6 -0.000000292 0.000002631 -0.000000422 30 6 -0.000000130 0.000001749 -0.000000590 31 6 -0.000000291 0.000002710 -0.000000271 32 1 0.000000457 -0.000001614 -0.000002283 33 1 0.000000044 -0.000001649 0.000001534 34 1 0.000000252 -0.000002869 0.000001011 35 1 0.000000019 0.000002221 -0.000002697 36 1 0.000000157 0.000001512 -0.000003192 37 1 0.000000413 0.000000709 -0.000004463 38 1 -0.000000420 0.000001613 0.000001943 39 1 -0.000000457 0.000002923 0.000000685 40 1 0.000000375 -0.000002171 -0.000000840 41 1 -0.000000473 0.000003342 0.000000587 42 1 0.000000030 -0.000003582 0.000003814 43 1 0.000000731 -0.000003791 -0.000002316 44 1 -0.000000881 0.000001072 0.000006642 45 1 0.000000475 -0.000002337 -0.000001926 46 1 -0.000000244 0.000002354 -0.000000601 47 1 0.000000233 -0.000000711 -0.000001322 48 1 -0.000000509 0.000003996 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 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 19 20 21 90 DE= 3.64D-12 DEPred=-5.54D-12 R=-6.57D-01 Trust test=-6.57D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00238 0.00270 0.00325 0.00532 Eigenvalues --- 0.00696 0.00966 0.01413 0.01437 0.01480 Eigenvalues --- 0.01749 0.01779 0.01946 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02124 0.02133 Eigenvalues --- 0.02141 0.02148 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02406 Eigenvalues --- 0.02446 0.02667 0.02940 0.03767 0.04625 Eigenvalues --- 0.04814 0.04925 0.05343 0.05503 0.05594 Eigenvalues --- 0.05624 0.05829 0.05894 0.06569 0.07228 Eigenvalues --- 0.07979 0.08271 0.08397 0.09410 0.12532 Eigenvalues --- 0.13975 0.14835 0.15540 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16035 Eigenvalues --- 0.16054 0.16095 0.16118 0.16440 0.17143 Eigenvalues --- 0.17781 0.18893 0.19508 0.20221 0.21984 Eigenvalues --- 0.22446 0.22758 0.23006 0.23984 0.24000 Eigenvalues --- 0.24238 0.24387 0.24886 0.24951 0.25008 Eigenvalues --- 0.25108 0.25625 0.25790 0.26203 0.26455 Eigenvalues --- 0.28024 0.28345 0.28935 0.29397 0.30649 Eigenvalues --- 0.31401 0.32104 0.33402 0.34377 0.34442 Eigenvalues --- 0.34549 0.34714 0.34739 0.34862 0.35163 Eigenvalues --- 0.35384 0.35435 0.35470 0.35542 0.35632 Eigenvalues --- 0.35671 0.35705 0.35876 0.36018 0.36195 Eigenvalues --- 0.36361 0.40814 0.41261 0.41337 0.41748 Eigenvalues --- 0.42176 0.42847 0.44049 0.44371 0.45311 Eigenvalues --- 0.45696 0.46292 0.46372 0.46971 0.47132 Eigenvalues --- 0.47213 0.48255 0.48670 0.49742 0.50764 Eigenvalues --- 0.51324 0.53040 0.53734 0.55544 0.59726 Eigenvalues --- 0.62294 0.63699 1.25715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.76084298D-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: 0.62881 0.37119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 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-3.14068 D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 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 0.000011 0.000004 NO Predicted change in Energy=-3.127950D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779789 2.571943 2 9 0 -3.577695 -1.139204 1.743115 3 9 0 -7.049514 -1.127870 -1.420465 4 8 0 -0.882468 0.274162 -1.279907 5 7 0 -2.122128 2.064594 0.712160 6 7 0 1.551501 -1.020738 0.240380 7 7 0 -1.799247 2.770890 -0.407749 8 7 0 -3.447477 3.818504 0.734387 9 7 0 8.667867 0.997758 -1.656630 10 6 0 -1.573646 -0.217555 -0.146179 11 6 0 -0.893206 -1.575608 0.259528 12 6 0 -1.443062 0.809680 1.014518 13 6 0 -3.058493 -0.466916 -0.481489 14 6 0 -0.817697 -2.546685 -0.933195 15 6 0 0.479825 -1.401650 0.870034 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547700 -0.259436 -1.777332 18 6 0 2.665981 -0.992364 1.062388 19 6 0 -5.327031 -1.140553 0.184223 20 6 0 -4.884651 -0.475839 -2.111450 21 6 0 -3.105029 2.705783 1.373419 22 6 0 2.426223 -1.373303 2.361544 23 6 0 -5.752031 -0.912994 -1.119045 24 6 0 3.961033 -0.571659 0.497264 25 6 0 -2.625302 3.807667 -0.347727 26 6 0 5.140668 -0.577589 1.264724 27 6 0 4.032650 -0.150436 -0.842997 28 6 0 6.350624 -0.175604 0.717249 29 6 0 5.237872 0.253518 -1.401948 30 6 0 6.408406 0.244288 -0.624112 31 6 0 7.654304 0.659638 -1.193584 32 1 0 -1.532780 -2.017341 1.027981 33 1 0 -0.384597 1.023923 1.175024 34 1 0 -1.874207 0.421613 1.936216 35 1 0 -0.168681 -2.145073 -1.712373 36 1 0 -1.810726 -2.717979 -1.355537 37 1 0 -0.414591 -3.508373 -0.604813 38 1 0 -1.072617 1.231536 -1.347330 39 1 0 -2.850938 0.073840 -2.536594 40 1 0 -6.007275 -1.482876 0.954268 41 1 0 -5.250590 -0.311720 -3.118335 42 1 0 -3.526839 2.336759 2.297452 43 1 0 3.115726 -1.435871 3.190233 44 1 0 -2.626798 4.576573 -1.107834 45 1 0 5.120134 -0.901507 2.299360 46 1 0 3.127966 -0.143569 -1.438523 47 1 0 7.252048 -0.185746 1.319882 48 1 0 5.279113 0.576792 -2.436329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154510 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346110 8.760556 3.148372 4.820518 7 N 6.013196 4.803949 6.617495 2.799070 1.362829 8 N 7.242634 5.060964 6.487270 4.816535 2.198464 9 N 9.384216 12.887150 15.862223 9.585113 11.098346 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742051 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433465 2.951292 14 C 3.921291 4.094048 6.409837 2.842812 5.066816 15 C 1.766452 4.158679 7.874788 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282391 10.028648 4.436432 5.691541 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891531 6.169413 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188617 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662028 11.190139 5.228122 6.633314 25 C 7.157715 5.454375 6.714458 4.048714 2.101155 26 C 4.723088 8.749520 12.494542 6.593845 7.748203 27 C 4.999936 8.098332 11.140162 4.952732 6.723553 28 C 6.100935 10.027583 13.602953 7.517216 8.763905 29 C 6.319800 9.462839 12.364806 6.121592 7.868866 30 C 6.794755 10.355676 13.551111 7.320369 8.824349 31 C 8.222135 11.748099 14.813809 8.545907 10.059045 32 H 2.777837 2.337567 6.100853 3.316662 4.136335 33 H 3.336454 3.898425 7.469130 2.614709 2.077559 34 H 3.494499 2.318471 6.360190 3.368789 2.063774 35 H 4.399894 4.957171 6.961736 2.559144 5.235992 36 H 4.789108 3.900815 5.475177 3.133734 5.219708 37 H 3.803857 4.596841 7.096075 3.870689 5.975622 38 H 5.272825 4.631055 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879262 40 H 6.968352 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520254 6.183511 4.903519 2.135518 43 H 2.455652 6.854490 11.166267 6.236339 6.769728 44 H 8.089684 6.457726 7.224876 4.645755 3.142787 45 H 4.451946 8.718838 12.727478 7.086931 7.985444 46 H 4.934414 7.488658 10.224983 4.035250 6.088096 47 H 6.797116 10.879869 14.592183 8.552238 9.659634 48 H 7.142876 9.942607 12.487309 6.276462 8.179541 6 7 8 9 10 6 N 0.000000 7 N 5.101375 0.000000 8 N 6.975105 2.262440 0.000000 9 N 7.636467 10.689441 12.667088 0.000000 10 C 3.249781 3.008342 4.536123 10.423389 0.000000 11 C 2.506958 4.489790 5.987173 10.085037 1.572229 12 C 3.594041 2.448685 3.626179 10.459507 1.555469 13 C 4.698921 3.474842 4.471520 11.875763 1.542525 14 C 3.052686 5.432875 7.086057 10.151963 2.572100 15 C 1.300018 4.923108 6.533920 8.898607 2.579053 16 C 5.544671 4.370979 4.767713 12.973166 2.584762 17 C 5.536478 3.757090 4.790447 12.280683 2.561113 18 C 1.385124 6.021764 7.786296 6.883042 4.476093 19 C 6.879805 5.300480 5.331759 14.276494 3.879303 20 C 6.874014 4.792032 5.348424 13.639981 3.858983 21 C 6.070751 2.209495 1.328074 12.275977 3.633211 22 C 2.321374 6.534364 8.006426 7.792674 4.860389 23 C 7.429752 5.449904 5.579718 14.555872 4.346148 24 C 2.464449 6.721049 8.614858 5.408938 5.583197 25 C 6.411322 1.326980 1.359066 11.710870 4.165215 26 C 3.758694 7.884915 9.662459 4.843259 6.870392 27 C 2.843806 6.537171 8.613532 4.844129 5.649833 28 C 4.896247 8.738869 10.580925 3.518764 7.971281 29 C 4.232057 7.539671 9.628517 3.519036 6.942309 30 C 5.092854 8.590465 10.571612 2.595953 8.009674 31 C 6.490310 9.718258 11.702352 1.164493 9.328537 32 H 3.335614 5.005945 6.148931 10.970467 2.149315 33 H 2.966930 2.749236 4.169542 9.485043 2.168106 34 H 4.085549 3.319472 3.931722 11.152390 2.198919 35 H 2.834854 5.341113 7.231970 9.378970 2.853457 36 H 4.090495 5.570109 7.054952 11.121972 2.787628 37 H 3.281493 6.433137 8.042075 10.193261 3.518982 38 H 3.805201 1.944329 4.082390 9.748196 1.947732 39 H 5.318943 3.593343 5.007762 11.589255 2.725888 40 H 7.606464 6.136540 5.891141 15.110596 4.740156 41 H 7.619194 5.362978 5.929033 14.056129 4.728900 42 H 6.426030 3.239006 2.155235 12.889474 4.038665 43 H 3.364635 7.402653 8.758725 7.761501 5.882699 44 H 7.113772 2.106051 2.154522 11.860798 5.001757 45 H 4.121743 8.288111 9.906140 5.643002 7.159271 46 H 2.464424 5.816700 7.978472 5.660450 4.876555 47 H 5.861636 9.677414 11.439260 3.502120 8.946688 48 H 4.859214 7.683253 9.834404 3.502684 7.268843 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090411 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831269 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487081 5.952248 4.305146 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853041 20 C 4.771023 4.823771 2.447796 4.713470 6.206769 21 C 4.946032 2.546792 3.675442 6.175822 5.474996 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093888 5.107535 2.803678 5.201071 6.559821 24 C 4.962668 5.601776 7.088207 5.364998 3.598146 25 C 5.687580 3.498761 4.298559 6.632345 6.185608 26 C 6.197910 6.732950 8.383779 6.649082 4.749559 27 C 5.245067 5.861366 7.107402 5.410731 4.137944 28 C 7.392062 7.861342 9.489642 7.728571 5.999401 29 C 6.610319 7.126255 8.378302 6.688108 5.526346 30 C 7.576700 8.040543 9.494648 7.752524 6.331639 31 C 8.953647 9.362708 10.795380 9.062180 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.593000 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987601 40 H 5.161876 5.107982 3.433495 5.623693 6.488155 41 H 5.656339 5.730208 3.432540 5.424062 7.066307 42 H 5.137682 2.884443 3.975230 6.451709 5.662736 43 H 4.967907 5.528000 7.248545 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385577 6.903226 8.649390 6.958007 4.881146 46 H 4.593902 5.274505 6.268393 4.647427 3.731602 47 H 8.330740 8.757230 10.470495 8.704664 6.895201 48 H 7.070925 7.559776 8.627073 7.013316 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831994 4.349221 6.861311 4.598455 5.043222 22 C 6.704261 7.352466 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851901 1.474285 9.310735 9.222836 25 C 4.978009 4.408619 7.281923 5.662790 5.154008 26 C 9.169225 9.211029 2.517350 10.538365 10.579032 27 C 8.161635 7.638492 2.491409 9.467795 9.012942 28 C 10.367337 10.208172 3.789829 11.729572 11.589783 29 C 9.484154 8.808536 3.773565 10.773883 10.173536 30 C 10.516460 10.035323 4.287112 11.844479 11.413321 31 C 11.863791 11.254793 5.718556 13.177789 12.623676 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658432 5.485827 5.770674 34 H 2.899344 4.129752 4.834896 4.175146 5.123650 35 H 4.565927 3.870092 4.130781 5.587012 5.018563 36 H 3.364282 3.039642 5.372617 4.150125 3.879125 37 H 4.545042 4.663342 4.312747 5.510101 5.607820 38 H 4.046105 2.921291 4.972885 5.106124 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757293 4.831618 7.138590 4.449509 5.403034 43 H 7.626205 8.394162 2.219616 8.966798 9.645493 44 H 5.868317 4.968227 7.983510 6.453387 5.624235 45 H 9.290569 9.600158 2.749768 10.661811 10.942220 46 H 7.405557 6.685262 2.681126 8.666848 8.047687 47 H 11.295345 11.235334 4.663577 12.666279 12.615771 48 H 9.823505 8.890791 4.640229 11.059243 10.223291 21 22 23 24 25 21 C 0.000000 22 C 6.943348 0.000000 23 C 5.129771 8.900012 0.000000 24 C 7.838272 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714544 7.954390 0.000000 26 C 8.876027 3.033873 11.155525 1.407326 9.063154 27 C 8.001060 3.787493 9.818232 1.406719 7.761456 28 C 9.906680 4.420307 12.263359 2.432158 9.877645 29 C 9.127994 4.971498 11.055259 2.432743 8.693266 30 C 10.027689 5.233405 12.225403 2.812985 9.715037 31 C 11.248976 6.641132 13.498465 4.244445 10.784056 32 H 4.989910 4.226923 4.861212 5.705580 6.084152 33 H 3.204492 3.880107 6.150101 4.678648 3.884426 34 H 2.655013 4.679351 5.114031 6.091568 4.152818 35 H 6.455623 4.891416 5.748378 4.940918 6.582732 36 H 6.208029 5.794530 4.341404 6.430612 6.653065 37 H 7.054615 4.629041 5.957238 5.383768 7.647076 38 H 3.702240 5.725628 5.152479 5.656118 3.169620 39 H 4.720158 7.344005 3.376333 7.484913 4.333995 40 H 5.113080 8.550808 2.165304 10.020296 6.412704 41 H 5.821049 9.491548 2.147123 9.899199 5.615848 42 H 1.080712 7.014814 5.213907 8.232120 3.158055 43 H 7.691028 1.079840 9.873216 2.951862 8.542322 44 H 3.144070 8.542285 6.316848 8.513527 1.081194 45 H 9.029021 2.735620 11.396912 2.167918 9.443261 46 H 7.407838 4.055269 8.918993 2.150473 7.064149 47 H 10.753272 5.077790 13.250786 3.414148 10.783799 48 H 9.452016 5.912820 11.208962 3.415002 8.790938 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831093 6.161161 8.101642 7.543414 8.420618 33 H 5.753385 4.996359 6.856502 6.232694 7.070333 34 H 7.117427 6.553032 8.336089 7.858325 8.671125 35 H 6.285642 4.731340 7.230713 5.922873 7.081768 36 H 7.731035 6.403125 8.795893 7.649489 8.767219 37 H 6.553286 5.577672 7.656587 6.836490 7.786920 38 H 6.978586 5.312998 7.832434 6.386061 7.580462 39 H 8.873564 7.092415 9.763117 8.169979 9.456325 40 H 11.188948 10.286187 12.429111 11.619817 12.634220 41 H 11.280963 9.559379 12.219591 10.642994 11.935765 42 H 9.202479 8.555375 10.313742 9.738871 10.565182 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619144 8.170863 10.320281 8.979328 10.031829 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388501 3.254110 0.000000 34 H 10.032190 2.624874 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737026 4.549364 1.775348 37 H 9.100882 2.477809 4.869335 4.902254 1.773625 38 H 8.746991 4.050810 2.622736 3.475657 3.514520 39 H 10.606929 4.337831 4.556490 4.591402 3.577348 40 H 13.994370 4.506905 6.160136 4.655486 6.452802 41 H 13.083750 5.824362 6.625312 6.122599 5.582447 42 H 11.832921 4.954393 3.585675 2.555282 6.887869 43 H 6.648888 5.159656 4.729050 5.470122 5.943555 44 H 11.002308 7.017000 4.781237 5.205413 7.182502 45 H 4.589102 6.864602 5.939148 7.127646 6.753668 46 H 4.603572 5.596179 4.531199 6.060531 3.866380 47 H 2.682163 8.978483 7.733217 9.167186 8.252319 48 H 2.681942 8.070493 6.731969 8.385297 6.132791 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946888 6.149104 6.084097 4.957010 0.000000 41 H 4.553043 6.318486 4.793074 2.499082 4.304681 42 H 6.468365 7.230131 4.530911 5.380115 4.748296 43 H 6.824790 5.582184 6.726571 8.406953 9.393130 44 H 7.344237 8.397216 3.696229 4.729292 7.238565 45 H 8.043300 6.772234 7.496558 9.374207 11.223480 46 H 5.570022 4.956480 4.420874 6.082789 9.537915 47 H 9.782839 8.574477 8.855662 10.817122 13.327636 48 H 7.892365 7.243017 6.477582 8.146210 11.963316 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538358 7.691129 0.000000 44 H 5.901001 4.174065 9.359458 0.000000 45 H 11.715426 9.233446 2.257621 10.081334 0.000000 46 H 8.546944 8.024710 4.805786 7.450262 4.302904 47 H 13.267615 11.113194 4.708524 11.232323 2.452907 48 H 10.589109 10.151401 6.355254 8.959161 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348272700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2236 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 663. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000823 -0.000003290 -0.000002353 2 9 0.000000444 -0.000002866 -0.000000750 3 9 -0.000000091 0.000000829 -0.000000198 4 8 -0.000000253 0.000001551 0.000000590 5 7 -0.000000377 -0.000001195 0.000003331 6 7 0.000000307 -0.000000031 -0.000001648 7 7 -0.000000502 0.000000125 0.000004145 8 7 -0.000000549 -0.000001495 0.000005914 9 7 -0.000000423 0.000003468 0.000000003 10 6 -0.000000016 -0.000000047 0.000000157 11 6 0.000000131 -0.000000441 -0.000001909 12 6 0.000000012 -0.000001482 0.000001454 13 6 -0.000000058 0.000000145 -0.000000001 14 6 0.000000221 0.000001061 -0.000003155 15 6 0.000000259 -0.000001187 -0.000001710 16 6 0.000000176 -0.000001228 -0.000000492 17 6 -0.000000272 0.000001807 0.000000388 18 6 0.000000307 -0.000001077 -0.000001362 19 6 0.000000187 -0.000001044 -0.000000500 20 6 -0.000000302 0.000002056 0.000000312 21 6 0.000000036 -0.000002492 0.000004180 22 6 0.000000509 -0.000002839 -0.000002132 23 6 -0.000000039 0.000000619 -0.000000113 24 6 0.000000144 -0.000000106 -0.000001303 25 6 -0.000000542 0.000000132 0.000005473 26 6 0.000000347 -0.000000924 -0.000001473 27 6 -0.000000116 0.000001719 -0.000000828 28 6 0.000000125 -0.000000029 -0.000001172 29 6 -0.000000224 0.000002620 -0.000000398 30 6 -0.000000139 0.000001776 -0.000000640 31 6 -0.000000376 0.000002677 -0.000000255 32 1 0.000000460 -0.000001614 -0.000002277 33 1 0.000000037 -0.000001640 0.000001558 34 1 0.000000265 -0.000002869 0.000000968 35 1 0.000000026 0.000002241 -0.000002692 36 1 0.000000174 0.000001520 -0.000003166 37 1 0.000000410 0.000000722 -0.000004451 38 1 -0.000000394 0.000001603 0.000001928 39 1 -0.000000435 0.000002921 0.000000702 40 1 0.000000373 -0.000002168 -0.000000844 41 1 -0.000000492 0.000003342 0.000000578 42 1 0.000000036 -0.000003545 0.000003754 43 1 0.000000679 -0.000003788 -0.000002375 44 1 -0.000000887 0.000001101 0.000006602 45 1 0.000000519 -0.000002294 -0.000001933 46 1 -0.000000237 0.000002348 -0.000000589 47 1 0.000000225 -0.000000686 -0.000001331 48 1 -0.000000509 0.000003991 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000037 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 19 20 21 91 Trust test= 0.00D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00242 0.00302 0.00349 0.00537 Eigenvalues --- 0.00696 0.00965 0.01411 0.01429 0.01478 Eigenvalues --- 0.01751 0.01768 0.01947 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02133 Eigenvalues --- 0.02142 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02406 Eigenvalues --- 0.02446 0.02672 0.02942 0.03764 0.04668 Eigenvalues --- 0.04795 0.04936 0.05350 0.05505 0.05610 Eigenvalues --- 0.05624 0.05831 0.05895 0.06569 0.07234 Eigenvalues --- 0.07926 0.08273 0.08395 0.09410 0.12556 Eigenvalues --- 0.13922 0.14889 0.15590 0.15991 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16033 Eigenvalues --- 0.16048 0.16097 0.16117 0.16436 0.17125 Eigenvalues --- 0.17774 0.18893 0.19516 0.20225 0.21983 Eigenvalues --- 0.22445 0.22759 0.23061 0.23992 0.24026 Eigenvalues --- 0.24249 0.24391 0.24887 0.24956 0.25022 Eigenvalues --- 0.25107 0.25626 0.25789 0.26211 0.26458 Eigenvalues --- 0.28015 0.28332 0.28938 0.29398 0.30663 Eigenvalues --- 0.31430 0.32161 0.32987 0.34387 0.34442 Eigenvalues --- 0.34548 0.34680 0.34744 0.34856 0.35165 Eigenvalues --- 0.35391 0.35435 0.35471 0.35541 0.35632 Eigenvalues --- 0.35665 0.35709 0.35864 0.35985 0.36161 Eigenvalues --- 0.36281 0.40836 0.41288 0.41385 0.41764 Eigenvalues --- 0.42185 0.42846 0.44045 0.44219 0.45259 Eigenvalues --- 0.45718 0.46292 0.46361 0.46917 0.47135 Eigenvalues --- 0.47209 0.48276 0.48622 0.49802 0.50880 Eigenvalues --- 0.51330 0.53057 0.53723 0.55553 0.59699 Eigenvalues --- 0.61947 0.63613 1.25753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.48496667D-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= 4.64312050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 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1.10363 0.00000 0.00000 0.00000 0.00000 1.10363 D12 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D13 2.13350 0.00000 0.00000 0.00000 0.00000 2.13350 D14 -2.05851 0.00000 0.00000 0.00000 0.00000 -2.05850 D15 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D16 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D17 -3.13812 0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D19 0.02224 -0.00000 0.00000 -0.00000 -0.00000 0.02224 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 -0.00000 -0.00000 -3.11144 D22 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D26 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92762 0.00000 0.00000 0.00000 0.00000 -0.92761 D31 1.24894 0.00000 0.00000 0.00001 0.00001 1.24895 D32 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98725 D33 -2.99528 0.00000 0.00000 0.00001 0.00001 -2.99528 D34 -0.81872 0.00000 0.00000 0.00001 0.00001 -0.81872 D35 1.22826 0.00000 0.00000 0.00001 0.00001 1.22826 D36 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D37 -2.93996 0.00000 0.00000 0.00001 0.00001 -2.93995 D38 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D39 1.14740 0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 0.00000 0.00000 0.00000 0.00000 -0.93904 D41 -3.03922 0.00000 0.00000 0.00000 0.00000 -3.03922 D42 -3.08887 -0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 0.00000 0.00000 0.00000 -3.10262 D49 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04334 D50 1.12337 0.00000 0.00000 0.00000 0.00000 1.12337 D51 -2.01385 0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 0.00000 0.00000 0.00000 0.00000 -0.99257 D53 2.15339 0.00000 0.00000 -0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08207 0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09581 0.00000 0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D60 -3.12117 0.00000 0.00000 0.00000 0.00000 -3.12117 D61 1.05671 0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96116 -0.00000 0.00000 0.00000 0.00000 1.96117 D64 -1.22126 0.00000 0.00000 0.00001 0.00001 -1.22126 D65 -2.13085 0.00000 0.00000 0.00000 0.00000 -2.13085 D66 0.96990 0.00000 0.00000 0.00001 0.00001 0.96991 D67 -0.07569 0.00000 0.00000 0.00000 0.00000 -0.07569 D68 3.02507 0.00000 0.00000 0.00001 0.00001 3.02507 D69 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 0.00000 0.00000 -0.00001 -0.00001 -3.14027 D87 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D88 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D89 -3.09231 -0.00000 0.00000 -0.00007 -0.00007 -3.09239 D90 0.04981 -0.00000 0.00000 -0.00007 -0.00007 0.04973 D91 0.05065 -0.00000 0.00000 -0.00008 -0.00008 0.05057 D92 -3.09042 -0.00000 0.00000 -0.00007 -0.00007 -3.09049 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 0.00000 0.00000 -0.00001 -0.00001 0.00599 D103 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13611 -0.00000 0.00000 -0.00001 -0.00001 -3.13612 D105 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 0.00000 0.00000 0.00001 0.00001 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.753846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.779819 2.571926 2 9 0 -3.577689 -1.139211 1.743113 3 9 0 -7.049523 -1.127848 -1.420452 4 8 0 -0.882471 0.274161 -1.279914 5 7 0 -2.122116 2.064588 0.712168 6 7 0 1.551499 -1.020744 0.240371 7 7 0 -1.799240 2.770887 -0.407741 8 7 0 -3.447456 3.818505 0.734411 9 7 0 8.667864 0.997774 -1.656618 10 6 0 -1.573646 -0.217559 -0.146185 11 6 0 -0.893208 -1.575616 0.259512 12 6 0 -1.443054 0.809670 1.014517 13 6 0 -3.058495 -0.466914 -0.481490 14 6 0 -0.817701 -2.546684 -0.933217 15 6 0 0.479823 -1.401664 0.870020 16 6 0 -3.987530 -0.910854 0.464962 17 6 0 -3.547707 -0.259427 -1.777330 18 6 0 2.665978 -0.992373 1.062381 19 6 0 -5.327033 -1.140546 0.184229 20 6 0 -4.884661 -0.475823 -2.111442 21 6 0 -3.105009 2.705780 1.373436 22 6 0 2.426218 -1.373328 2.361533 23 6 0 -5.752038 -0.912979 -1.119036 24 6 0 3.961030 -0.571660 0.497263 25 6 0 -2.625289 3.807668 -0.347709 26 6 0 5.140648 -0.577512 1.264749 27 6 0 4.032663 -0.150508 -0.843020 28 6 0 6.350604 -0.175523 0.717277 29 6 0 5.237885 0.253451 -1.401967 30 6 0 6.408403 0.244296 -0.624106 31 6 0 7.654302 0.659651 -1.193575 32 1 0 -1.532783 -2.017353 1.027963 33 1 0 -0.384587 1.023909 1.175018 34 1 0 -1.874196 0.421601 1.936215 35 1 0 -0.168685 -2.145069 -1.712392 36 1 0 -1.810730 -2.717974 -1.355561 37 1 0 -0.414597 -3.508376 -0.604841 38 1 0 -1.072617 1.231536 -1.347331 39 1 0 -2.850948 0.073851 -2.536593 40 1 0 -6.007274 -1.482870 0.954276 41 1 0 -5.250603 -0.311697 -3.118325 42 1 0 -3.526814 2.336754 2.297470 43 1 0 3.115721 -1.435909 3.190221 44 1 0 -2.626786 4.576577 -1.107813 45 1 0 5.120102 -0.901367 2.299405 46 1 0 3.127991 -0.143699 -1.438565 47 1 0 7.252016 -0.185604 1.319930 48 1 0 5.279138 0.576669 -2.436365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466464 0.000000 3 F 8.798772 4.697010 0.000000 4 O 4.665515 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346105 8.760559 3.148374 4.820509 7 N 6.013198 4.803948 6.617491 2.799069 1.362829 8 N 7.242632 5.060967 6.487275 4.816537 2.198464 9 N 9.384217 12.887143 15.862229 9.585115 11.098329 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980882 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433465 2.951292 14 C 3.921290 4.094052 6.409844 2.842809 5.066816 15 C 1.766452 4.158675 7.874788 3.047368 4.337039 16 C 5.270040 1.361538 3.602454 3.753698 3.520531 17 C 6.310321 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282383 10.028648 4.436435 5.691529 19 C 6.573650 2.343145 2.354173 4.888685 4.563233 20 C 7.452782 4.123816 2.364156 4.155892 4.696607 21 C 6.043819 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040212 10.205555 5.188621 5.935236 23 C 7.538962 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662020 11.190141 5.228124 6.633299 25 C 7.157717 5.454376 6.714458 4.048715 2.101155 26 C 4.723088 8.749500 12.494537 6.593832 7.748147 27 C 4.999937 8.098338 11.140174 4.952753 6.723583 28 C 6.100935 10.027564 13.602949 7.517205 8.763853 29 C 6.319801 9.462843 12.364819 6.121609 7.868889 30 C 6.794756 10.355668 13.551115 7.320371 8.824333 31 C 8.222136 11.748092 14.813814 8.545908 10.059028 32 H 2.777836 2.337566 6.100850 3.316661 4.136337 33 H 3.336457 3.898425 7.469129 2.614709 2.077559 34 H 3.494496 2.318472 6.360190 3.368789 2.063774 35 H 4.399894 4.957175 6.961746 2.559141 5.235991 36 H 4.789107 3.900823 5.475186 3.133729 5.219709 37 H 3.803856 4.596845 7.096081 3.870687 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343985 3.879262 40 H 6.968344 2.577450 2.617566 5.860236 5.266643 41 H 8.409054 5.207399 2.604801 4.775308 5.486970 42 H 5.952671 3.520260 6.183517 4.903521 2.135518 43 H 2.455650 6.854480 11.166261 6.236344 6.769724 44 H 8.089687 6.457727 7.224875 4.645755 3.142787 45 H 4.451948 8.718808 12.727467 7.086909 7.985358 46 H 4.934414 7.488677 10.225003 4.035293 6.088170 47 H 6.797116 10.879842 14.592174 8.552220 9.659560 48 H 7.142877 9.942619 12.487327 6.276490 8.179592 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975095 2.262440 0.000000 9 N 7.636467 10.689428 12.667064 0.000000 10 C 3.249779 3.008341 4.536125 10.423386 0.000000 11 C 2.506959 4.489789 5.987174 10.085038 1.572229 12 C 3.594032 2.448684 3.626179 10.459493 1.555469 13 C 4.698921 3.474841 4.471524 11.875763 1.542525 14 C 3.052689 5.432873 7.086059 10.151967 2.572100 15 C 1.300018 4.923107 6.533917 8.898608 2.579053 16 C 5.544670 4.370977 4.767717 12.973163 2.584762 17 C 5.536481 3.757088 4.790451 12.280688 2.561113 18 C 1.385124 6.021757 7.786282 6.883043 4.476090 19 C 6.879804 5.300478 5.331763 14.276494 3.879303 20 C 6.874017 4.792029 5.348429 13.639988 3.858983 21 C 6.070740 2.209495 1.328074 12.275954 3.633212 22 C 2.321374 6.534363 8.006417 7.792676 4.860388 23 C 7.429754 5.449901 5.579723 14.555876 4.346148 24 C 2.464449 6.721038 8.614839 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710852 4.165215 26 C 3.758696 7.884862 9.662389 4.843259 6.870375 27 C 2.843804 6.537209 8.613566 4.844128 5.649848 28 C 4.896248 8.738819 10.580857 3.518763 7.971266 29 C 4.232055 7.539702 9.628545 3.519036 6.942320 30 C 5.092854 8.590453 10.571589 2.595953 8.009671 31 C 6.490310 9.718245 11.702329 1.164493 9.328534 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966917 2.749237 4.169540 9.485026 2.168106 34 H 4.085538 3.319472 3.931722 11.152374 2.198919 35 H 2.834859 5.341109 7.231971 9.378975 2.853457 36 H 4.090498 5.570106 7.054956 11.121976 2.787628 37 H 3.281498 6.433135 8.042077 10.193268 3.518982 38 H 3.805200 1.944328 4.082392 9.748193 1.947732 39 H 5.318948 3.593342 5.007767 11.589263 2.725888 40 H 7.606463 6.136538 5.891145 15.110594 4.740156 41 H 7.619198 5.362975 5.929038 14.056139 4.728900 42 H 6.426018 3.239005 2.155235 12.889448 4.038667 43 H 3.364635 7.402655 8.758719 7.761505 5.882699 44 H 7.113766 2.106051 2.154522 11.860781 5.001757 45 H 4.121747 8.288026 9.906031 5.643001 7.159244 46 H 2.464419 5.816787 7.978558 5.660450 4.876587 47 H 5.861638 9.677340 11.439162 3.502120 8.946666 48 H 4.859211 7.683315 9.834468 3.502684 7.268863 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933997 3.901286 2.499261 0.000000 16 C 3.171584 3.120349 1.398556 3.831274 4.512451 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694940 4.487070 5.952247 4.305150 2.232442 19 C 4.455755 4.424705 2.458297 4.853863 5.853039 20 C 4.771023 4.823771 2.447796 4.713475 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474993 22 C 3.934210 4.642327 6.243913 4.770237 2.452319 23 C 5.093889 5.107535 2.803678 5.201077 6.559821 24 C 4.962669 5.601763 7.088206 5.365004 3.598146 25 C 5.687580 3.498761 4.298560 6.632344 6.185607 26 C 6.197914 6.732906 8.383766 6.649107 4.749561 27 C 5.245066 5.861387 7.107415 5.410714 4.137943 28 C 7.392065 7.861302 9.489632 7.728592 5.999402 29 C 6.610318 7.126270 8.378314 6.688095 5.526345 30 C 7.576700 8.040529 9.494647 7.752529 6.331640 31 C 8.953647 9.362695 10.795380 9.062185 7.744713 32 H 1.093025 2.828479 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169098 2.592997 34 H 2.786134 1.089040 2.835017 4.261518 3.162668 35 H 2.176607 4.217883 3.561226 1.090702 2.764429 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724994 4.031861 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809386 3.776303 39 H 3.791001 3.890241 2.135170 3.684035 4.987604 40 H 5.161877 5.107982 3.433495 5.623700 6.488153 41 H 5.656339 5.730208 3.432540 5.424066 7.066308 42 H 5.137684 2.884443 3.975235 6.451713 5.662731 43 H 4.967906 5.527996 7.248542 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351471 7.021554 45 H 6.385584 6.903159 8.649369 6.958047 4.881150 46 H 4.593898 5.274559 6.268419 4.647387 3.731600 47 H 8.330744 8.757174 10.470477 8.704694 6.895203 48 H 7.070922 7.559811 8.627093 7.013290 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680773 6.871030 0.000000 19 C 1.387746 2.791072 8.042471 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831998 4.349225 6.861296 4.598459 5.043227 22 C 6.704255 7.352466 1.374921 8.056535 8.617539 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955860 7.851904 1.474286 9.310732 9.222840 25 C 4.978011 4.408620 7.281913 5.662791 5.154009 26 C 9.169210 9.211023 2.517351 10.538353 10.579028 27 C 8.161645 7.638508 2.491409 9.467805 9.012957 28 C 10.367324 10.208167 3.789830 11.729562 11.589781 29 C 9.484162 8.808551 3.773566 10.773892 10.173551 30 C 10.516457 10.035327 4.287113 11.844478 11.413327 31 C 11.863789 11.254798 5.718557 13.177788 12.623682 32 H 2.750835 3.875551 4.322194 3.984597 4.844302 33 H 4.150745 4.513163 3.658419 5.485827 5.770674 34 H 2.899345 4.129752 4.834882 4.175146 5.123651 35 H 4.565933 3.870098 4.130786 5.587020 5.018571 36 H 3.364289 3.039643 5.372621 4.150134 3.879129 37 H 4.545046 4.663344 4.312754 5.510106 5.607824 38 H 4.046105 2.921291 4.972885 5.106125 4.246248 39 H 3.357201 1.083064 6.672775 3.874097 2.149159 40 H 2.155457 3.874010 8.687783 1.082999 3.416582 41 H 3.846335 2.168146 8.978524 3.405832 1.083819 42 H 3.757300 4.831624 7.138572 4.449516 5.403040 43 H 7.626198 8.394162 2.219616 8.966790 9.645492 44 H 5.868318 4.968227 7.983502 6.453387 5.624235 45 H 9.290546 9.600144 2.749770 10.661792 10.942209 46 H 7.405578 6.685290 2.681126 8.666868 8.047712 47 H 11.295325 11.235323 4.663577 12.666263 12.615763 48 H 9.823521 8.890814 4.640229 11.059259 10.223313 21 22 23 24 25 21 C 0.000000 22 C 6.943338 0.000000 23 C 5.129775 8.900009 0.000000 24 C 7.838252 2.544370 9.852543 0.000000 25 C 2.099198 7.726606 5.714544 7.954375 0.000000 26 C 8.875961 3.033873 11.155518 1.407326 9.063090 27 C 8.001089 3.787494 9.818244 1.406719 7.761495 28 C 9.906618 4.420307 12.263353 2.432159 9.877584 29 C 9.128016 4.971500 11.055271 2.432744 8.693298 30 C 10.027667 5.233407 12.225406 2.812986 9.715020 31 C 11.248954 6.641133 13.498469 4.244445 10.784038 32 H 4.989913 4.226922 4.861209 5.705581 6.084153 33 H 3.204490 3.880102 6.150101 4.678630 3.884425 34 H 2.655014 4.679340 5.114031 6.091552 4.152819 35 H 6.455624 4.891419 5.748387 4.940925 6.582731 36 H 6.208034 5.794531 4.341411 6.430617 6.653065 37 H 7.054617 4.629043 5.957243 5.383777 7.647076 38 H 3.702241 5.725630 5.152480 5.656116 3.169620 39 H 4.720162 7.344008 3.376333 7.484919 4.333997 40 H 5.113084 8.550800 2.165304 10.020292 6.412705 41 H 5.821054 9.491549 2.147123 9.899205 5.615849 42 H 1.080712 7.014799 5.213914 8.232097 3.158055 43 H 7.691019 1.079840 9.873211 2.951863 8.542321 44 H 3.144071 8.542282 6.316847 8.513515 1.081194 45 H 9.028919 2.735620 11.396899 2.167918 9.443162 46 H 7.407913 4.055271 8.919014 2.150473 7.064241 47 H 10.753183 5.077790 13.250775 3.414148 10.783710 48 H 9.452070 5.912822 11.208981 3.415002 8.791007 26 27 28 29 30 26 C 0.000000 27 C 2.419225 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753332 4.996382 6.856455 6.232709 7.070316 34 H 7.117382 6.553047 8.336048 7.858335 8.671108 35 H 6.285668 4.731322 7.230735 5.922859 7.081774 36 H 7.731058 6.403111 8.795913 7.649477 8.767224 37 H 6.553326 5.577646 7.656622 6.836469 7.786928 38 H 6.978559 5.313027 7.832409 6.386084 7.580459 39 H 8.873561 7.092434 9.763115 8.169997 9.456333 40 H 11.188934 10.286195 12.429098 11.619824 12.634217 41 H 11.280962 9.559395 12.219591 10.643011 11.935774 42 H 9.202411 8.555398 10.313677 9.738889 10.565157 43 H 2.923118 4.331290 4.262452 5.333452 5.311680 44 H 9.619081 8.170906 10.320220 8.979365 10.031813 45 H 1.084351 3.408980 2.131692 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388483 3.254113 0.000000 34 H 10.032174 2.624877 1.777956 0.000000 35 H 8.326749 3.063759 4.292572 4.775866 0.000000 36 H 10.050941 2.499861 4.737024 4.549367 1.775348 37 H 9.100889 2.477808 4.869333 4.902255 1.773625 38 H 8.746988 4.050810 2.622736 3.475658 3.514517 39 H 10.606937 4.337828 4.556490 4.591403 3.577352 40 H 13.994367 4.506903 6.160136 4.655486 6.452810 41 H 13.083759 5.824359 6.625312 6.122600 5.582455 42 H 11.832896 4.954398 3.585673 2.555282 6.887871 43 H 6.648891 5.159654 4.729049 5.470113 5.943555 44 H 11.002292 7.017001 4.781237 5.205413 7.182500 45 H 4.589101 6.864610 5.939069 7.127577 6.753709 46 H 4.603572 5.596174 4.531262 6.060575 3.866334 47 H 2.682162 8.978488 7.733152 9.167128 8.252350 48 H 2.681942 8.070489 6.732005 8.385325 6.132762 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017898 4.842628 0.000000 39 H 3.204867 4.743397 2.432497 0.000000 40 H 4.946899 6.149110 6.084097 4.957009 0.000000 41 H 4.553047 6.318490 4.793074 2.499081 4.304681 42 H 6.468373 7.230134 4.530913 5.380120 4.748303 43 H 6.824789 5.582183 6.726576 8.406956 9.393120 44 H 7.344236 8.397215 3.696229 4.729293 7.238565 45 H 8.043337 6.772299 7.496514 9.374196 11.223459 46 H 5.569987 4.956419 4.420939 6.082821 9.537932 47 H 9.782869 8.574527 8.855624 10.817114 13.327617 48 H 7.892341 7.242975 6.477626 8.146236 11.963329 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538358 7.691116 0.000000 44 H 5.901001 4.174065 9.359459 0.000000 45 H 11.715419 9.233341 2.257617 10.081234 0.000000 46 H 8.546969 8.024777 4.805790 7.450360 4.302904 47 H 13.267611 11.113103 4.708523 11.232232 2.452905 48 H 10.589132 10.151448 6.355259 8.959238 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620747 0.0589365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349783142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 -0.000001 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3140 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2731 1511. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000536 -0.000003446 -0.000002467 2 9 0.000000413 -0.000002844 -0.000000863 3 9 -0.000000102 0.000000821 -0.000000199 4 8 -0.000000240 0.000001517 0.000000606 5 7 -0.000000091 -0.000001438 0.000003035 6 7 0.000000013 -0.000000239 -0.000001299 7 7 -0.000000440 0.000000397 0.000004102 8 7 -0.000000310 -0.000001446 0.000005501 9 7 -0.000000482 0.000003445 0.000000036 10 6 0.000000065 -0.000000060 0.000000168 11 6 0.000000346 -0.000000489 -0.000001724 12 6 0.000000083 -0.000001556 0.000001392 13 6 -0.000000041 0.000000183 -0.000000122 14 6 0.000000228 0.000001043 -0.000003155 15 6 0.000000477 -0.000000910 -0.000001869 16 6 0.000000226 -0.000001259 -0.000000222 17 6 -0.000000298 0.000001835 0.000000331 18 6 0.000000263 -0.000001052 -0.000001853 19 6 0.000000196 -0.000001051 -0.000000467 20 6 -0.000000309 0.000002046 0.000000324 21 6 -0.000000239 -0.000002150 0.000004276 22 6 0.000000636 -0.000002675 -0.000002010 23 6 -0.000000035 0.000000630 -0.000000225 24 6 0.000000212 -0.000000101 -0.000001298 25 6 -0.000000827 -0.000000028 0.000005841 26 6 0.000000339 -0.000000918 -0.000001528 27 6 -0.000000148 0.000001725 -0.000000822 28 6 0.000000073 -0.000000051 -0.000001213 29 6 -0.000000264 0.000002608 -0.000000294 30 6 -0.000000130 0.000001754 -0.000000632 31 6 -0.000000305 0.000002709 -0.000000298 32 1 0.000000485 -0.000001608 -0.000002299 33 1 0.000000014 -0.000001629 0.000001552 34 1 0.000000210 -0.000002881 0.000000987 35 1 0.000000012 0.000002243 -0.000002670 36 1 0.000000155 0.000001508 -0.000003192 37 1 0.000000388 0.000000726 -0.000004467 38 1 -0.000000451 0.000001645 0.000001953 39 1 -0.000000421 0.000002930 0.000000732 40 1 0.000000358 -0.000002183 -0.000000831 41 1 -0.000000495 0.000003337 0.000000594 42 1 -0.000000053 -0.000003631 0.000003935 43 1 0.000000857 -0.000003768 -0.000002246 44 1 -0.000000859 0.000001010 0.000006670 45 1 0.000000444 -0.000002354 -0.000001879 46 1 -0.000000218 0.000002360 -0.000000567 47 1 0.000000244 -0.000000706 -0.000001321 48 1 -0.000000513 0.000004004 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006670 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000047 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 19 20 21 92 DE= 1.13D-10 DEPred=-7.75D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00241 0.00291 0.00318 0.00531 Eigenvalues --- 0.00696 0.00965 0.01408 0.01439 0.01481 Eigenvalues --- 0.01751 0.01772 0.01958 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02134 Eigenvalues --- 0.02142 0.02151 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02405 Eigenvalues --- 0.02446 0.02659 0.02939 0.03767 0.04651 Eigenvalues --- 0.04804 0.04917 0.05353 0.05503 0.05604 Eigenvalues --- 0.05624 0.05823 0.05895 0.06569 0.07237 Eigenvalues --- 0.07975 0.08269 0.08398 0.09411 0.12507 Eigenvalues --- 0.13976 0.14820 0.15580 0.15991 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16032 Eigenvalues --- 0.16062 0.16096 0.16118 0.16432 0.17133 Eigenvalues --- 0.17774 0.18869 0.19490 0.20228 0.21991 Eigenvalues --- 0.22444 0.22760 0.23005 0.23982 0.23998 Eigenvalues --- 0.24240 0.24389 0.24887 0.24947 0.25006 Eigenvalues --- 0.25109 0.25621 0.25791 0.26204 0.26465 Eigenvalues --- 0.27998 0.28362 0.28934 0.29425 0.30660 Eigenvalues --- 0.31336 0.32148 0.33236 0.34375 0.34443 Eigenvalues --- 0.34548 0.34681 0.34741 0.34860 0.35159 Eigenvalues --- 0.35368 0.35435 0.35471 0.35541 0.35631 Eigenvalues --- 0.35668 0.35707 0.35858 0.36023 0.36180 Eigenvalues --- 0.36320 0.40806 0.41277 0.41342 0.41777 Eigenvalues --- 0.42187 0.42846 0.44038 0.44314 0.45258 Eigenvalues --- 0.45696 0.46293 0.46352 0.46946 0.47134 Eigenvalues --- 0.47204 0.48272 0.48646 0.49780 0.50703 Eigenvalues --- 0.51333 0.53032 0.53724 0.55566 0.59729 Eigenvalues --- 0.61991 0.63652 1.25717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.47978498D-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: 0.34729 0.65271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 -0.00000 1.94557 A16 1.97974 0.00000 -0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 -0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 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 0.000030 0.000004 NO Predicted change in Energy=-1.317214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779815 2.571934 2 9 0 -3.577691 -1.139201 1.743118 3 9 0 -7.049522 -1.127856 -1.420451 4 8 0 -0.882470 0.274153 -1.279916 5 7 0 -2.122116 2.064591 0.712156 6 7 0 1.551498 -1.020742 0.240377 7 7 0 -1.799238 2.770884 -0.407756 8 7 0 -3.447453 3.818510 0.734390 9 7 0 8.667859 0.997785 -1.656617 10 6 0 -1.573646 -0.217561 -0.146185 11 6 0 -0.893209 -1.575616 0.259521 12 6 0 -1.443054 0.809675 1.014512 13 6 0 -3.058495 -0.466917 -0.481489 14 6 0 -0.817701 -2.546691 -0.933203 15 6 0 0.479823 -1.401661 0.870028 16 6 0 -3.987531 -0.910852 0.464965 17 6 0 -3.547705 -0.259437 -1.777331 18 6 0 2.665978 -0.992373 1.062385 19 6 0 -5.327033 -1.140545 0.184231 20 6 0 -4.884659 -0.475835 -2.111443 21 6 0 -3.105008 2.705788 1.373421 22 6 0 2.426221 -1.373325 2.361538 23 6 0 -5.752037 -0.912986 -1.119035 24 6 0 3.961030 -0.571659 0.497265 25 6 0 -2.625286 3.807667 -0.347730 26 6 0 5.140659 -0.577566 1.264733 27 6 0 4.032650 -0.150453 -0.843001 28 6 0 6.350614 -0.175574 0.717261 29 6 0 5.237871 0.253509 -1.401949 30 6 0 6.408400 0.244301 -0.624105 31 6 0 7.654297 0.659660 -1.193574 32 1 0 -1.532784 -2.017348 1.027974 33 1 0 -0.384588 1.023913 1.175015 34 1 0 -1.874198 0.421610 1.936211 35 1 0 -0.168684 -2.145080 -1.712380 36 1 0 -1.810730 -2.717982 -1.355546 37 1 0 -0.414599 -3.508381 -0.604821 38 1 0 -1.072615 1.231528 -1.347338 39 1 0 -2.850945 0.073836 -2.536595 40 1 0 -6.007275 -1.482865 0.954280 41 1 0 -5.250601 -0.311715 -3.118327 42 1 0 -3.526814 2.336767 2.297457 43 1 0 3.115724 -1.435901 3.190226 44 1 0 -2.626781 4.576572 -1.107838 45 1 0 5.120122 -0.901469 2.299374 46 1 0 3.127970 -0.143603 -1.438533 47 1 0 7.252035 -0.185697 1.319900 48 1 0 5.279115 0.576770 -2.436333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665517 4.289582 6.325971 0.000000 5 N 5.154518 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346106 8.760558 3.148372 4.820508 7 N 6.013205 4.803949 6.617492 2.799069 1.362829 8 N 7.242640 5.060968 6.487278 4.816537 2.198464 9 N 9.384216 12.887141 15.862225 9.585110 11.098320 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742058 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921287 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047368 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552559 6.282385 10.028648 4.436434 5.691532 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696607 21 C 6.043827 3.891535 6.169419 4.229978 1.347027 22 C 1.723894 6.040216 10.205557 5.188623 5.935242 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662021 11.190140 5.228122 6.633299 25 C 7.157724 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749509 12.494540 6.593842 7.748176 27 C 4.999936 8.098329 11.140166 4.952736 6.723546 28 C 6.100935 10.027572 13.602952 7.517212 8.763876 29 C 6.319800 9.462834 12.364811 6.121593 7.868855 30 C 6.794755 10.355667 13.551113 7.320367 8.824327 31 C 8.222136 11.748090 14.813811 8.545904 10.059021 32 H 2.777836 2.337567 6.100851 3.316661 4.136337 33 H 3.336464 3.898424 7.469129 2.614710 2.077559 34 H 3.494504 2.318470 6.360189 3.368789 2.063774 35 H 4.399890 4.957175 6.961745 2.559142 5.235991 36 H 4.789105 3.900823 5.475185 3.133729 5.219708 37 H 3.803851 4.596845 7.096080 3.870687 5.975622 38 H 5.272833 4.631056 6.426154 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879262 40 H 6.968348 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486971 42 H 5.952680 3.520261 6.183520 4.903522 2.135518 43 H 2.455651 6.854485 11.166264 6.236346 6.769730 44 H 8.089693 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718824 12.727474 7.086926 7.985411 46 H 4.934414 7.488659 10.224990 4.035258 6.088102 47 H 6.797116 10.879855 14.592180 8.552232 9.659599 48 H 7.142876 9.942604 12.487316 6.276465 8.179536 6 7 8 9 10 6 N 0.000000 7 N 5.101366 0.000000 8 N 6.975093 2.262440 0.000000 9 N 7.636467 10.689417 12.667051 0.000000 10 C 3.249778 3.008341 4.536125 10.423382 0.000000 11 C 2.506959 4.489789 5.987175 10.085038 1.572229 12 C 3.594031 2.448685 3.626179 10.459488 1.555469 13 C 4.698920 3.474841 4.471525 11.875759 1.542525 14 C 3.052690 5.432873 7.086060 10.151970 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544669 4.370978 4.767718 12.973160 2.584762 17 C 5.536480 3.757089 4.790453 12.280684 2.561114 18 C 1.385124 6.021758 7.786284 6.883042 4.476091 19 C 6.879804 5.300478 5.331766 14.276491 3.879303 20 C 6.874016 4.792030 5.348432 13.639984 3.858983 21 C 6.070739 2.209495 1.328074 12.275944 3.633213 22 C 2.321374 6.534368 8.006423 7.792675 4.860390 23 C 7.429753 5.449902 5.579726 14.555873 4.346148 24 C 2.464449 6.721037 8.614838 5.408938 5.583193 25 C 6.411313 1.326980 1.359066 11.710839 4.165216 26 C 3.758695 7.884891 9.662423 4.843259 6.870384 27 C 2.843805 6.537168 8.613523 4.844128 5.649833 28 C 4.896247 8.738842 10.580884 3.518763 7.971273 29 C 4.232056 7.539662 9.628502 3.519036 6.942306 30 C 5.092854 8.590445 10.571581 2.595953 8.009668 31 C 6.490310 9.718236 11.702318 1.164493 9.328530 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966917 2.749237 4.169540 9.485021 2.168106 34 H 4.085539 3.319472 3.931722 11.152370 2.198918 35 H 2.834858 5.341110 7.231972 9.378977 2.853457 36 H 4.090498 5.570106 7.054957 11.121978 2.787628 37 H 3.281500 6.433135 8.042078 10.193274 3.518982 38 H 3.805198 1.944328 4.082392 9.748186 1.947732 39 H 5.318945 3.593342 5.007769 11.589257 2.725888 40 H 7.606463 6.136538 5.891147 15.110591 4.740157 41 H 7.619197 5.362976 5.929041 14.056134 4.728900 42 H 6.426018 3.239006 2.155235 12.889439 4.038668 43 H 3.364635 7.402659 8.758724 7.761502 5.882702 44 H 7.113764 2.106051 2.154522 11.860766 5.001758 45 H 4.121744 8.288081 9.906095 5.643002 7.159261 46 H 2.464422 5.816710 7.978479 5.660450 4.876559 47 H 5.861637 9.677381 11.439210 3.502120 8.946678 48 H 4.859213 7.683250 9.834396 3.502684 7.268843 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933997 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831274 4.512451 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487072 5.952247 4.305149 2.232442 19 C 4.455756 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823772 2.447796 4.713474 6.206770 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201076 6.559821 24 C 4.962669 5.601763 7.088205 5.365003 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732929 8.383774 6.649093 4.749560 27 C 5.245067 5.861360 7.107403 5.410731 4.137943 28 C 7.392064 7.861319 9.489637 7.728581 5.999401 29 C 6.610319 7.126245 8.378303 6.688109 5.526345 30 C 7.576700 8.040526 9.494645 7.752530 6.331639 31 C 8.953647 9.362690 10.795377 9.062187 7.744713 32 H 1.093025 2.828479 2.647661 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835016 4.261517 3.162669 35 H 2.176607 4.217883 3.561226 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776303 39 H 3.791000 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623699 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975237 6.451714 5.662733 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021554 45 H 6.385580 6.903200 8.649383 6.958022 4.881148 46 H 4.593901 5.274508 6.268398 4.647420 3.731601 47 H 8.330742 8.757203 10.470487 8.704677 6.895202 48 H 7.070924 7.559771 8.627076 7.013314 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871030 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.832000 4.349227 6.861299 4.598461 5.043229 22 C 6.704258 7.352467 1.374921 8.056538 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851902 1.474286 9.310732 9.222838 25 C 4.978012 4.408622 7.281915 5.662793 5.154012 26 C 9.169218 9.211028 2.517350 10.538359 10.579032 27 C 8.161635 7.638497 2.491409 9.467796 9.012947 28 C 10.367329 10.208171 3.789829 11.729567 11.589783 29 C 9.484152 8.808541 3.773566 10.773884 10.173541 30 C 10.516455 10.035324 4.287113 11.844476 11.413323 31 C 11.863786 11.254794 5.718557 13.177786 12.623678 32 H 2.750836 3.875551 4.322194 3.984598 4.844303 33 H 4.150745 4.513163 3.658422 5.485827 5.770675 34 H 2.899344 4.129751 4.834886 4.175145 5.123650 35 H 4.565932 3.870098 4.130783 5.587020 5.018570 36 H 3.364289 3.039643 5.372620 4.150133 3.879128 37 H 4.545046 4.663344 4.312752 5.510106 5.607823 38 H 4.046105 2.921291 4.972885 5.106124 4.246248 39 H 3.357201 1.083064 6.672773 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757301 4.831625 7.138575 4.449518 5.403043 43 H 7.626202 8.394163 2.219616 8.966794 9.645494 44 H 5.868319 4.968229 7.983503 6.453389 5.624238 45 H 9.290559 9.600155 2.749769 10.661803 10.942217 46 H 7.405561 6.685271 2.681126 8.666853 8.047696 47 H 11.295335 11.235331 4.663577 12.666271 12.615769 48 H 9.823506 8.890798 4.640229 11.059245 10.223298 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129777 8.900011 0.000000 24 C 7.838252 2.544370 9.852542 0.000000 25 C 2.099198 7.726612 5.714546 7.954374 0.000000 26 C 8.875993 3.033874 11.155522 1.407326 9.063123 27 C 8.001050 3.787493 9.818236 1.406719 7.761451 28 C 9.906643 4.420307 12.263356 2.432158 9.877610 29 C 9.127978 4.971499 11.055263 2.432744 8.693254 30 C 10.027660 5.233406 12.225404 2.812985 9.715011 31 C 11.248945 6.641132 13.498465 4.244445 10.784027 32 H 4.989914 4.226922 4.861210 5.705581 6.084154 33 H 3.204489 3.880107 6.150101 4.678631 3.884425 34 H 2.655013 4.679347 5.114030 6.091554 4.152819 35 H 6.455624 4.891415 5.748386 4.940923 6.582732 36 H 6.208035 5.794530 4.341410 6.430616 6.653066 37 H 7.054618 4.629040 5.957242 5.383777 7.647077 38 H 3.702241 5.725633 5.152479 5.656114 3.169620 39 H 4.720163 7.344008 3.376333 7.484916 4.333998 40 H 5.113086 8.550803 2.165304 10.020293 6.412706 41 H 5.821056 9.491550 2.147122 9.899203 5.615852 42 H 1.080712 7.014807 5.213916 8.232098 3.158055 43 H 7.691025 1.079840 9.873214 2.951863 8.542326 44 H 3.144070 8.542287 6.316849 8.513513 1.081194 45 H 9.028979 2.735621 11.396907 2.167918 9.443223 46 H 7.407843 4.055269 8.918999 2.150473 7.064159 47 H 10.753227 5.077790 13.250782 3.414148 10.783757 48 H 9.452008 5.912821 11.208967 3.415002 8.790933 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101644 7.543413 8.420619 33 H 5.753359 4.996350 6.856475 6.232681 7.070312 34 H 7.117405 6.553024 8.336066 7.858314 8.671107 35 H 6.285652 4.731339 7.230723 5.922875 7.081774 36 H 7.731045 6.403125 8.795903 7.649490 8.767225 37 H 6.553304 5.577673 7.656605 6.836494 7.786932 38 H 6.978575 5.312999 7.832422 6.386059 7.580454 39 H 8.873565 7.092422 9.763118 8.169985 9.456328 40 H 11.188940 10.286187 12.429103 11.619816 12.634216 41 H 11.280965 9.559386 12.219593 10.643002 11.935770 42 H 9.202442 8.555363 10.313703 9.738854 10.565151 43 H 2.923119 4.331288 4.262451 5.333450 5.311678 44 H 9.619114 8.170859 10.320247 8.979317 10.031803 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388479 3.254112 0.000000 34 H 10.032171 2.624876 1.777956 0.000000 35 H 8.326750 3.063759 4.292573 4.775865 0.000000 36 H 10.050943 2.499862 4.737024 4.549366 1.775348 37 H 9.100894 2.477808 4.869333 4.902254 1.773625 38 H 8.746981 4.050810 2.622737 3.475658 3.514517 39 H 10.606932 4.337828 4.556491 4.591402 3.577352 40 H 13.994365 4.506904 6.160136 4.655485 6.452809 41 H 13.083755 5.824360 6.625313 6.122599 5.582454 42 H 11.832888 4.954399 3.585672 2.555282 6.887872 43 H 6.648889 5.159655 4.729053 5.470121 5.943552 44 H 11.002279 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939118 7.127618 6.753682 46 H 4.603572 5.596177 4.531202 6.060532 3.866372 47 H 2.682162 8.978485 7.733185 9.167158 8.252331 48 H 2.681942 8.070492 6.731961 8.385291 6.132789 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017899 4.842629 0.000000 39 H 3.204866 4.743396 2.432496 0.000000 40 H 4.946898 6.149109 6.084097 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468374 7.230135 4.530913 5.380122 4.748305 43 H 6.824788 5.582180 6.726578 8.406957 9.393124 44 H 7.344237 8.397216 3.696229 4.729294 7.238566 45 H 8.043313 6.772258 7.496545 9.374206 11.223470 46 H 5.570016 4.956470 4.420885 6.082799 9.537918 47 H 9.782852 8.574500 8.855647 10.817121 13.327626 48 H 7.892363 7.243015 6.477584 8.146218 11.963317 41 42 43 44 45 41 H 0.000000 42 H 6.270296 0.000000 43 H 10.538360 7.691123 0.000000 44 H 5.901004 4.174065 9.359463 0.000000 45 H 11.715426 9.233401 2.257620 10.081297 0.000000 46 H 8.546954 8.024712 4.805788 7.450274 4.302904 47 H 13.267616 11.113147 4.708524 11.232280 2.452906 48 H 10.589119 10.151391 6.355256 8.959158 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349652893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2263 2136. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000611 -0.000003325 -0.000002382 2 9 0.000000457 -0.000002865 -0.000000777 3 9 -0.000000055 0.000000825 -0.000000197 4 8 -0.000000259 0.000001540 0.000000662 5 7 -0.000000218 -0.000001285 0.000003279 6 7 0.000000092 -0.000000137 -0.000001430 7 7 -0.000000413 0.000000320 0.000003991 8 7 -0.000000407 -0.000001610 0.000005799 9 7 -0.000000455 0.000003453 0.000000012 10 6 -0.000000005 -0.000000066 0.000000039 11 6 0.000000344 -0.000000541 -0.000001783 12 6 0.000000073 -0.000001658 0.000001426 13 6 0.000000016 0.000000178 0.000000055 14 6 0.000000208 0.000001129 -0.000003096 15 6 0.000000381 -0.000001072 -0.000001853 16 6 0.000000178 -0.000001217 -0.000000433 17 6 -0.000000280 0.000001820 0.000000344 18 6 0.000000323 -0.000001008 -0.000001763 19 6 0.000000182 -0.000001052 -0.000000522 20 6 -0.000000301 0.000002060 0.000000308 21 6 -0.000000304 -0.000002159 0.000004221 22 6 0.000000598 -0.000002787 -0.000002066 23 6 -0.000000082 0.000000607 -0.000000112 24 6 0.000000158 -0.000000081 -0.000001295 25 6 -0.000000683 0.000000052 0.000005653 26 6 0.000000277 -0.000000934 -0.000001488 27 6 -0.000000130 0.000001687 -0.000000735 28 6 0.000000140 -0.000000012 -0.000001193 29 6 -0.000000277 0.000002605 -0.000000403 30 6 -0.000000160 0.000001751 -0.000000622 31 6 -0.000000282 0.000002710 -0.000000280 32 1 0.000000458 -0.000001603 -0.000002301 33 1 0.000000043 -0.000001629 0.000001538 34 1 0.000000237 -0.000002858 0.000001012 35 1 0.000000013 0.000002220 -0.000002690 36 1 0.000000163 0.000001509 -0.000003188 37 1 0.000000403 0.000000726 -0.000004469 38 1 -0.000000436 0.000001617 0.000001943 39 1 -0.000000443 0.000002932 0.000000690 40 1 0.000000372 -0.000002174 -0.000000845 41 1 -0.000000478 0.000003343 0.000000587 42 1 0.000000044 -0.000003591 0.000003792 43 1 0.000000771 -0.000003791 -0.000002261 44 1 -0.000000866 0.000001048 0.000006646 45 1 0.000000488 -0.000002314 -0.000001914 46 1 -0.000000230 0.000002345 -0.000000591 47 1 0.000000238 -0.000000693 -0.000001319 48 1 -0.000000503 0.000003985 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000023 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 19 20 21 93 DE= -1.34D-10 DEPred=-1.32D-11 R= 1.02D+01 Trust test= 1.02D+01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00241 0.00297 0.00333 0.00535 Eigenvalues --- 0.00697 0.00965 0.01412 0.01435 0.01477 Eigenvalues --- 0.01751 0.01766 0.01951 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02133 Eigenvalues --- 0.02142 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02408 Eigenvalues --- 0.02446 0.02670 0.02938 0.03763 0.04719 Eigenvalues --- 0.04816 0.04947 0.05355 0.05506 0.05623 Eigenvalues --- 0.05625 0.05839 0.05893 0.06571 0.07238 Eigenvalues --- 0.07949 0.08273 0.08400 0.09411 0.12570 Eigenvalues --- 0.14002 0.14928 0.15648 0.15990 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16032 Eigenvalues --- 0.16060 0.16096 0.16119 0.16441 0.17135 Eigenvalues --- 0.17767 0.18895 0.19582 0.20226 0.21996 Eigenvalues --- 0.22444 0.22764 0.23068 0.24007 0.24034 Eigenvalues --- 0.24250 0.24391 0.24887 0.24959 0.25017 Eigenvalues --- 0.25109 0.25624 0.25790 0.26216 0.26479 Eigenvalues --- 0.27991 0.28350 0.28979 0.29438 0.30731 Eigenvalues --- 0.31526 0.32137 0.33025 0.34385 0.34445 Eigenvalues --- 0.34548 0.34677 0.34748 0.34870 0.35161 Eigenvalues --- 0.35396 0.35435 0.35472 0.35541 0.35632 Eigenvalues --- 0.35664 0.35709 0.35860 0.36008 0.36170 Eigenvalues --- 0.36293 0.40850 0.41298 0.41386 0.41776 Eigenvalues --- 0.42195 0.42852 0.44056 0.44351 0.45251 Eigenvalues --- 0.45704 0.46293 0.46416 0.46928 0.47139 Eigenvalues --- 0.47223 0.48287 0.48649 0.49813 0.50913 Eigenvalues --- 0.51343 0.53109 0.53742 0.55567 0.59764 Eigenvalues --- 0.62003 0.63714 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.40087987D-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: 0.61787 0.38213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.755348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779799 2.571936 2 9 0 -3.577694 -1.139210 1.743112 3 9 0 -7.049516 -1.127861 -1.420465 4 8 0 -0.882469 0.274166 -1.279907 5 7 0 -2.122126 2.064591 0.712168 6 7 0 1.551501 -1.020739 0.240375 7 7 0 -1.799247 2.770891 -0.407740 8 7 0 -3.447473 3.818503 0.734404 9 7 0 8.667868 0.997756 -1.656628 10 6 0 -1.573647 -0.217555 -0.146181 11 6 0 -0.893206 -1.575610 0.259521 12 6 0 -1.443061 0.809676 1.014521 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817698 -2.546682 -0.933205 15 6 0 0.479825 -1.401654 0.870028 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547702 -0.259429 -1.777332 18 6 0 2.665981 -0.992366 1.062384 19 6 0 -5.327032 -1.140552 0.184221 20 6 0 -4.884654 -0.475830 -2.111449 21 6 0 -3.105025 2.705779 1.373431 22 6 0 2.426222 -1.373311 2.361539 23 6 0 -5.752033 -0.912988 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625301 3.807669 -0.347712 26 6 0 5.140658 -0.577545 1.264737 27 6 0 4.032659 -0.150480 -0.843012 28 6 0 6.350615 -0.175561 0.717263 29 6 0 5.237882 0.253473 -1.401962 30 6 0 6.408407 0.244287 -0.624112 31 6 0 7.654306 0.659637 -1.193583 32 1 0 -1.532780 -2.017346 1.027973 33 1 0 -0.384596 1.023917 1.175026 34 1 0 -1.874205 0.421606 1.936217 35 1 0 -0.168682 -2.145068 -1.712382 36 1 0 -1.810727 -2.717974 -1.355548 37 1 0 -0.414593 -3.508372 -0.604827 38 1 0 -1.072618 1.231540 -1.347326 39 1 0 -2.850941 0.073850 -2.536593 40 1 0 -6.007275 -1.482878 0.954266 41 1 0 -5.250594 -0.311706 -3.118333 42 1 0 -3.526834 2.336752 2.297463 43 1 0 3.115725 -1.435885 3.190227 44 1 0 -2.626797 4.576578 -1.107816 45 1 0 5.120117 -0.901424 2.299385 46 1 0 3.127983 -0.143647 -1.438550 47 1 0 7.252032 -0.185667 1.319907 48 1 0 5.279130 0.576713 -2.436353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154509 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820517 7 N 6.013195 4.803949 6.617493 2.799070 1.362829 8 N 7.242632 5.060965 6.487271 4.816536 2.198464 9 N 9.384216 12.887151 15.862226 9.585116 11.098348 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742049 2.980882 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433465 2.951292 14 C 3.921292 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043819 3.891533 6.169414 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228122 6.633312 25 C 7.157714 5.454375 6.714457 4.048715 2.101155 26 C 4.723087 8.749512 12.494539 6.593837 7.748177 27 C 4.999937 8.098339 11.140168 4.952746 6.723579 28 C 6.100934 10.027576 13.602951 7.517210 8.763883 29 C 6.319801 9.462845 12.364813 6.121603 7.868889 30 C 6.794755 10.355676 13.551113 7.320371 8.824350 31 C 8.222136 11.748099 14.813812 8.545909 10.059046 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336453 3.898425 7.469129 2.614709 2.077559 34 H 3.494497 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961739 2.559144 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803858 4.596841 7.096077 3.870689 5.975622 38 H 5.272825 4.631055 6.426153 0.978400 2.457023 39 H 6.527046 4.507279 4.507537 2.343985 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952673 3.520257 6.183513 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236340 6.769726 44 H 8.089683 6.457726 7.224875 4.645755 3.142787 45 H 4.451946 8.718824 12.727472 7.086916 7.985399 46 H 4.934415 7.488672 10.224994 4.035277 6.088148 47 H 6.797115 10.879858 14.592178 8.552227 9.659599 48 H 7.142877 9.942618 12.487319 6.276480 8.179582 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975103 2.262440 0.000000 9 N 7.636468 10.689445 12.667089 0.000000 10 C 3.249781 3.008342 4.536124 10.423390 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459508 1.555469 13 C 4.698921 3.474842 4.471521 11.875765 1.542525 14 C 3.052686 5.432875 7.086058 10.151963 2.572100 15 C 1.300018 4.923108 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767714 12.973167 2.584762 17 C 5.536479 3.757089 4.790448 12.280686 2.561114 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879805 5.300479 5.331761 14.276496 3.879303 20 C 6.874015 4.792031 5.348426 13.639984 3.858983 21 C 6.070749 2.209495 1.328074 12.275978 3.633212 22 C 2.321374 6.534363 8.006422 7.792675 4.860388 23 C 7.429753 5.449903 5.579720 14.555875 4.346148 24 C 2.464449 6.721048 8.614855 5.408938 5.583197 25 C 6.411321 1.326980 1.359066 11.710873 4.165215 26 C 3.758695 7.884889 9.662427 4.843259 6.870383 27 C 2.843805 6.537201 8.613562 4.844128 5.649844 28 C 4.896248 8.738847 10.580896 3.518763 7.971274 29 C 4.232056 7.539698 9.628546 3.519036 6.942318 30 C 5.092855 8.590467 10.571611 2.595953 8.009675 31 C 6.490311 9.718261 11.702353 1.164493 9.328538 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966928 2.749236 4.169541 9.485044 2.168106 34 H 4.085548 3.319472 3.931722 11.152390 2.198919 35 H 2.834855 5.341113 7.231971 9.378970 2.853457 36 H 4.090495 5.570109 7.054953 11.121972 2.787628 37 H 3.281494 6.433137 8.042076 10.193261 3.518982 38 H 3.805201 1.944329 4.082391 9.748199 1.947732 39 H 5.318944 3.593342 5.007764 11.589258 2.725888 40 H 7.606464 6.136539 5.891142 15.110597 4.740156 41 H 7.619195 5.362976 5.929034 14.056132 4.728900 42 H 6.426028 3.239006 2.155235 12.889473 4.038666 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113772 2.106051 2.154522 11.860802 5.001758 45 H 4.121745 8.288065 9.906083 5.643002 7.159255 46 H 2.464422 5.816759 7.978532 5.660450 4.876576 47 H 5.861637 9.677378 11.439213 3.502120 8.946677 48 H 4.859213 7.683300 9.834455 3.502684 7.268858 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946032 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601774 7.088207 5.364999 3.598146 25 C 5.687581 3.498761 4.298559 6.632345 6.185608 26 C 6.197912 6.732930 8.383772 6.649094 4.749560 27 C 5.245067 5.861386 7.107410 5.410719 4.137944 28 C 7.392064 7.861325 9.489637 7.728581 5.999401 29 C 6.610319 7.126272 8.378310 6.688098 5.526346 30 C 7.576700 8.040543 9.494649 7.752524 6.331640 31 C 8.953647 9.362709 10.795382 9.062181 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752839 3.809389 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975232 6.451710 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385580 6.903191 8.649378 6.958028 4.881147 46 H 4.593900 5.274544 6.268409 4.647402 3.731602 47 H 8.330742 8.757204 10.470486 8.704679 6.895202 48 H 7.070924 7.559805 8.627087 7.013299 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349222 6.861308 4.598457 5.043224 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310735 9.222837 25 C 4.978010 4.408619 7.281921 5.662791 5.154008 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161643 7.638501 2.491409 9.467802 9.012949 28 C 10.367332 10.208169 3.789829 11.729568 11.589781 29 C 9.484161 8.808545 3.773566 10.773890 10.173544 30 C 10.516461 10.035325 4.287113 11.844480 11.413324 31 C 11.863792 11.254795 5.718557 13.177790 12.623679 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123650 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372618 4.150127 3.879126 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046104 2.921290 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831620 7.138585 4.449512 5.403036 43 H 7.626204 8.394162 2.219616 8.966796 9.645493 44 H 5.868318 4.968227 7.983508 6.453387 5.624235 45 H 9.290557 9.600149 2.749768 10.661802 10.942213 46 H 7.405571 6.685278 2.681127 8.666861 8.047700 47 H 11.295335 11.235327 4.663577 12.666272 12.615765 48 H 9.823517 8.890805 4.640229 11.059253 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838269 2.544370 9.852543 0.000000 25 C 2.099198 7.726608 5.714543 7.954388 0.000000 26 C 8.875997 3.033873 11.155521 1.407326 9.063124 27 C 8.001087 3.787494 9.818239 1.406719 7.761488 28 C 9.906655 4.420306 12.263356 2.432158 9.877618 29 C 9.128018 4.971499 11.055266 2.432744 8.693296 30 C 10.027688 5.233406 12.225405 2.812985 9.715038 31 C 11.248976 6.641132 13.498467 4.244445 10.784058 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880105 6.150101 4.678645 3.884426 34 H 2.655013 4.679348 5.114031 6.091566 4.152818 35 H 6.455623 4.891417 5.748380 4.940920 6.582733 36 H 6.208030 5.794531 4.341405 6.430613 6.653065 37 H 7.054616 4.629043 5.957239 5.383770 7.647077 38 H 3.702241 5.725627 5.152479 5.656118 3.169620 39 H 4.720159 7.344005 3.376333 7.484914 4.333995 40 H 5.113081 8.550806 2.165304 10.020296 6.412705 41 H 5.821050 9.491549 2.147123 9.899200 5.615848 42 H 1.080712 7.014809 5.213909 8.232116 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542283 6.316847 8.513526 1.081194 45 H 9.028969 2.735619 11.396904 2.167918 9.443208 46 H 7.407891 4.055270 8.919005 2.150473 7.064212 47 H 10.753231 5.077789 13.250780 3.414148 10.783756 48 H 9.452060 5.912821 11.208973 3.415002 8.790991 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753361 4.996382 6.856483 6.232713 7.070333 34 H 7.117408 6.553049 8.336073 7.858340 8.671124 35 H 6.285655 4.731327 7.230723 5.922862 7.081768 36 H 7.731047 6.403115 8.795903 7.649480 8.767220 37 H 6.553306 5.577653 7.656604 6.836474 7.786921 38 H 6.978571 5.313018 7.832422 6.386079 7.580464 39 H 8.873560 7.092425 9.763114 8.169988 9.456328 40 H 11.188942 10.286193 12.429106 11.619823 12.634221 41 H 11.280961 9.559386 12.219589 10.643002 11.935768 42 H 9.202449 8.555399 10.313716 9.738894 10.565180 43 H 2.923117 4.331288 4.262450 5.333450 5.311677 44 H 9.619113 8.170897 10.320254 8.979361 10.031830 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388501 3.254110 0.000000 34 H 10.032190 2.624874 1.777956 0.000000 35 H 8.326744 3.063759 4.292576 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100882 2.477809 4.869335 4.902254 1.773625 38 H 8.746994 4.050810 2.622736 3.475658 3.514519 39 H 10.606933 4.337831 4.556490 4.591402 3.577350 40 H 13.994371 4.506905 6.160136 4.655486 6.452803 41 H 13.083753 5.824362 6.625312 6.122599 5.582449 42 H 11.832920 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470120 5.943555 44 H 11.002311 7.017001 4.781237 5.205413 7.182503 45 H 4.589102 6.864605 5.939106 7.127611 6.753689 46 H 4.603572 5.596177 4.531246 6.060565 3.866351 47 H 2.682162 8.978485 7.733186 9.167160 8.252334 48 H 2.681942 8.070491 6.732001 8.385323 6.132771 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432495 0.000000 40 H 4.946890 6.149105 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380117 4.748299 43 H 6.824790 5.582184 6.726571 8.406953 9.393128 44 H 7.344237 8.397217 3.696230 4.729292 7.238565 45 H 8.043319 6.772269 7.496533 9.374198 11.223470 46 H 5.570000 4.956441 4.420916 6.082806 9.537926 47 H 9.782854 8.574503 8.855642 10.817116 13.327628 48 H 7.892349 7.242989 6.477613 8.146224 11.963325 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538358 7.691125 0.000000 44 H 5.901000 4.174065 9.359457 0.000000 45 H 11.715420 9.233393 2.257617 10.081280 0.000000 46 H 8.546956 8.024759 4.805789 7.450328 4.302904 47 H 13.267611 11.113153 4.708522 11.232278 2.452906 48 H 10.589120 10.151441 6.355256 8.959219 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347358948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2264 2099. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000660 -0.000003329 -0.000002349 2 9 0.000000434 -0.000002853 -0.000000817 3 9 -0.000000097 0.000000818 -0.000000198 4 8 -0.000000272 0.000001547 0.000000613 5 7 -0.000000176 -0.000001301 0.000003188 6 7 0.000000192 -0.000000137 -0.000001438 7 7 -0.000000504 0.000000231 0.000004093 8 7 -0.000000457 -0.000001460 0.000005734 9 7 -0.000000478 0.000003451 0.000000027 10 6 0.000000015 -0.000000072 0.000000142 11 6 0.000000222 -0.000000443 -0.000001802 12 6 0.000000032 -0.000001561 0.000001457 13 6 -0.000000059 0.000000173 -0.000000025 14 6 0.000000218 0.000001079 -0.000003141 15 6 0.000000396 -0.000001091 -0.000001864 16 6 0.000000212 -0.000001244 -0.000000380 17 6 -0.000000273 0.000001805 0.000000377 18 6 0.000000280 -0.000001006 -0.000001687 19 6 0.000000199 -0.000001051 -0.000000482 20 6 -0.000000284 0.000002061 0.000000310 21 6 -0.000000163 -0.000002320 0.000004264 22 6 0.000000612 -0.000002810 -0.000002088 23 6 -0.000000053 0.000000633 -0.000000157 24 6 0.000000157 -0.000000094 -0.000001282 25 6 -0.000000635 0.000000048 0.000005654 26 6 0.000000261 -0.000000949 -0.000001490 27 6 -0.000000164 0.000001688 -0.000000727 28 6 0.000000119 -0.000000087 -0.000001007 29 6 -0.000000392 0.000002622 -0.000000477 30 6 -0.000000218 0.000001750 -0.000000608 31 6 -0.000000091 0.000002765 -0.000000380 32 1 0.000000453 -0.000001605 -0.000002308 33 1 0.000000020 -0.000001623 0.000001558 34 1 0.000000253 -0.000002864 0.000000986 35 1 0.000000022 0.000002232 -0.000002693 36 1 0.000000171 0.000001513 -0.000003172 37 1 0.000000406 0.000000728 -0.000004459 38 1 -0.000000398 0.000001611 0.000001929 39 1 -0.000000442 0.000002917 0.000000707 40 1 0.000000360 -0.000002173 -0.000000841 41 1 -0.000000491 0.000003340 0.000000583 42 1 0.000000019 -0.000003591 0.000003817 43 1 0.000000722 -0.000003788 -0.000002309 44 1 -0.000000871 0.000001068 0.000006616 45 1 0.000000527 -0.000002311 -0.000001952 46 1 -0.000000212 0.000002367 -0.000000577 47 1 0.000000262 -0.000000703 -0.000001336 48 1 -0.000000491 0.000004019 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001810 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 0.000000026 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 19 20 21 94 DE= -2.27D-11 DEPred=-4.76D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00241 0.00291 0.00326 0.00529 Eigenvalues --- 0.00695 0.00965 0.01412 0.01438 0.01480 Eigenvalues --- 0.01750 0.01775 0.01953 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02134 Eigenvalues --- 0.02142 0.02149 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02406 Eigenvalues --- 0.02446 0.02668 0.02940 0.03768 0.04628 Eigenvalues --- 0.04805 0.04917 0.05346 0.05503 0.05593 Eigenvalues --- 0.05624 0.05826 0.05908 0.06568 0.07237 Eigenvalues --- 0.07972 0.08275 0.08399 0.09411 0.12504 Eigenvalues --- 0.13955 0.14831 0.15556 0.15991 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16033 Eigenvalues --- 0.16056 0.16097 0.16119 0.16427 0.17141 Eigenvalues --- 0.17775 0.18893 0.19479 0.20219 0.21987 Eigenvalues --- 0.22445 0.22753 0.23000 0.23982 0.23996 Eigenvalues --- 0.24255 0.24388 0.24889 0.24944 0.25004 Eigenvalues --- 0.25108 0.25621 0.25789 0.26204 0.26470 Eigenvalues --- 0.28014 0.28364 0.28934 0.29461 0.30672 Eigenvalues --- 0.31374 0.32147 0.33314 0.34378 0.34445 Eigenvalues --- 0.34549 0.34696 0.34742 0.34863 0.35159 Eigenvalues --- 0.35375 0.35435 0.35469 0.35541 0.35632 Eigenvalues --- 0.35669 0.35706 0.35867 0.36015 0.36195 Eigenvalues --- 0.36312 0.40833 0.41291 0.41351 0.41731 Eigenvalues --- 0.42180 0.42849 0.44065 0.44327 0.45285 Eigenvalues --- 0.45707 0.46294 0.46361 0.46953 0.47138 Eigenvalues --- 0.47204 0.48274 0.48619 0.49780 0.50743 Eigenvalues --- 0.51320 0.53034 0.53722 0.55578 0.59761 Eigenvalues --- 0.62165 0.63615 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.09295036D-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: 0.40391 0.59609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 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0.00000 0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 -0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 D86 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09235 0.00000 0.00001 0.00000 0.00001 -3.09234 D90 0.04977 0.00000 0.00001 0.00000 0.00001 0.04978 D91 0.05060 0.00000 0.00001 0.00000 0.00001 0.05062 D92 -3.09046 0.00000 0.00001 0.00000 0.00001 -3.09045 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 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3.14014 D116 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.741536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779805 2.571935 2 9 0 -3.577693 -1.139206 1.743115 3 9 0 -7.049518 -1.127860 -1.420459 4 8 0 -0.882469 0.274160 -1.279911 5 7 0 -2.122122 2.064591 0.712163 6 7 0 1.551500 -1.020741 0.240376 7 7 0 -1.799243 2.770888 -0.407747 8 7 0 -3.447465 3.818506 0.734398 9 7 0 8.667865 0.997768 -1.656624 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575612 0.259521 12 6 0 -1.443058 0.809676 1.014517 13 6 0 -3.058494 -0.466916 -0.481490 14 6 0 -0.817699 -2.546686 -0.933203 15 6 0 0.479824 -1.401657 0.870028 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547703 -0.259433 -1.777332 18 6 0 2.665980 -0.992368 1.062385 19 6 0 -5.327032 -1.140549 0.184225 20 6 0 -4.884655 -0.475833 -2.111447 21 6 0 -3.105018 2.705783 1.373427 22 6 0 2.426221 -1.373316 2.361539 23 6 0 -5.752034 -0.912988 -1.119041 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625295 3.807668 -0.347720 26 6 0 5.140659 -0.577557 1.264734 27 6 0 4.032655 -0.150465 -0.843007 28 6 0 6.350615 -0.175570 0.717261 29 6 0 5.237877 0.253492 -1.401956 30 6 0 6.408404 0.244293 -0.624109 31 6 0 7.654302 0.659646 -1.193580 32 1 0 -1.532782 -2.017347 1.027974 33 1 0 -0.384593 1.023916 1.175021 34 1 0 -1.874202 0.421608 1.936215 35 1 0 -0.168683 -2.145074 -1.712380 36 1 0 -1.810728 -2.717978 -1.355547 37 1 0 -0.414595 -3.508375 -0.604823 38 1 0 -1.072617 1.231535 -1.347331 39 1 0 -2.850942 0.073843 -2.536594 40 1 0 -6.007275 -1.482872 0.954272 41 1 0 -5.250596 -0.311711 -3.118331 42 1 0 -3.526826 2.336759 2.297460 43 1 0 3.115725 -1.435890 3.190227 44 1 0 -2.626791 4.576575 -1.107826 45 1 0 5.120120 -0.901449 2.299379 46 1 0 3.127976 -0.143622 -1.438541 47 1 0 7.252034 -0.185686 1.319902 48 1 0 5.279122 0.576743 -2.436343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154512 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148372 4.820514 7 N 6.013199 4.803949 6.617493 2.799070 1.362829 8 N 7.242635 5.060965 6.487274 4.816537 2.198464 9 N 9.384216 12.887147 15.862225 9.585113 11.098337 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436433 5.691536 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696607 21 C 6.043822 3.891533 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228122 6.633307 25 C 7.157718 5.454375 6.714458 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593839 7.748179 27 C 4.999936 8.098335 11.140167 4.952740 6.723564 28 C 6.100935 10.027575 13.602951 7.517211 8.763882 29 C 6.319801 9.462840 12.364811 6.121598 7.868873 30 C 6.794755 10.355672 13.551113 7.320369 8.824341 31 C 8.222136 11.748096 14.813811 8.545907 10.059036 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957173 6.961741 2.559143 5.235992 36 H 4.789107 3.900819 5.475182 3.133732 5.219708 37 H 3.803855 4.596843 7.096078 3.870688 5.975622 38 H 5.272828 4.631055 6.426153 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343984 3.879262 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520258 6.183516 4.903521 2.135518 43 H 2.455651 6.854487 11.166265 6.236342 6.769728 44 H 8.089687 6.457726 7.224876 4.645755 3.142787 45 H 4.451946 8.718825 12.727473 7.086921 7.985407 46 H 4.934414 7.488666 10.224991 4.035267 6.088125 47 H 6.797116 10.879858 14.592179 8.552230 9.659602 48 H 7.142876 9.942612 12.487317 6.276472 8.179560 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636467 10.689434 12.667074 0.000000 10 C 3.249780 3.008341 4.536125 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459500 1.555469 13 C 4.698921 3.474841 4.471523 11.875762 1.542525 14 C 3.052688 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923108 6.533919 8.898608 2.579053 16 C 5.544671 4.370978 4.767715 12.973164 2.584762 17 C 5.536479 3.757089 4.790450 12.280685 2.561114 18 C 1.385124 6.021761 7.786289 6.883042 4.476092 19 C 6.879805 5.300478 5.331762 14.276494 3.879303 20 C 6.874015 4.792030 5.348429 13.639984 3.858983 21 C 6.070745 2.209495 1.328074 12.275964 3.633212 22 C 2.321374 6.534365 8.006422 7.792675 4.860389 23 C 7.429753 5.449902 5.579722 14.555874 4.346148 24 C 2.464449 6.721044 8.614848 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710859 4.165216 26 C 3.758695 7.884892 9.662428 4.843259 6.870384 27 C 2.843805 6.537185 8.613544 4.844129 5.649839 28 C 4.896248 8.738847 10.580894 3.518764 7.971274 29 C 4.232056 7.539682 9.628526 3.519036 6.942313 30 C 5.092854 8.590458 10.571599 2.595953 8.009672 31 C 6.490311 9.718251 11.702339 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966924 2.749237 4.169541 9.485034 2.168106 34 H 4.085544 3.319472 3.931722 11.152382 2.198918 35 H 2.834856 5.341112 7.231972 9.378973 2.853457 36 H 4.090496 5.570108 7.054955 11.121975 2.787628 37 H 3.281496 6.433136 8.042077 10.193267 3.518982 38 H 3.805200 1.944329 4.082392 9.748194 1.947732 39 H 5.318944 3.593342 5.007766 11.589257 2.725888 40 H 7.606464 6.136538 5.891144 15.110595 4.740157 41 H 7.619196 5.362976 5.929038 14.056133 4.728900 42 H 6.426024 3.239006 2.155235 12.889459 4.038667 43 H 3.364635 7.402656 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860788 5.001758 45 H 4.121744 8.288075 9.906093 5.643002 7.159259 46 H 2.464422 5.816734 7.978506 5.660450 4.876567 47 H 5.861637 9.677382 11.439216 3.502120 8.946679 48 H 4.859213 7.683276 9.834427 3.502684 7.268851 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487076 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601770 7.088207 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732931 8.383773 6.649093 4.749560 27 C 5.245067 5.861374 7.107407 5.410725 4.137943 28 C 7.392064 7.861324 9.489638 7.728580 5.999401 29 C 6.610319 7.126260 8.378307 6.688103 5.526346 30 C 7.576700 8.040536 9.494647 7.752527 6.331640 31 C 8.953647 9.362701 10.795380 9.062184 7.744714 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385579 6.903198 8.649381 6.958024 4.881147 46 H 4.593901 5.274526 6.268403 4.647411 3.731602 47 H 8.330742 8.757205 10.470487 8.704677 6.895202 48 H 7.070924 7.559789 8.627081 7.013307 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349225 6.861304 4.598458 5.043226 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851902 1.474285 9.310734 9.222837 25 C 4.978010 4.408620 7.281918 5.662791 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161639 7.638499 2.491409 9.467799 9.012948 28 C 10.367331 10.208170 3.789829 11.729568 11.589782 29 C 9.484157 8.808542 3.773565 10.773887 10.173542 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863790 11.254794 5.718557 13.177788 12.623678 32 H 2.750837 3.875553 4.322194 3.984599 4.844304 33 H 4.150745 4.513163 3.658426 5.485827 5.770674 34 H 2.899344 4.129752 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039642 5.372619 4.150129 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921290 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831623 7.138581 4.449514 5.403039 43 H 7.626203 8.394162 2.219616 8.966795 9.645493 44 H 5.868318 4.968228 7.983506 6.453387 5.624236 45 H 9.290559 9.600152 2.749768 10.661803 10.942215 46 H 7.405566 6.685274 2.681126 8.666857 8.047697 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823511 8.890801 4.640229 11.059249 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838262 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714544 7.954383 0.000000 26 C 8.875998 3.033873 11.155522 1.407326 9.063126 27 C 8.001069 3.787493 9.818237 1.406719 7.761470 28 C 9.906652 4.420307 12.263356 2.432158 9.877618 29 C 9.128000 4.971499 11.055264 2.432744 8.693277 30 C 10.027676 5.233406 12.225404 2.812985 9.715027 31 C 11.248964 6.641132 13.498466 4.244445 10.784046 32 H 4.989912 4.226923 4.861211 5.705580 6.084153 33 H 3.204490 3.880106 6.150101 4.678639 3.884426 34 H 2.655013 4.679348 5.114031 6.091561 4.152818 35 H 6.455624 4.891417 5.748382 4.940921 6.582733 36 H 6.208032 5.794531 4.341407 6.430614 6.653065 37 H 7.054617 4.629041 5.957240 5.383773 7.647077 38 H 3.702241 5.725630 5.152479 5.656116 3.169620 39 H 4.720161 7.344006 3.376333 7.484915 4.333997 40 H 5.113083 8.550805 2.165304 10.020295 6.412705 41 H 5.821053 9.491549 2.147122 9.899201 5.615850 42 H 1.080712 7.014808 5.213912 8.232109 3.158055 43 H 7.691025 1.079840 9.873214 2.951863 8.542323 44 H 3.144070 8.542285 6.316848 8.513521 1.081194 45 H 9.028977 2.735620 11.396906 2.167918 9.443219 46 H 7.407867 4.055270 8.919001 2.150473 7.064185 47 H 10.753232 5.077789 13.250781 3.414148 10.783760 48 H 9.452036 5.912821 11.208970 3.415002 8.790963 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753362 4.996367 6.856481 6.232698 7.070325 34 H 7.117408 6.553037 8.336071 7.858328 8.671117 35 H 6.285653 4.731333 7.230722 5.922868 7.081771 36 H 7.731045 6.403120 8.795902 7.649485 8.767222 37 H 6.553304 5.577663 7.656603 6.836483 7.786925 38 H 6.978574 5.313009 7.832423 6.386069 7.580460 39 H 8.873562 7.092422 9.763116 8.169986 9.456328 40 H 11.188942 10.286190 12.429105 11.619820 12.634219 41 H 11.280963 9.559385 12.219591 10.643001 11.935768 42 H 9.202448 8.555382 10.313712 9.738876 10.565168 43 H 2.923118 4.331288 4.262450 5.333450 5.311677 44 H 9.619117 8.170879 10.320254 8.979341 10.031820 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388492 3.254111 0.000000 34 H 10.032182 2.624875 1.777956 0.000000 35 H 8.326746 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549365 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746989 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337829 4.556490 4.591402 3.577350 40 H 13.994369 4.506905 6.160136 4.655486 6.452806 41 H 13.083753 5.824361 6.625312 6.122599 5.582451 42 H 11.832907 4.954396 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470120 5.943554 44 H 11.002298 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939114 7.127617 6.753684 46 H 4.603572 5.596177 4.531224 6.060548 3.866362 47 H 2.682163 8.978485 7.733188 9.167161 8.252332 48 H 2.681942 8.070491 6.731982 8.385307 6.132780 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743397 2.432496 0.000000 40 H 4.946893 6.149107 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468370 7.230133 4.530913 5.380119 4.748301 43 H 6.824789 5.582183 6.726574 8.406954 9.393127 44 H 7.344237 8.397217 3.696230 4.729293 7.238564 45 H 8.043315 6.772262 7.496540 9.374202 11.223471 46 H 5.570008 4.956456 4.420900 6.082801 9.537922 47 H 9.782852 8.574499 8.855646 10.817118 13.327628 48 H 7.892356 7.243002 6.477599 8.146220 11.963321 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538359 7.691124 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715423 9.233400 2.257618 10.081291 0.000000 46 H 8.546954 8.024736 4.805788 7.450301 4.302904 47 H 13.267613 11.113153 4.708523 11.232283 2.452906 48 H 10.589118 10.151417 6.355256 8.959190 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348358924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3065 355. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3401 3186. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003314 -0.000002366 2 9 0.000000439 -0.000002856 -0.000000818 3 9 -0.000000094 0.000000821 -0.000000202 4 8 -0.000000260 0.000001543 0.000000629 5 7 -0.000000157 -0.000001364 0.000003246 6 7 0.000000156 -0.000000119 -0.000001462 7 7 -0.000000490 0.000000282 0.000004078 8 7 -0.000000398 -0.000001492 0.000005669 9 7 -0.000000431 0.000003463 0.000000003 10 6 0.000000006 -0.000000062 0.000000110 11 6 0.000000269 -0.000000483 -0.000001792 12 6 0.000000048 -0.000001586 0.000001435 13 6 -0.000000039 0.000000167 0.000000015 14 6 0.000000210 0.000001093 -0.000003118 15 6 0.000000358 -0.000001095 -0.000001848 16 6 0.000000208 -0.000001234 -0.000000386 17 6 -0.000000274 0.000001817 0.000000361 18 6 0.000000305 -0.000001031 -0.000001653 19 6 0.000000197 -0.000001050 -0.000000497 20 6 -0.000000292 0.000002062 0.000000302 21 6 -0.000000206 -0.000002250 0.000004213 22 6 0.000000596 -0.000002796 -0.000002089 23 6 -0.000000052 0.000000616 -0.000000132 24 6 0.000000151 -0.000000094 -0.000001300 25 6 -0.000000713 0.000000094 0.000005691 26 6 0.000000307 -0.000000930 -0.000001498 27 6 -0.000000124 0.000001701 -0.000000752 28 6 0.000000137 -0.000000028 -0.000001177 29 6 -0.000000269 0.000002617 -0.000000402 30 6 -0.000000165 0.000001752 -0.000000614 31 6 -0.000000326 0.000002692 -0.000000268 32 1 0.000000457 -0.000001607 -0.000002305 33 1 0.000000030 -0.000001630 0.000001549 34 1 0.000000246 -0.000002864 0.000000995 35 1 0.000000024 0.000002231 -0.000002699 36 1 0.000000162 0.000001511 -0.000003182 37 1 0.000000407 0.000000723 -0.000004463 38 1 -0.000000420 0.000001617 0.000001937 39 1 -0.000000444 0.000002927 0.000000699 40 1 0.000000365 -0.000002175 -0.000000842 41 1 -0.000000486 0.000003343 0.000000586 42 1 0.000000019 -0.000003606 0.000003830 43 1 0.000000732 -0.000003789 -0.000002298 44 1 -0.000000865 0.000001042 0.000006644 45 1 0.000000506 -0.000002307 -0.000001922 46 1 -0.000000229 0.000002352 -0.000000586 47 1 0.000000230 -0.000000694 -0.000001333 48 1 -0.000000501 0.000003992 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000001809 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 0.000000011 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 19 20 21 95 DE= 1.23D-11 DEPred=-3.74D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00241 0.00303 0.00335 0.00533 Eigenvalues --- 0.00696 0.00965 0.01411 0.01437 0.01478 Eigenvalues --- 0.01751 0.01768 0.01953 0.02006 0.02023 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02133 Eigenvalues --- 0.02143 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02408 Eigenvalues --- 0.02446 0.02665 0.02940 0.03764 0.04705 Eigenvalues --- 0.04811 0.04932 0.05351 0.05505 0.05616 Eigenvalues --- 0.05624 0.05836 0.05896 0.06571 0.07239 Eigenvalues --- 0.07940 0.08277 0.08400 0.09411 0.12549 Eigenvalues --- 0.14009 0.14893 0.15621 0.15990 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16033 Eigenvalues --- 0.16060 0.16099 0.16119 0.16440 0.17145 Eigenvalues --- 0.17766 0.18901 0.19543 0.20236 0.21991 Eigenvalues --- 0.22445 0.22762 0.23052 0.23997 0.24026 Eigenvalues --- 0.24257 0.24393 0.24890 0.24962 0.25017 Eigenvalues --- 0.25106 0.25627 0.25791 0.26213 0.26473 Eigenvalues --- 0.27989 0.28358 0.28969 0.29477 0.30717 Eigenvalues --- 0.31484 0.32092 0.33006 0.34388 0.34445 Eigenvalues --- 0.34549 0.34683 0.34746 0.34867 0.35164 Eigenvalues --- 0.35388 0.35435 0.35470 0.35541 0.35632 Eigenvalues --- 0.35668 0.35706 0.35855 0.36024 0.36170 Eigenvalues --- 0.36265 0.40862 0.41314 0.41352 0.41773 Eigenvalues --- 0.42196 0.42852 0.44072 0.44354 0.45264 Eigenvalues --- 0.45715 0.46294 0.46385 0.46945 0.47139 Eigenvalues --- 0.47210 0.48265 0.48618 0.49802 0.50878 Eigenvalues --- 0.51330 0.53083 0.53725 0.55589 0.59759 Eigenvalues --- 0.62009 0.63617 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.26894013D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86491 0.13509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.820516D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571936 2 9 0 -3.577694 -1.139208 1.743114 3 9 0 -7.049517 -1.127861 -1.420462 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240377 7 7 0 -1.799243 2.770889 -0.407745 8 7 0 -3.447468 3.818505 0.734398 9 7 0 8.667865 0.997764 -1.656626 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575612 0.259522 12 6 0 -1.443060 0.809676 1.014519 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817699 -2.546685 -0.933203 15 6 0 0.479824 -1.401656 0.870029 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547702 -0.259432 -1.777332 18 6 0 2.665980 -0.992368 1.062385 19 6 0 -5.327032 -1.140551 0.184223 20 6 0 -4.884654 -0.475832 -2.111448 21 6 0 -3.105021 2.705782 1.373427 22 6 0 2.426222 -1.373314 2.361540 23 6 0 -5.752033 -0.912988 -1.119043 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625296 3.807668 -0.347719 26 6 0 5.140659 -0.577555 1.264734 27 6 0 4.032655 -0.150468 -0.843008 28 6 0 6.350615 -0.175569 0.717261 29 6 0 5.237878 0.253488 -1.401957 30 6 0 6.408405 0.244291 -0.624111 31 6 0 7.654303 0.659643 -1.193582 32 1 0 -1.532781 -2.017346 1.027975 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168683 -2.145072 -1.712380 36 1 0 -1.810728 -2.717977 -1.355546 37 1 0 -0.414594 -3.508374 -0.604823 38 1 0 -1.072616 1.231536 -1.347329 39 1 0 -2.850941 0.073845 -2.536593 40 1 0 -6.007275 -1.482875 0.954269 41 1 0 -5.250594 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297460 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626791 4.576576 -1.107824 45 1 0 5.120121 -0.901446 2.299379 46 1 0 3.127977 -0.143626 -1.438542 47 1 0 7.252035 -0.185684 1.319901 48 1 0 5.279123 0.576738 -2.436345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820515 7 N 6.013197 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862225 9.585113 11.098340 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043822 3.891534 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633308 25 C 7.157717 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593838 7.748180 27 C 4.999936 8.098336 11.140166 4.952741 6.723567 28 C 6.100935 10.027577 13.602951 7.517210 8.763883 29 C 6.319801 9.462842 12.364811 6.121598 7.868877 30 C 6.794755 10.355674 13.551112 7.320369 8.824344 31 C 8.222136 11.748098 14.813810 8.545907 10.059039 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336456 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854488 11.166266 6.236341 6.769727 44 H 8.089685 6.457727 7.224877 4.645755 3.142787 45 H 4.451947 8.718826 12.727473 7.086920 7.985407 46 H 4.934414 7.488667 10.224991 4.035268 6.088129 47 H 6.797116 10.879859 14.592179 8.552229 9.659603 48 H 7.142876 9.942613 12.487316 6.276473 8.179565 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689436 12.667078 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790449 12.280684 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348428 13.639983 3.858983 21 C 6.070747 2.209495 1.328074 12.275969 3.633212 22 C 2.321374 6.534364 8.006423 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721045 8.614850 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710862 4.165216 26 C 3.758695 7.884892 9.662429 4.843259 6.870384 27 C 2.843805 6.537188 8.613547 4.844129 5.649840 28 C 4.896248 8.738847 10.580896 3.518764 7.971275 29 C 4.232056 7.539684 9.628530 3.519036 6.942314 30 C 5.092854 8.590460 10.571602 2.595953 8.009673 31 C 6.490311 9.718253 11.702343 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966926 2.749237 4.169541 9.485038 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341112 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193264 3.518982 38 H 3.805200 1.944328 4.082391 9.748194 1.947732 39 H 5.318944 3.593342 5.007764 11.589256 2.725888 40 H 7.606464 6.136540 5.891145 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056131 4.728900 42 H 6.426026 3.239006 2.155235 12.889464 4.038667 43 H 3.364635 7.402654 8.758724 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860790 5.001758 45 H 4.121744 8.288073 9.906093 5.643002 7.159259 46 H 2.464422 5.816738 7.978510 5.660450 4.876569 47 H 5.861637 9.677382 11.439218 3.502120 8.946679 48 H 4.859213 7.683280 9.834432 3.502684 7.268852 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474995 22 C 3.934210 4.642332 6.243916 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861377 7.107407 5.410723 4.137943 28 C 7.392064 7.861326 9.489638 7.728580 5.999401 29 C 6.610319 7.126263 8.378307 6.688102 5.526346 30 C 7.576700 8.040539 9.494647 7.752526 6.331640 31 C 8.953647 9.362704 10.795380 9.062182 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528000 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385579 6.903198 8.649381 6.958024 4.881148 46 H 4.593901 5.274530 6.268404 4.647410 3.731602 47 H 8.330742 8.757207 10.470487 8.704677 6.895202 48 H 7.070924 7.559793 8.627082 7.013305 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474285 9.310734 9.222837 25 C 4.978011 4.408620 7.281919 5.662792 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638498 2.491409 9.467799 9.012947 28 C 10.367332 10.208169 3.789829 11.729568 11.589781 29 C 9.484158 8.808542 3.773565 10.773887 10.173541 30 C 10.516459 10.035324 4.287113 11.844479 11.413322 31 C 11.863791 11.254794 5.718557 13.177789 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565928 3.870094 4.130782 5.587015 5.018566 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831621 7.138584 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290559 9.600151 2.749768 10.661804 10.942215 46 H 7.405567 6.685273 2.681126 8.666857 8.047697 47 H 11.295337 11.235329 4.663577 12.666273 12.615766 48 H 9.823512 8.890800 4.640229 11.059249 10.223299 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954384 0.000000 26 C 8.876000 3.033873 11.155522 1.407326 9.063126 27 C 8.001073 3.787493 9.818237 1.406719 7.761473 28 C 9.906655 4.420307 12.263356 2.432158 9.877618 29 C 9.128005 4.971499 11.055264 2.432744 8.693280 30 C 10.027680 5.233406 12.225404 2.812985 9.715030 31 C 11.248968 6.641132 13.498466 4.244445 10.784048 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678642 3.884426 34 H 2.655013 4.679349 5.114030 6.091564 4.152819 35 H 6.455623 4.891417 5.748381 4.940920 6.582732 36 H 6.208031 5.794531 4.341406 6.430614 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152479 5.656116 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333996 40 H 5.113083 8.550806 2.165304 10.020295 6.412706 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014810 5.213911 8.232112 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513521 1.081194 45 H 9.028978 2.735620 11.396906 2.167918 9.443218 46 H 7.407872 4.055270 8.919001 2.150473 7.064189 47 H 10.753235 5.077789 13.250781 3.414148 10.783760 48 H 9.452041 5.912821 11.208969 3.415002 8.790968 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753363 4.996371 6.856483 6.232703 7.070328 34 H 7.117410 6.553041 8.336074 7.858332 8.671120 35 H 6.285653 4.731331 7.230722 5.922867 7.081770 36 H 7.731045 6.403119 8.795902 7.649484 8.767221 37 H 6.553303 5.577661 7.656602 6.836481 7.786924 38 H 6.978573 5.313010 7.832423 6.386071 7.580460 39 H 8.873561 7.092422 9.763115 8.169985 9.456327 40 H 11.188943 10.286191 12.429106 11.619820 12.634219 41 H 11.280962 9.559384 12.219590 10.642999 11.935767 42 H 9.202451 8.555387 10.313716 9.738881 10.565173 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619116 8.170881 10.320254 8.979344 10.031821 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902254 1.773625 38 H 8.746989 4.050810 2.622736 3.475658 3.514519 39 H 10.606931 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506905 6.160136 4.655486 6.452804 41 H 13.083752 5.824362 6.625312 6.122599 5.582450 42 H 11.832912 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470122 5.943554 44 H 11.002300 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939114 7.127618 6.753685 46 H 4.603572 5.596177 4.531229 6.060552 3.866360 47 H 2.682163 8.978485 7.733190 9.167164 8.252332 48 H 2.681942 8.070491 6.731987 8.385312 6.132778 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149106 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748300 43 H 6.824789 5.582183 6.726572 8.406954 9.393128 44 H 7.344238 8.397216 3.696229 4.729292 7.238566 45 H 8.043315 6.772262 7.496538 9.374201 11.223472 46 H 5.570007 4.956453 4.420902 6.082801 9.537922 47 H 9.782852 8.574499 8.855645 10.817117 13.327629 48 H 7.892355 7.242999 6.477601 8.146220 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715422 9.233402 2.257618 10.081289 0.000000 46 H 8.546953 8.024741 4.805788 7.450304 4.302904 47 H 13.267612 11.113157 4.708523 11.232282 2.452906 48 H 10.589117 10.151423 6.355256 8.959194 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347814770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2992 291. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000675 -0.000003347 -0.000002350 2 9 0.000000456 -0.000002838 -0.000000805 3 9 -0.000000088 0.000000832 -0.000000179 4 8 -0.000000296 0.000001550 0.000000632 5 7 -0.000000161 -0.000001193 0.000003084 6 7 0.000000209 -0.000000071 -0.000001467 7 7 -0.000000602 0.000000145 0.000004137 8 7 -0.000000490 -0.000001394 0.000005819 9 7 -0.000000408 0.000003514 0.000000016 10 6 0.000000016 -0.000000041 0.000000103 11 6 0.000000247 -0.000000484 -0.000001819 12 6 0.000000019 -0.000001522 0.000001436 13 6 -0.000000026 0.000000164 -0.000000015 14 6 0.000000210 0.000001084 -0.000003125 15 6 0.000000361 -0.000001109 -0.000001826 16 6 0.000000219 -0.000001232 -0.000000388 17 6 -0.000000265 0.000001789 0.000000369 18 6 0.000000291 -0.000001035 -0.000001662 19 6 0.000000178 -0.000001025 -0.000000485 20 6 -0.000000288 0.000002045 0.000000310 21 6 -0.000000096 -0.000002370 0.000004305 22 6 0.000000595 -0.000002801 -0.000002117 23 6 -0.000000062 0.000000626 -0.000000165 24 6 0.000000159 -0.000000102 -0.000001283 25 6 -0.000000567 -0.000000032 0.000005564 26 6 0.000000278 -0.000000977 -0.000001518 27 6 -0.000000134 0.000001716 -0.000000733 28 6 0.000000139 -0.000000051 -0.000001169 29 6 -0.000000278 0.000002658 -0.000000403 30 6 -0.000000127 0.000001776 -0.000000635 31 6 -0.000000377 0.000002647 -0.000000260 32 1 0.000000454 -0.000001611 -0.000002296 33 1 0.000000020 -0.000001644 0.000001542 34 1 0.000000254 -0.000002873 0.000001008 35 1 0.000000025 0.000002228 -0.000002693 36 1 0.000000165 0.000001516 -0.000003179 37 1 0.000000402 0.000000725 -0.000004458 38 1 -0.000000410 0.000001602 0.000001930 39 1 -0.000000448 0.000002907 0.000000698 40 1 0.000000362 -0.000002162 -0.000000835 41 1 -0.000000485 0.000003333 0.000000590 42 1 0.000000023 -0.000003577 0.000003839 43 1 0.000000728 -0.000003793 -0.000002299 44 1 -0.000000888 0.000001085 0.000006611 45 1 0.000000511 -0.000002332 -0.000001936 46 1 -0.000000230 0.000002368 -0.000000582 47 1 0.000000236 -0.000000711 -0.000001335 48 1 -0.000000507 0.000004017 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006611 RMS 0.000001810 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 0.000000064 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 19 20 21 96 Trust test= 0.00D+00 RLast= 5.09D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00244 0.00302 0.00402 0.00559 Eigenvalues --- 0.00698 0.00965 0.01407 0.01437 0.01490 Eigenvalues --- 0.01746 0.01769 0.01944 0.02005 0.02023 Eigenvalues --- 0.02081 0.02087 0.02106 0.02125 0.02134 Eigenvalues --- 0.02145 0.02147 0.02162 0.02170 0.02191 Eigenvalues --- 0.02202 0.02227 0.02236 0.02283 0.02407 Eigenvalues --- 0.02447 0.02675 0.02951 0.03767 0.04507 Eigenvalues --- 0.04769 0.04911 0.05338 0.05502 0.05571 Eigenvalues --- 0.05623 0.05813 0.05929 0.06568 0.07242 Eigenvalues --- 0.07961 0.08260 0.08402 0.09409 0.12479 Eigenvalues --- 0.13710 0.14743 0.15467 0.15991 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16033 Eigenvalues --- 0.16054 0.16099 0.16116 0.16402 0.17096 Eigenvalues --- 0.17765 0.18863 0.19415 0.20259 0.21968 Eigenvalues --- 0.22444 0.22726 0.22962 0.23967 0.23980 Eigenvalues --- 0.24248 0.24379 0.24876 0.24891 0.24997 Eigenvalues --- 0.25107 0.25627 0.25778 0.26201 0.26471 Eigenvalues --- 0.27960 0.28351 0.28906 0.29483 0.30612 Eigenvalues --- 0.31113 0.32101 0.33172 0.34379 0.34446 Eigenvalues --- 0.34549 0.34685 0.34741 0.34855 0.35160 Eigenvalues --- 0.35321 0.35434 0.35468 0.35541 0.35630 Eigenvalues --- 0.35664 0.35701 0.35847 0.35999 0.36181 Eigenvalues --- 0.36273 0.40744 0.41217 0.41333 0.41737 Eigenvalues --- 0.42167 0.42844 0.44076 0.44238 0.45245 Eigenvalues --- 0.45696 0.46295 0.46342 0.46938 0.47138 Eigenvalues --- 0.47194 0.48247 0.48588 0.49754 0.50640 Eigenvalues --- 0.51316 0.52993 0.53709 0.55590 0.59712 Eigenvalues --- 0.62029 0.63559 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.13423969D-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: 0.05948 0.94052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.423936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779805 2.571935 2 9 0 -3.577693 -1.139206 1.743115 3 9 0 -7.049519 -1.127859 -1.420459 4 8 0 -0.882469 0.274160 -1.279911 5 7 0 -2.122122 2.064591 0.712162 6 7 0 1.551500 -1.020741 0.240376 7 7 0 -1.799243 2.770888 -0.407748 8 7 0 -3.447465 3.818506 0.734397 9 7 0 8.667864 0.997769 -1.656623 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575613 0.259521 12 6 0 -1.443058 0.809676 1.014517 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546686 -0.933204 15 6 0 0.479824 -1.401657 0.870028 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547703 -0.259433 -1.777331 18 6 0 2.665980 -0.992369 1.062385 19 6 0 -5.327033 -1.140549 0.184226 20 6 0 -4.884656 -0.475833 -2.111446 21 6 0 -3.105018 2.705784 1.373426 22 6 0 2.426221 -1.373316 2.361539 23 6 0 -5.752034 -0.912987 -1.119040 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625294 3.807668 -0.347721 26 6 0 5.140659 -0.577557 1.264734 27 6 0 4.032655 -0.150465 -0.843006 28 6 0 6.350615 -0.175569 0.717261 29 6 0 5.237877 0.253492 -1.401955 30 6 0 6.408404 0.244293 -0.624109 31 6 0 7.654302 0.659647 -1.193579 32 1 0 -1.532782 -2.017347 1.027974 33 1 0 -0.384592 1.023916 1.175021 34 1 0 -1.874202 0.421608 1.936214 35 1 0 -0.168683 -2.145074 -1.712380 36 1 0 -1.810728 -2.717978 -1.355547 37 1 0 -0.414595 -3.508376 -0.604823 38 1 0 -1.072616 1.231534 -1.347332 39 1 0 -2.850942 0.073843 -2.536594 40 1 0 -6.007275 -1.482872 0.954272 41 1 0 -5.250596 -0.311711 -3.118331 42 1 0 -3.526826 2.336759 2.297460 43 1 0 3.115725 -1.435890 3.190227 44 1 0 -2.626790 4.576575 -1.107827 45 1 0 5.120120 -0.901449 2.299379 46 1 0 3.127976 -0.143622 -1.438541 47 1 0 7.252034 -0.185686 1.319902 48 1 0 5.279122 0.576744 -2.436343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154513 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148372 4.820513 7 N 6.013199 4.803949 6.617493 2.799070 1.362829 8 N 7.242635 5.060966 6.487274 4.816537 2.198464 9 N 9.384216 12.887146 15.862225 9.585113 11.098336 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742053 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436433 5.691536 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043822 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040218 10.205558 5.188619 5.935240 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190140 5.228122 6.633306 25 C 7.157718 5.454376 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593839 7.748178 27 C 4.999936 8.098334 11.140167 4.952740 6.723563 28 C 6.100935 10.027575 13.602951 7.517211 8.763881 29 C 6.319801 9.462840 12.364812 6.121598 7.868872 30 C 6.794755 10.355672 13.551113 7.320369 8.824340 31 C 8.222136 11.748096 14.813811 8.545907 10.059035 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957173 6.961741 2.559143 5.235992 36 H 4.789107 3.900819 5.475182 3.133732 5.219708 37 H 3.803855 4.596843 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426153 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343985 3.879262 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520258 6.183516 4.903521 2.135518 43 H 2.455652 6.854487 11.166265 6.236342 6.769728 44 H 8.089687 6.457727 7.224876 4.645755 3.142787 45 H 4.451947 8.718825 12.727473 7.086921 7.985407 46 H 4.934414 7.488665 10.224991 4.035267 6.088124 47 H 6.797116 10.879857 14.592179 8.552230 9.659601 48 H 7.142876 9.942611 12.487317 6.276472 8.179559 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975099 2.262440 0.000000 9 N 7.636467 10.689433 12.667072 0.000000 10 C 3.249779 3.008341 4.536125 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594036 2.448685 3.626179 10.459499 1.555469 13 C 4.698921 3.474842 4.471523 11.875762 1.542525 14 C 3.052688 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923108 6.533919 8.898608 2.579053 16 C 5.544670 4.370978 4.767716 12.973164 2.584762 17 C 5.536479 3.757089 4.790450 12.280685 2.561114 18 C 1.385124 6.021761 7.786289 6.883042 4.476091 19 C 6.879805 5.300479 5.331763 14.276493 3.879303 20 C 6.874016 4.792031 5.348429 13.639984 3.858983 21 C 6.070745 2.209495 1.328074 12.275963 3.633213 22 C 2.321374 6.534365 8.006422 7.792675 4.860389 23 C 7.429753 5.449902 5.579722 14.555874 4.346148 24 C 2.464449 6.721043 8.614847 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710858 4.165216 26 C 3.758695 7.884892 9.662427 4.843259 6.870384 27 C 2.843805 6.537185 8.613543 4.844129 5.649839 28 C 4.896248 8.738846 10.580893 3.518763 7.971274 29 C 4.232056 7.539681 9.628524 3.519036 6.942312 30 C 5.092854 8.590457 10.571598 2.595953 8.009672 31 C 6.490311 9.718250 11.702338 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966923 2.749237 4.169541 9.485034 2.168106 34 H 4.085544 3.319472 3.931722 11.152381 2.198918 35 H 2.834856 5.341111 7.231971 9.378973 2.853457 36 H 4.090496 5.570108 7.054955 11.121975 2.787628 37 H 3.281496 6.433136 8.042077 10.193267 3.518982 38 H 3.805200 1.944328 4.082391 9.748193 1.947732 39 H 5.318944 3.593342 5.007766 11.589257 2.725888 40 H 7.606464 6.136539 5.891145 15.110595 4.740157 41 H 7.619196 5.362976 5.929037 14.056133 4.728900 42 H 6.426024 3.239006 2.155235 12.889458 4.038667 43 H 3.364635 7.402656 8.758723 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860786 5.001758 45 H 4.121744 8.288075 9.906092 5.643002 7.159259 46 H 2.464422 5.816733 7.978505 5.660450 4.876567 47 H 5.861637 9.677382 11.439215 3.502120 8.946678 48 H 4.859213 7.683275 9.834426 3.502684 7.268850 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601770 7.088207 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732931 8.383773 6.649093 4.749560 27 C 5.245067 5.861373 7.107407 5.410725 4.137943 28 C 7.392064 7.861324 9.489638 7.728580 5.999401 29 C 6.610319 7.126259 8.378307 6.688103 5.526346 30 C 7.576700 8.040536 9.494647 7.752527 6.331640 31 C 8.953647 9.362701 10.795380 9.062184 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488154 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385579 6.903197 8.649381 6.958024 4.881148 46 H 4.593901 5.274526 6.268403 4.647412 3.731602 47 H 8.330742 8.757205 10.470487 8.704677 6.895202 48 H 7.070924 7.559788 8.627081 7.013307 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349224 6.861304 4.598459 5.043226 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851902 1.474285 9.310734 9.222838 25 C 4.978011 4.408620 7.281918 5.662792 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161639 7.638499 2.491409 9.467799 9.012948 28 C 10.367331 10.208170 3.789829 11.729568 11.589782 29 C 9.484157 8.808542 3.773565 10.773887 10.173542 30 C 10.516459 10.035324 4.287113 11.844478 11.413323 31 C 11.863790 11.254794 5.718557 13.177788 12.623678 32 H 2.750836 3.875553 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658426 5.485827 5.770674 34 H 2.899344 4.129751 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039643 5.372619 4.150129 3.879127 37 H 4.545044 4.663343 4.312750 5.510104 5.607822 38 H 4.046105 2.921291 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831622 7.138581 4.449514 5.403039 43 H 7.626203 8.394162 2.219616 8.966795 9.645493 44 H 5.868318 4.968228 7.983506 6.453388 5.624236 45 H 9.290559 9.600152 2.749768 10.661803 10.942215 46 H 7.405566 6.685274 2.681126 8.666857 8.047697 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823511 8.890801 4.640229 11.059249 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129775 8.900011 0.000000 24 C 7.838262 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714545 7.954382 0.000000 26 C 8.875997 3.033873 11.155522 1.407326 9.063125 27 C 8.001069 3.787493 9.818237 1.406719 7.761470 28 C 9.906651 4.420307 12.263356 2.432158 9.877617 29 C 9.127999 4.971499 11.055264 2.432744 8.693275 30 C 10.027676 5.233406 12.225404 2.812985 9.715026 31 C 11.248963 6.641132 13.498466 4.244445 10.784044 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880106 6.150101 4.678639 3.884426 34 H 2.655013 4.679348 5.114031 6.091561 4.152819 35 H 6.455624 4.891417 5.748382 4.940921 6.582732 36 H 6.208032 5.794531 4.341407 6.430614 6.653065 37 H 7.054617 4.629041 5.957241 5.383773 7.647077 38 H 3.702241 5.725630 5.152479 5.656116 3.169620 39 H 4.720161 7.344006 3.376333 7.484915 4.333996 40 H 5.113083 8.550805 2.165304 10.020295 6.412705 41 H 5.821053 9.491549 2.147122 9.899201 5.615850 42 H 1.080712 7.014808 5.213912 8.232108 3.158055 43 H 7.691025 1.079840 9.873214 2.951863 8.542323 44 H 3.144070 8.542285 6.316848 8.513520 1.081194 45 H 9.028977 2.735620 11.396906 2.167918 9.443218 46 H 7.407866 4.055270 8.919001 2.150473 7.064184 47 H 10.753232 5.077789 13.250781 3.414148 10.783759 48 H 9.452035 5.912821 11.208970 3.415002 8.790962 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753362 4.996367 6.856481 6.232698 7.070324 34 H 7.117408 6.553037 8.336071 7.858327 8.671117 35 H 6.285653 4.731333 7.230723 5.922869 7.081771 36 H 7.731045 6.403120 8.795902 7.649485 8.767222 37 H 6.553304 5.577663 7.656603 6.836484 7.786926 38 H 6.978574 5.313009 7.832423 6.386069 7.580459 39 H 8.873562 7.092423 9.763116 8.169986 9.456328 40 H 11.188942 10.286190 12.429105 11.619820 12.634218 41 H 11.280963 9.559385 12.219591 10.643001 11.935768 42 H 9.202448 8.555382 10.313712 9.738875 10.565168 43 H 2.923118 4.331288 4.262450 5.333450 5.311677 44 H 9.619116 8.170878 10.320253 8.979340 10.031818 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388491 3.254111 0.000000 34 H 10.032182 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549365 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337830 4.556490 4.591402 3.577350 40 H 13.994368 4.506904 6.160136 4.655486 6.452806 41 H 13.083754 5.824361 6.625312 6.122599 5.582451 42 H 11.832906 4.954396 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470120 5.943554 44 H 11.002297 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939114 7.127617 6.753684 46 H 4.603572 5.596177 4.531224 6.060548 3.866362 47 H 2.682162 8.978485 7.733188 9.167161 8.252332 48 H 2.681942 8.070491 6.731982 8.385307 6.132780 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743397 2.432496 0.000000 40 H 4.946893 6.149107 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468370 7.230133 4.530913 5.380119 4.748301 43 H 6.824789 5.582183 6.726574 8.406955 9.393127 44 H 7.344237 8.397216 3.696229 4.729293 7.238565 45 H 8.043315 6.772262 7.496540 9.374202 11.223471 46 H 5.570009 4.956456 4.420900 6.082802 9.537922 47 H 9.782852 8.574500 8.855646 10.817118 13.327628 48 H 7.892356 7.243002 6.477598 8.146220 11.963321 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691124 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715423 9.233400 2.257618 10.081291 0.000000 46 H 8.546954 8.024735 4.805788 7.450300 4.302904 47 H 13.267613 11.113153 4.708523 11.232282 2.452906 48 H 10.589119 10.151417 6.355256 8.959188 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348344562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 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 0.000000685 -0.000003290 -0.000002370 2 9 0.000000438 -0.000002877 -0.000000788 3 9 -0.000000071 0.000000809 -0.000000219 4 8 -0.000000243 0.000001540 0.000000629 5 7 -0.000000245 -0.000001385 0.000003378 6 7 0.000000140 -0.000000161 -0.000001514 7 7 -0.000000324 0.000000380 0.000003989 8 7 -0.000000361 -0.000001659 0.000005666 9 7 -0.000000457 0.000003396 -0.000000012 10 6 -0.000000002 -0.000000080 0.000000091 11 6 0.000000281 -0.000000500 -0.000001800 12 6 0.000000061 -0.000001646 0.000001435 13 6 -0.000000025 0.000000182 0.000000044 14 6 0.000000210 0.000001110 -0.000003116 15 6 0.000000329 -0.000001080 -0.000001818 16 6 0.000000180 -0.000001220 -0.000000432 17 6 -0.000000273 0.000001837 0.000000369 18 6 0.000000324 -0.000001034 -0.000001617 19 6 0.000000201 -0.000001073 -0.000000522 20 6 -0.000000296 0.000002071 0.000000304 21 6 -0.000000320 -0.000002172 0.000004182 22 6 0.000000574 -0.000002780 -0.000002076 23 6 -0.000000064 0.000000609 -0.000000092 24 6 0.000000149 -0.000000075 -0.000001303 25 6 -0.000000786 0.000000164 0.000005747 26 6 0.000000301 -0.000000898 -0.000001470 27 6 -0.000000127 0.000001682 -0.000000767 28 6 0.000000136 -0.000000012 -0.000001155 29 6 -0.000000287 0.000002580 -0.000000430 30 6 -0.000000180 0.000001742 -0.000000600 31 6 -0.000000240 0.000002756 -0.000000288 32 1 0.000000464 -0.000001609 -0.000002303 33 1 0.000000043 -0.000001619 0.000001553 34 1 0.000000243 -0.000002858 0.000000985 35 1 0.000000016 0.000002229 -0.000002695 36 1 0.000000166 0.000001508 -0.000003180 37 1 0.000000411 0.000000724 -0.000004464 38 1 -0.000000425 0.000001628 0.000001944 39 1 -0.000000438 0.000002940 0.000000695 40 1 0.000000370 -0.000002183 -0.000000853 41 1 -0.000000484 0.000003349 0.000000578 42 1 0.000000037 -0.000003609 0.000003782 43 1 0.000000735 -0.000003786 -0.000002299 44 1 -0.000000847 0.000001031 0.000006646 45 1 0.000000498 -0.000002293 -0.000001916 46 1 -0.000000232 0.000002341 -0.000000590 47 1 0.000000233 -0.000000686 -0.000001328 48 1 -0.000000498 0.000003975 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001809 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 0.000000066 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 19 20 21 97 DE= -1.27D-11 DEPred=-3.42D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 5.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00239 0.00300 0.00329 0.00541 Eigenvalues --- 0.00697 0.00965 0.01403 0.01440 0.01472 Eigenvalues --- 0.01756 0.01760 0.01973 0.02008 0.02029 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02142 0.02160 0.02162 0.02168 0.02192 Eigenvalues --- 0.02201 0.02228 0.02237 0.02283 0.02407 Eigenvalues --- 0.02446 0.02651 0.02933 0.03762 0.04769 Eigenvalues --- 0.04897 0.05016 0.05377 0.05507 0.05626 Eigenvalues --- 0.05718 0.05850 0.05887 0.06581 0.07236 Eigenvalues --- 0.07957 0.08297 0.08404 0.09415 0.12545 Eigenvalues --- 0.14325 0.14933 0.15756 0.15989 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16011 0.16035 Eigenvalues --- 0.16072 0.16100 0.16125 0.16488 0.17202 Eigenvalues --- 0.17770 0.18874 0.19705 0.20347 0.22014 Eigenvalues --- 0.22443 0.22800 0.23123 0.24035 0.24086 Eigenvalues --- 0.24238 0.24421 0.24889 0.24993 0.25106 Eigenvalues --- 0.25133 0.25629 0.25813 0.26226 0.26475 Eigenvalues --- 0.27917 0.28383 0.29064 0.29501 0.30761 Eigenvalues --- 0.31908 0.32137 0.32982 0.34396 0.34452 Eigenvalues --- 0.34550 0.34676 0.34754 0.34893 0.35168 Eigenvalues --- 0.35432 0.35455 0.35482 0.35541 0.35636 Eigenvalues --- 0.35677 0.35722 0.35870 0.36078 0.36180 Eigenvalues --- 0.36269 0.40899 0.41334 0.41501 0.41827 Eigenvalues --- 0.42226 0.42867 0.44068 0.44576 0.45355 Eigenvalues --- 0.45728 0.46294 0.46463 0.46986 0.47140 Eigenvalues --- 0.47252 0.48248 0.48701 0.49868 0.51208 Eigenvalues --- 0.51398 0.53265 0.53781 0.55612 0.60013 Eigenvalues --- 0.61933 0.63725 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.17506281D-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: 0.51887 0.48113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 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-3.13877 D78 0.00297 0.00000 -0.00000 0.00000 0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00000 0.00000 0.00000 -3.14026 D87 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09234 -0.00000 -0.00000 0.00000 0.00000 -3.09234 D90 0.04978 -0.00000 -0.00000 0.00000 0.00000 0.04978 D91 0.05062 -0.00000 -0.00000 0.00000 0.00000 0.05062 D92 -3.09045 -0.00000 -0.00000 0.00000 0.00000 -3.09045 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 -0.00000 -0.00000 -0.00000 -0.00000 0.00600 D103 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 0.00000 -0.00000 0.00000 0.00000 -3.13612 D105 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.780753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779795 2.571938 2 9 0 -3.577694 -1.139208 1.743113 3 9 0 -7.049515 -1.127865 -1.420466 4 8 0 -0.882469 0.274165 -1.279907 5 7 0 -2.122128 2.064592 0.712166 6 7 0 1.551501 -1.020738 0.240377 7 7 0 -1.799248 2.770891 -0.407742 8 7 0 -3.447475 3.818503 0.734401 9 7 0 8.667869 0.997753 -1.656630 10 6 0 -1.573647 -0.217555 -0.146180 11 6 0 -0.893206 -1.575609 0.259523 12 6 0 -1.443062 0.809678 1.014520 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817697 -2.546682 -0.933202 15 6 0 0.479825 -1.401652 0.870030 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547701 -0.259432 -1.777332 18 6 0 2.665981 -0.992365 1.062385 19 6 0 -5.327032 -1.140553 0.184221 20 6 0 -4.884652 -0.475834 -2.111450 21 6 0 -3.105027 2.705781 1.373429 22 6 0 2.426222 -1.373308 2.361541 23 6 0 -5.752032 -0.912991 -1.119045 24 6 0 3.961033 -0.571658 0.497263 25 6 0 -2.625303 3.807668 -0.347716 26 6 0 5.140661 -0.577557 1.264733 27 6 0 4.032657 -0.150468 -0.843008 28 6 0 6.350618 -0.175573 0.717259 29 6 0 5.237880 0.253486 -1.401958 30 6 0 6.408407 0.244286 -0.624113 31 6 0 7.654306 0.659635 -1.193584 32 1 0 -1.532780 -2.017344 1.027975 33 1 0 -0.384597 1.023920 1.175026 34 1 0 -1.874206 0.421608 1.936217 35 1 0 -0.168682 -2.145068 -1.712379 36 1 0 -1.810726 -2.717975 -1.355545 37 1 0 -0.414592 -3.508371 -0.604823 38 1 0 -1.072617 1.231540 -1.347327 39 1 0 -2.850939 0.073846 -2.536593 40 1 0 -6.007275 -1.482878 0.954266 41 1 0 -5.250592 -0.311711 -3.118334 42 1 0 -3.526835 2.336754 2.297462 43 1 0 3.115725 -1.435880 3.190229 44 1 0 -2.626799 4.576576 -1.107820 45 1 0 5.120122 -0.901448 2.299378 46 1 0 3.127978 -0.143624 -1.438542 47 1 0 7.252037 -0.185691 1.319899 48 1 0 5.279126 0.576735 -2.436347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154509 3.666859 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820518 7 N 6.013195 4.803948 6.617493 2.799070 1.362829 8 N 7.242632 5.060964 6.487272 4.816537 2.198464 9 N 9.384216 12.887151 15.862225 9.585116 11.098350 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742049 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094048 6.409838 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310322 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282391 10.028648 4.436432 5.691540 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696607 21 C 6.043819 3.891532 6.169415 4.229978 1.347027 22 C 1.723894 6.040221 10.205558 5.188617 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662028 11.190140 5.228122 6.633313 25 C 7.157714 5.454374 6.714457 4.048715 2.101155 26 C 4.723088 8.749515 12.494540 6.593840 7.748186 27 C 4.999937 8.098338 11.140166 4.952742 6.723573 28 C 6.100935 10.027579 13.602951 7.517212 8.763891 29 C 6.319801 9.462844 12.364811 6.121600 7.868884 30 C 6.794755 10.355676 13.551113 7.320371 8.824351 31 C 8.222136 11.748100 14.813811 8.545909 10.059048 32 H 2.777836 2.337567 6.100853 3.316661 4.136335 33 H 3.336453 3.898425 7.469130 2.614709 2.077559 34 H 3.494498 2.318471 6.360190 3.368789 2.063774 35 H 4.399894 4.957171 6.961737 2.559144 5.235992 36 H 4.789108 3.900816 5.475178 3.133734 5.219708 37 H 3.803858 4.596842 7.096076 3.870689 5.975622 38 H 5.272825 4.631055 6.426153 0.978400 2.457023 39 H 6.527046 4.507278 4.507537 2.343985 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266642 41 H 8.409055 5.207399 2.604801 4.775308 5.486970 42 H 5.952673 3.520256 6.183514 4.903521 2.135518 43 H 2.455651 6.854489 11.166266 6.236340 6.769727 44 H 8.089683 6.457725 7.224875 4.645755 3.142787 45 H 4.451946 8.718828 12.727474 7.086921 7.985413 46 H 4.934414 7.488669 10.224990 4.035269 6.088134 47 H 6.797116 10.879862 14.592179 8.552231 9.659611 48 H 7.142876 9.942615 12.487316 6.276475 8.179572 6 7 8 9 10 6 N 0.000000 7 N 5.101375 0.000000 8 N 6.975104 2.262440 0.000000 9 N 7.636467 10.689447 12.667092 0.000000 10 C 3.249781 3.008341 4.536124 10.423391 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459509 1.555469 13 C 4.698921 3.474841 4.471521 11.875765 1.542525 14 C 3.052686 5.432875 7.086058 10.151962 2.572100 15 C 1.300018 4.923108 6.533920 8.898608 2.579053 16 C 5.544672 4.370978 4.767714 12.973167 2.584762 17 C 5.536479 3.757089 4.790449 12.280685 2.561114 18 C 1.385124 6.021764 7.786294 6.883042 4.476092 19 C 6.879805 5.300478 5.331760 14.276496 3.879303 20 C 6.874015 4.792031 5.348427 13.639984 3.858983 21 C 6.070750 2.209495 1.328074 12.275980 3.633212 22 C 2.321374 6.534364 8.006423 7.792675 4.860389 23 C 7.429753 5.449902 5.579720 14.555874 4.346148 24 C 2.464449 6.721050 8.614857 5.408938 5.583197 25 C 6.411322 1.326980 1.359066 11.710876 4.165215 26 C 3.758695 7.884898 9.662437 4.843259 6.870386 27 C 2.843805 6.537194 8.613555 4.844129 5.649841 28 C 4.896248 8.738855 10.580906 3.518764 7.971277 29 C 4.232056 7.539693 9.628539 3.519036 6.942316 30 C 5.092854 8.590469 10.571613 2.595953 8.009675 31 C 6.490311 9.718263 11.702355 1.164493 9.328538 32 H 3.335614 5.005945 6.148931 10.970467 2.149314 33 H 2.966929 2.749237 4.169541 9.485046 2.168106 34 H 4.085548 3.319472 3.931722 11.152392 2.198919 35 H 2.834855 5.341112 7.231971 9.378969 2.853457 36 H 4.090495 5.570109 7.054953 11.121971 2.787628 37 H 3.281494 6.433137 8.042076 10.193260 3.518982 38 H 3.805201 1.944329 4.082392 9.748200 1.947732 39 H 5.318943 3.593343 5.007765 11.589257 2.725888 40 H 7.606464 6.136538 5.891142 15.110597 4.740157 41 H 7.619194 5.362977 5.929036 14.056131 4.728900 42 H 6.426029 3.239006 2.155235 12.889475 4.038666 43 H 3.364635 7.402654 8.758724 7.761502 5.882699 44 H 7.113773 2.106051 2.154522 11.860805 5.001757 45 H 4.121744 8.288079 9.906100 5.643002 7.159260 46 H 2.464422 5.816744 7.978516 5.660450 4.876570 47 H 5.861637 9.677391 11.439228 3.502120 8.946681 48 H 4.859213 7.683289 9.834443 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487079 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853857 5.853041 20 C 4.771023 4.823772 2.447796 4.713470 6.206769 21 C 4.946032 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201071 6.559821 24 C 4.962668 5.601776 7.088208 5.364999 3.598146 25 C 5.687581 3.498761 4.298559 6.632345 6.185608 26 C 6.197912 6.732937 8.383775 6.649091 4.749560 27 C 5.245067 5.861381 7.107408 5.410722 4.137943 28 C 7.392063 7.861331 9.489639 7.728578 5.999401 29 C 6.610319 7.126268 8.378308 6.688100 5.526346 30 C 7.576700 8.040544 9.494649 7.752524 6.331640 31 C 8.953647 9.362710 10.795382 9.062180 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802567 1.091792 3.480856 4.169101 2.593000 34 H 2.786133 1.089040 2.835016 4.261516 3.162672 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987601 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424062 7.066307 42 H 5.137683 2.884443 3.975233 6.451710 5.662735 43 H 4.967906 5.528000 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100534 7.351473 7.021554 45 H 6.385579 6.903202 8.649382 6.958022 4.881147 46 H 4.593901 5.274534 6.268405 4.647409 3.731602 47 H 8.330742 8.757212 10.470489 8.704675 6.895201 48 H 7.070924 7.559798 8.627083 7.013303 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831995 4.349223 6.861309 4.598457 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851902 1.474285 9.310735 9.222837 25 C 4.978009 4.408619 7.281922 5.662790 5.154009 26 C 9.169221 9.211026 2.517350 10.538362 10.579030 27 C 8.161641 7.638499 2.491409 9.467800 9.012947 28 C 10.367334 10.208170 3.789829 11.729570 11.589782 29 C 9.484159 8.808542 3.773566 10.773888 10.173541 30 C 10.516461 10.035324 4.287112 11.844480 11.413323 31 C 11.863793 11.254795 5.718557 13.177790 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658431 5.485827 5.770675 34 H 2.899344 4.129752 4.834894 4.175146 5.123650 35 H 4.565928 3.870093 4.130782 5.587013 5.018564 36 H 3.364283 3.039642 5.372618 4.150126 3.879125 37 H 4.545043 4.663342 4.312748 5.510102 5.607821 38 H 4.046104 2.921291 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831621 7.138587 4.449512 5.403038 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868317 4.968227 7.983509 6.453386 5.624235 45 H 9.290561 9.600152 2.749768 10.661805 10.942215 46 H 7.405567 6.685274 2.681127 8.666857 8.047696 47 H 11.295339 11.235330 4.663577 12.666274 12.615767 48 H 9.823514 8.890801 4.640229 11.059251 10.223299 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838270 2.544370 9.852543 0.000000 25 C 2.099198 7.726610 5.714543 7.954390 0.000000 26 C 8.876007 3.033873 11.155522 1.407326 9.063134 27 C 8.001080 3.787493 9.818237 1.406719 7.761481 28 C 9.906663 4.420307 12.263357 2.432158 9.877628 29 C 9.128013 4.971499 11.055264 2.432744 8.693290 30 C 10.027690 5.233406 12.225405 2.812985 9.715040 31 C 11.248978 6.641132 13.498467 4.244445 10.784061 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880106 6.150101 4.678646 3.884426 34 H 2.655013 4.679349 5.114031 6.091567 4.152819 35 H 6.455623 4.891417 5.748379 4.940919 6.582733 36 H 6.208030 5.794531 4.341404 6.430613 6.653065 37 H 7.054616 4.629042 5.957239 5.383769 7.647077 38 H 3.702241 5.725628 5.152479 5.656119 3.169621 39 H 4.720161 7.344005 3.376333 7.484914 4.333996 40 H 5.113081 8.550807 2.165304 10.020296 6.412704 41 H 5.821052 9.491548 2.147123 9.899200 5.615849 42 H 1.080712 7.014810 5.213910 8.232117 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316847 8.513528 1.081194 45 H 9.028984 2.735620 11.396907 2.167918 9.443225 46 H 7.407877 4.055270 8.919001 2.150473 7.064196 47 H 10.753244 5.077789 13.250782 3.414148 10.783771 48 H 9.452050 5.912821 11.208970 3.415002 8.790979 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753369 4.996376 6.856489 6.232709 7.070334 34 H 7.117414 6.553045 8.336079 7.858336 8.671125 35 H 6.285651 4.731330 7.230720 5.922865 7.081768 36 H 7.731043 6.403117 8.795900 7.649482 8.767219 37 H 6.553300 5.577658 7.656598 6.836477 7.786920 38 H 6.978576 5.313013 7.832426 6.386075 7.580464 39 H 8.873561 7.092422 9.763115 8.169985 9.456328 40 H 11.188944 10.286192 12.429108 11.619822 12.634221 41 H 11.280962 9.559384 12.219590 10.642999 11.935767 42 H 9.202458 8.555393 10.313724 9.738888 10.565181 43 H 2.923118 4.331288 4.262450 5.333450 5.311677 44 H 9.619124 8.170889 10.320264 8.979355 10.031833 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388503 3.254110 0.000000 34 H 10.032191 2.624874 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737026 4.549364 1.775348 37 H 9.100881 2.477809 4.869335 4.902254 1.773625 38 H 8.746994 4.050810 2.622736 3.475658 3.514519 39 H 10.606932 4.337830 4.556490 4.591403 3.577348 40 H 13.994371 4.506905 6.160136 4.655486 6.452803 41 H 13.083752 5.824362 6.625312 6.122600 5.582447 42 H 11.832922 4.954394 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470121 5.943555 44 H 11.002314 7.017000 4.781237 5.205413 7.182503 45 H 4.589102 6.864605 5.939119 7.127622 6.753683 46 H 4.603572 5.596177 4.531234 6.060555 3.866359 47 H 2.682163 8.978485 7.733196 9.167168 8.252330 48 H 2.681942 8.070491 6.731993 8.385316 6.132776 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743396 2.432496 0.000000 40 H 4.946890 6.149105 6.084097 4.957010 0.000000 41 H 4.553043 6.318486 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530913 5.380118 4.748299 43 H 6.824790 5.582184 6.726571 8.406953 9.393129 44 H 7.344237 8.397217 3.696230 4.729293 7.238563 45 H 8.043314 6.772259 7.496540 9.374201 11.223473 46 H 5.570006 4.956451 4.420905 6.082801 9.537923 47 H 9.782850 8.574495 8.855649 10.817118 13.327631 48 H 7.892353 7.242995 6.477605 8.146220 11.963323 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538358 7.691126 0.000000 44 H 5.901001 4.174065 9.359458 0.000000 45 H 11.715422 9.233408 2.257618 10.081297 0.000000 46 H 8.546952 8.024745 4.805788 7.450311 4.302904 47 H 13.267612 11.113165 4.708523 11.232294 2.452906 48 H 10.589117 10.151431 6.355256 8.959206 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347039166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1350 325. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003341 -0.000002369 2 9 0.000000434 -0.000002858 -0.000000798 3 9 -0.000000094 0.000000826 -0.000000196 4 8 -0.000000262 0.000001547 0.000000625 5 7 -0.000000223 -0.000001264 0.000003202 6 7 0.000000184 -0.000000128 -0.000001484 7 7 -0.000000491 0.000000230 0.000004118 8 7 -0.000000484 -0.000001461 0.000005771 9 7 -0.000000410 0.000003483 -0.000000002 10 6 -0.000000001 -0.000000057 0.000000134 11 6 0.000000232 -0.000000464 -0.000001818 12 6 0.000000031 -0.000001548 0.000001438 13 6 -0.000000053 0.000000160 -0.000000017 14 6 0.000000220 0.000001080 -0.000003136 15 6 0.000000356 -0.000001085 -0.000001817 16 6 0.000000202 -0.000001229 -0.000000428 17 6 -0.000000254 0.000001813 0.000000399 18 6 0.000000287 -0.000001031 -0.000001645 19 6 0.000000214 -0.000001051 -0.000000473 20 6 -0.000000291 0.000002063 0.000000304 21 6 -0.000000129 -0.000002359 0.000004242 22 6 0.000000589 -0.000002790 -0.000002090 23 6 -0.000000061 0.000000615 -0.000000146 24 6 0.000000161 -0.000000098 -0.000001296 25 6 -0.000000612 0.000000046 0.000005605 26 6 0.000000304 -0.000000938 -0.000001495 27 6 -0.000000128 0.000001706 -0.000000775 28 6 0.000000138 -0.000000025 -0.000001184 29 6 -0.000000248 0.000002614 -0.000000387 30 6 -0.000000129 0.000001774 -0.000000640 31 6 -0.000000397 0.000002656 -0.000000242 32 1 0.000000466 -0.000001608 -0.000002303 33 1 0.000000025 -0.000001638 0.000001552 34 1 0.000000257 -0.000002861 0.000000982 35 1 0.000000021 0.000002231 -0.000002690 36 1 0.000000173 0.000001513 -0.000003173 37 1 0.000000406 0.000000725 -0.000004459 38 1 -0.000000417 0.000001603 0.000001937 39 1 -0.000000443 0.000002926 0.000000704 40 1 0.000000360 -0.000002174 -0.000000845 41 1 -0.000000492 0.000003343 0.000000582 42 1 0.000000021 -0.000003577 0.000003806 43 1 0.000000733 -0.000003787 -0.000002299 44 1 -0.000000873 0.000001069 0.000006626 45 1 0.000000508 -0.000002307 -0.000001925 46 1 -0.000000229 0.000002352 -0.000000579 47 1 0.000000229 -0.000000693 -0.000001330 48 1 -0.000000508 0.000003998 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001810 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 0.000000012 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 19 20 21 98 DE= 1.50D-11 DEPred=-5.78D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00190 0.00247 0.00337 0.00541 Eigenvalues --- 0.00701 0.00967 0.01421 0.01443 0.01478 Eigenvalues --- 0.01746 0.01790 0.01950 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02124 0.02133 Eigenvalues --- 0.02144 0.02149 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02411 Eigenvalues --- 0.02447 0.02679 0.02942 0.03775 0.04672 Eigenvalues --- 0.04837 0.04956 0.05352 0.05504 0.05591 Eigenvalues --- 0.05625 0.05845 0.05910 0.06571 0.07225 Eigenvalues --- 0.08000 0.08276 0.08395 0.09413 0.12560 Eigenvalues --- 0.13981 0.14891 0.15571 0.15990 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16036 Eigenvalues --- 0.16059 0.16097 0.16121 0.16421 0.17170 Eigenvalues --- 0.17764 0.18946 0.19551 0.20220 0.21992 Eigenvalues --- 0.22443 0.22745 0.23015 0.23977 0.23998 Eigenvalues --- 0.24271 0.24411 0.24891 0.24969 0.25039 Eigenvalues --- 0.25111 0.25620 0.25791 0.26218 0.26466 Eigenvalues --- 0.28153 0.28383 0.28944 0.29526 0.30717 Eigenvalues --- 0.31500 0.32212 0.33683 0.34396 0.34465 Eigenvalues --- 0.34551 0.34736 0.34747 0.34880 0.35166 Eigenvalues --- 0.35407 0.35435 0.35474 0.35542 0.35631 Eigenvalues --- 0.35669 0.35707 0.35882 0.36050 0.36224 Eigenvalues --- 0.36457 0.40847 0.41331 0.41339 0.41775 Eigenvalues --- 0.42200 0.42856 0.44117 0.44475 0.45328 Eigenvalues --- 0.45688 0.46297 0.46429 0.46991 0.47140 Eigenvalues --- 0.47239 0.48260 0.48630 0.49783 0.50870 Eigenvalues --- 0.51325 0.53035 0.53756 0.55615 0.59985 Eigenvalues --- 0.62498 0.63781 1.25787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.26761436D-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: 0.99667 0.00333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.514858D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779816 2.571933 2 9 0 -3.577693 -1.139205 1.743116 3 9 0 -7.049521 -1.127854 -1.420455 4 8 0 -0.882469 0.274155 -1.279913 5 7 0 -2.122117 2.064590 0.712159 6 7 0 1.551498 -1.020742 0.240377 7 7 0 -1.799237 2.770885 -0.407752 8 7 0 -3.447454 3.818510 0.734394 9 7 0 8.667859 0.997783 -1.656620 10 6 0 -1.573646 -0.217561 -0.146183 11 6 0 -0.893209 -1.575616 0.259521 12 6 0 -1.443056 0.809674 1.014515 13 6 0 -3.058495 -0.466917 -0.481489 14 6 0 -0.817702 -2.546690 -0.933203 15 6 0 0.479823 -1.401662 0.870028 16 6 0 -3.987531 -0.910853 0.464963 17 6 0 -3.547705 -0.259434 -1.777331 18 6 0 2.665979 -0.992373 1.062385 19 6 0 -5.327034 -1.140546 0.184228 20 6 0 -4.884658 -0.475832 -2.111445 21 6 0 -3.105010 2.705787 1.373423 22 6 0 2.426221 -1.373326 2.361538 23 6 0 -5.752036 -0.912985 -1.119038 24 6 0 3.961030 -0.571659 0.497264 25 6 0 -2.625285 3.807668 -0.347725 26 6 0 5.140657 -0.577555 1.264735 27 6 0 4.032652 -0.150463 -0.843005 28 6 0 6.350612 -0.175564 0.717263 29 6 0 5.237873 0.253498 -1.401953 30 6 0 6.408400 0.244300 -0.624107 31 6 0 7.654297 0.659658 -1.193577 32 1 0 -1.532783 -2.017349 1.027974 33 1 0 -0.384590 1.023912 1.175019 34 1 0 -1.874201 0.421608 1.936212 35 1 0 -0.168685 -2.145079 -1.712380 36 1 0 -1.810731 -2.717981 -1.355546 37 1 0 -0.414599 -3.508380 -0.604822 38 1 0 -1.072614 1.231530 -1.347334 39 1 0 -2.850943 0.073840 -2.536594 40 1 0 -6.007276 -1.482867 0.954276 41 1 0 -5.250599 -0.311710 -3.118329 42 1 0 -3.526818 2.336764 2.297458 43 1 0 3.115725 -1.435903 3.190225 44 1 0 -2.626779 4.576574 -1.107832 45 1 0 5.120119 -0.901449 2.299379 46 1 0 3.127973 -0.143621 -1.438539 47 1 0 7.252031 -0.185679 1.319904 48 1 0 5.279118 0.576751 -2.436340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665517 4.289583 6.325971 0.000000 5 N 5.154518 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346106 8.760557 3.148371 4.820508 7 N 6.013204 4.803951 6.617494 2.799070 1.362829 8 N 7.242641 5.060970 6.487278 4.816537 2.198464 9 N 9.384216 12.887143 15.862224 9.585109 11.098323 10 C 3.910797 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742058 2.980883 6.412140 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951293 14 C 3.921287 4.094050 6.409843 2.842810 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763262 3.692011 18 C 2.552560 6.282387 10.028648 4.436433 5.691532 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155891 4.696606 21 C 6.043828 3.891537 6.169418 4.229978 1.347027 22 C 1.723894 6.040218 10.205558 5.188621 5.935242 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662022 11.190140 5.228121 6.633300 25 C 7.157723 5.454379 6.714462 4.048715 2.101155 26 C 4.723088 8.749510 12.494540 6.593838 7.748172 27 C 4.999936 8.098332 11.140166 4.952737 6.723554 28 C 6.100935 10.027572 13.602950 7.517209 8.763872 29 C 6.319801 9.462837 12.364810 6.121594 7.868862 30 C 6.794755 10.355669 13.551112 7.320366 8.824329 31 C 8.222136 11.748092 14.813810 8.545903 10.059023 32 H 2.777835 2.337567 6.100853 3.316661 4.136337 33 H 3.336463 3.898425 7.469129 2.614711 2.077559 34 H 3.494506 2.318471 6.360188 3.368789 2.063774 35 H 4.399890 4.957173 6.961743 2.559142 5.235991 36 H 4.789105 3.900820 5.475184 3.133731 5.219708 37 H 3.803850 4.596843 7.096080 3.870687 5.975622 38 H 5.272832 4.631056 6.426154 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952682 3.520262 6.183518 4.903521 2.135518 43 H 2.455652 6.854487 11.166266 6.236345 6.769731 44 H 8.089692 6.457729 7.224880 4.645755 3.142787 45 H 4.451947 8.718824 12.727473 7.086921 7.985402 46 H 4.934414 7.488663 10.224991 4.035263 6.088115 47 H 6.797116 10.879855 14.592178 8.552228 9.659592 48 H 7.142876 9.942608 12.487315 6.276468 8.179547 6 7 8 9 10 6 N 0.000000 7 N 5.101365 0.000000 8 N 6.975093 2.262440 0.000000 9 N 7.636467 10.689418 12.667054 0.000000 10 C 3.249777 3.008341 4.536126 10.423382 0.000000 11 C 2.506959 4.489789 5.987175 10.085038 1.572229 12 C 3.594032 2.448685 3.626179 10.459491 1.555469 13 C 4.698920 3.474842 4.471526 11.875759 1.542525 14 C 3.052690 5.432874 7.086060 10.151969 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544669 4.370980 4.767720 12.973161 2.584762 17 C 5.536479 3.757089 4.790453 12.280682 2.561114 18 C 1.385124 6.021757 7.786284 6.883042 4.476091 19 C 6.879804 5.300480 5.331767 14.276491 3.879303 20 C 6.874015 4.792031 5.348432 13.639982 3.858983 21 C 6.070739 2.209495 1.328074 12.275947 3.633213 22 C 2.321374 6.534367 8.006423 7.792675 4.860390 23 C 7.429753 5.449903 5.579726 14.555872 4.346148 24 C 2.464449 6.721036 8.614838 5.408938 5.583193 25 C 6.411312 1.326980 1.359066 11.710839 4.165216 26 C 3.758695 7.884884 9.662417 4.843259 6.870382 27 C 2.843805 6.537174 8.613531 4.844128 5.649835 28 C 4.896248 8.738836 10.580880 3.518763 7.971271 29 C 4.232056 7.539668 9.628510 3.519036 6.942309 30 C 5.092854 8.590445 10.571583 2.595953 8.009669 31 C 6.490310 9.718236 11.702320 1.164493 9.328531 32 H 3.335615 5.005946 6.148935 10.970468 2.149315 33 H 2.966918 2.749237 4.169540 9.485024 2.168106 34 H 4.085540 3.319472 3.931722 11.152374 2.198918 35 H 2.834859 5.341110 7.231972 9.378977 2.853457 36 H 4.090498 5.570108 7.054957 11.121978 2.787628 37 H 3.281500 6.433135 8.042078 10.193273 3.518982 38 H 3.805196 1.944328 4.082391 9.748185 1.947732 39 H 5.318944 3.593342 5.007767 11.589255 2.725888 40 H 7.606463 6.136540 5.891149 15.110592 4.740157 41 H 7.619196 5.362977 5.929040 14.056131 4.728900 42 H 6.426019 3.239006 2.155235 12.889443 4.038668 43 H 3.364635 7.402659 8.758726 7.761503 5.882702 44 H 7.113762 2.106051 2.154522 11.860766 5.001758 45 H 4.121745 8.288069 9.906084 5.643002 7.159258 46 H 2.464422 5.816723 7.978493 5.660450 4.876564 47 H 5.861637 9.677372 11.439202 3.502120 8.946676 48 H 4.859213 7.683261 9.834409 3.502684 7.268846 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831273 4.512452 17 C 3.595476 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305149 2.232441 19 C 4.455756 4.424705 2.458297 4.853861 5.853041 20 C 4.771024 4.823771 2.447796 4.713474 6.206770 21 C 4.946034 2.546792 3.675447 6.175825 5.474995 22 C 3.934210 4.642334 6.243916 4.770234 2.452319 23 C 5.093889 5.107534 2.803678 5.201075 6.559821 24 C 4.962668 5.601765 7.088205 5.365003 3.598146 25 C 5.687581 3.498761 4.298562 6.632346 6.185607 26 C 6.197912 6.732926 8.383772 6.649095 4.749560 27 C 5.245067 5.861367 7.107405 5.410728 4.137943 28 C 7.392064 7.861317 9.489636 7.728583 5.999401 29 C 6.610319 7.126252 8.378304 6.688107 5.526345 30 C 7.576700 8.040528 9.494644 7.752530 6.331639 31 C 8.953647 9.362692 10.795377 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786133 1.089040 2.835015 4.261517 3.162671 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987603 40 H 5.161877 5.107982 3.433495 5.623698 6.488154 41 H 5.656340 5.730207 3.432540 5.424066 7.066309 42 H 5.137684 2.884443 3.975236 6.451714 5.662734 43 H 4.967906 5.528003 7.248546 5.805889 3.511761 44 H 6.536387 4.482755 5.100538 7.351473 7.021553 45 H 6.385580 6.903194 8.649380 6.958026 4.881148 46 H 4.593900 5.274519 6.268401 4.647414 3.731601 47 H 8.330742 8.757199 10.470485 8.704680 6.895202 48 H 7.070924 7.559780 8.627078 7.013310 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349226 6.861300 4.598462 5.043228 22 C 6.704259 7.352467 1.374921 8.056539 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955860 7.851901 1.474286 9.310733 9.222837 25 C 4.978014 4.408622 7.281914 5.662795 5.154012 26 C 9.169217 9.211026 2.517350 10.538359 10.579030 27 C 8.161637 7.638498 2.491409 9.467797 9.012947 28 C 10.367329 10.208168 3.789829 11.729566 11.589781 29 C 9.484154 8.808540 3.773565 10.773884 10.173541 30 C 10.516456 10.035322 4.287113 11.844476 11.413322 31 C 11.863787 11.254792 5.718557 13.177786 12.623677 32 H 2.750836 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658423 5.485827 5.770675 34 H 2.899343 4.129750 4.834888 4.175144 5.123649 35 H 4.565931 3.870097 4.130783 5.587018 5.018569 36 H 3.364287 3.039644 5.372620 4.150131 3.879129 37 H 4.545045 4.663344 4.312752 5.510105 5.607824 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978523 3.405832 1.083819 42 H 3.757301 4.831623 7.138578 4.449517 5.403040 43 H 7.626203 8.394164 2.219616 8.966796 9.645494 44 H 5.868321 4.968230 7.983501 6.453392 5.624239 45 H 9.290558 9.600152 2.749769 10.661803 10.942215 46 H 7.405563 6.685272 2.681126 8.666855 8.047696 47 H 11.295334 11.235328 4.663577 12.666270 12.615766 48 H 9.823508 8.890798 4.640229 11.059247 10.223298 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129777 8.900012 0.000000 24 C 7.838254 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714548 7.954373 0.000000 26 C 8.875989 3.033873 11.155521 1.407326 9.063116 27 C 8.001058 3.787493 9.818236 1.406719 7.761458 28 C 9.906640 4.420307 12.263355 2.432158 9.877604 29 C 9.127987 4.971499 11.055263 2.432744 8.693261 30 C 10.027663 5.233406 12.225403 2.812985 9.715011 31 C 11.248948 6.641132 13.498464 4.244445 10.784027 32 H 4.989914 4.226922 4.861211 5.705581 6.084154 33 H 3.204489 3.880108 6.150101 4.678633 3.884425 34 H 2.655014 4.679350 5.114029 6.091557 4.152819 35 H 6.455624 4.891415 5.748384 4.940923 6.582732 36 H 6.208034 5.794529 4.341409 6.430616 6.653067 37 H 7.054618 4.629039 5.957242 5.383777 7.647077 38 H 3.702241 5.725631 5.152480 5.656112 3.169620 39 H 4.720161 7.344008 3.376333 7.484914 4.333998 40 H 5.113086 8.550805 2.165304 10.020293 6.412709 41 H 5.821054 9.491550 2.147122 9.899201 5.615852 42 H 1.080712 7.014810 5.213914 8.232101 3.158055 43 H 7.691028 1.079840 9.873215 2.951863 8.542326 44 H 3.144070 8.542286 6.316852 8.513510 1.081194 45 H 9.028970 2.735620 11.396906 2.167918 9.443211 46 H 7.407857 4.055270 8.919000 2.150473 7.064173 47 H 10.753220 5.077790 13.250780 3.414148 10.783746 48 H 9.452021 5.912821 11.208968 3.415002 8.790945 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831096 6.161160 8.101644 7.543413 8.420619 33 H 5.753356 4.996359 6.856473 6.232689 7.070316 34 H 7.117404 6.553032 8.336066 7.858321 8.671110 35 H 6.285655 4.731336 7.230725 5.922872 7.081774 36 H 7.731047 6.403122 8.795905 7.649488 8.767225 37 H 6.553308 5.577668 7.656608 6.836489 7.786931 38 H 6.978570 5.313002 7.832417 6.386062 7.580452 39 H 8.873562 7.092421 9.763115 8.169984 9.456326 40 H 11.188940 10.286189 12.429104 11.619818 12.634216 41 H 11.280963 9.559385 12.219591 10.643000 11.935768 42 H 9.202440 8.555372 10.313702 9.738863 10.565156 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619105 8.170865 10.320239 8.979323 10.031802 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388482 3.254111 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326750 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477809 4.869334 4.902254 1.773625 38 H 8.746980 4.050809 2.622737 3.475657 3.514518 39 H 10.606930 4.337829 4.556490 4.591401 3.577351 40 H 13.994366 4.506904 6.160136 4.655485 6.452807 41 H 13.083752 5.824361 6.625312 6.122598 5.582453 42 H 11.832893 4.954398 3.585673 2.555282 6.887872 43 H 6.648889 5.159655 4.729054 5.470124 5.943552 44 H 11.002278 7.017002 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939110 7.127614 6.753686 46 H 4.603572 5.596177 4.531216 6.060542 3.866365 47 H 2.682162 8.978486 7.733181 9.167156 8.252335 48 H 2.681942 8.070491 6.731972 8.385300 6.132784 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946895 6.149108 6.084098 4.957010 0.000000 41 H 4.553047 6.318490 4.793075 2.499082 4.304681 42 H 6.468372 7.230135 4.530913 5.380119 4.748304 43 H 6.824788 5.582180 6.726576 8.406956 9.393127 44 H 7.344238 8.397217 3.696229 4.729294 7.238569 45 H 8.043317 6.772266 7.496537 9.374202 11.223470 46 H 5.570011 4.956461 4.420893 6.082800 9.537920 47 H 9.782855 8.574505 8.855640 10.817117 13.327626 48 H 7.892359 7.243008 6.477590 8.146218 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538360 7.691127 0.000000 44 H 5.901004 4.174065 9.359462 0.000000 45 H 11.715423 9.233393 2.257619 10.081282 0.000000 46 H 8.546954 8.024726 4.805788 7.450287 4.302904 47 H 13.267613 11.113142 4.708523 11.232268 2.452906 48 H 10.589117 10.151404 6.355256 8.959170 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348808429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3373 1646. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003312 -0.000002388 2 9 0.000000456 -0.000002859 -0.000000809 3 9 -0.000000074 0.000000813 -0.000000202 4 8 -0.000000275 0.000001593 0.000000681 5 7 -0.000000103 -0.000001248 0.000003102 6 7 0.000000214 -0.000000129 -0.000001536 7 7 -0.000000530 0.000000204 0.000004310 8 7 -0.000000511 -0.000001382 0.000005706 9 7 -0.000000366 0.000003481 -0.000000032 10 6 -0.000000072 -0.000000033 0.000000068 11 6 0.000000310 -0.000000560 -0.000001837 12 6 -0.000000035 -0.000001517 0.000001425 13 6 -0.000000012 0.000000164 0.000000029 14 6 0.000000192 0.000001123 -0.000003095 15 6 0.000000290 -0.000001085 -0.000001733 16 6 0.000000211 -0.000001207 -0.000000460 17 6 -0.000000210 0.000001817 0.000000438 18 6 0.000000236 -0.000001057 -0.000001657 19 6 0.000000241 -0.000001057 -0.000000472 20 6 -0.000000297 0.000002064 0.000000288 21 6 -0.000000108 -0.000002439 0.000004223 22 6 0.000000614 -0.000002757 -0.000002069 23 6 -0.000000097 0.000000611 -0.000000128 24 6 0.000000150 -0.000000079 -0.000001295 25 6 -0.000000632 0.000000040 0.000005551 26 6 0.000000370 -0.000000930 -0.000001473 27 6 -0.000000096 0.000001727 -0.000000799 28 6 0.000000181 0.000000049 -0.000001382 29 6 -0.000000122 0.000002620 -0.000000324 30 6 -0.000000075 0.000001768 -0.000000639 31 6 -0.000000619 0.000002594 -0.000000120 32 1 0.000000460 -0.000001612 -0.000002304 33 1 0.000000034 -0.000001648 0.000001535 34 1 0.000000259 -0.000002858 0.000001007 35 1 0.000000024 0.000002225 -0.000002702 36 1 0.000000163 0.000001509 -0.000003187 37 1 0.000000411 0.000000717 -0.000004466 38 1 -0.000000423 0.000001591 0.000001918 39 1 -0.000000464 0.000002928 0.000000682 40 1 0.000000357 -0.000002178 -0.000000852 41 1 -0.000000482 0.000003344 0.000000581 42 1 0.000000009 -0.000003589 0.000003838 43 1 0.000000736 -0.000003786 -0.000002290 44 1 -0.000000881 0.000001059 0.000006656 45 1 0.000000470 -0.000002331 -0.000001901 46 1 -0.000000254 0.000002346 -0.000000592 47 1 0.000000193 -0.000000710 -0.000001328 48 1 -0.000000525 0.000003975 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000035 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 19 20 21 99 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00235 0.00271 0.00319 0.00539 Eigenvalues --- 0.00692 0.00965 0.01418 0.01439 0.01478 Eigenvalues --- 0.01752 0.01775 0.01958 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02125 0.02133 Eigenvalues --- 0.02143 0.02151 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02283 0.02404 Eigenvalues --- 0.02446 0.02668 0.02943 0.03765 0.04689 Eigenvalues --- 0.04825 0.04941 0.05341 0.05505 0.05617 Eigenvalues --- 0.05623 0.05843 0.05904 0.06573 0.07233 Eigenvalues --- 0.07869 0.08289 0.08395 0.09412 0.12500 Eigenvalues --- 0.13937 0.14886 0.15653 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16010 0.16034 Eigenvalues --- 0.16065 0.16102 0.16113 0.16410 0.17188 Eigenvalues --- 0.17771 0.18953 0.19449 0.20241 0.21999 Eigenvalues --- 0.22451 0.22773 0.23051 0.23978 0.24023 Eigenvalues --- 0.24286 0.24399 0.24892 0.24969 0.25022 Eigenvalues --- 0.25104 0.25632 0.25793 0.26202 0.26483 Eigenvalues --- 0.28100 0.28346 0.28960 0.29482 0.30705 Eigenvalues --- 0.31549 0.32052 0.32732 0.34394 0.34438 Eigenvalues --- 0.34551 0.34701 0.34744 0.34850 0.35169 Eigenvalues --- 0.35396 0.35434 0.35480 0.35540 0.35626 Eigenvalues --- 0.35661 0.35697 0.35851 0.36062 0.36128 Eigenvalues --- 0.36258 0.40794 0.41260 0.41386 0.41891 Eigenvalues --- 0.42269 0.42856 0.44096 0.44281 0.45204 Eigenvalues --- 0.45707 0.46280 0.46341 0.46923 0.47138 Eigenvalues --- 0.47185 0.48282 0.48561 0.49758 0.50824 Eigenvalues --- 0.51326 0.53033 0.53681 0.55639 0.59516 Eigenvalues --- 0.62187 0.63398 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.46985294D-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= 4.34165801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87562 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 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0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.407292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779771 2.571944 2 9 0 -3.577698 -1.139219 1.743107 3 9 0 -7.049508 -1.127876 -1.420485 4 8 0 -0.882467 0.274179 -1.279896 5 7 0 -2.122140 2.064594 0.712178 6 7 0 1.551504 -1.020734 0.240377 7 7 0 -1.799258 2.770898 -0.407725 8 7 0 -3.447499 3.818497 0.734410 9 7 0 8.667878 0.997719 -1.656645 10 6 0 -1.573648 -0.217548 -0.146174 11 6 0 -0.893203 -1.575601 0.259526 12 6 0 -1.443071 0.809680 1.014531 13 6 0 -3.058492 -0.466912 -0.481490 14 6 0 -0.817693 -2.546672 -0.933201 15 6 0 0.479827 -1.401642 0.870033 16 6 0 -3.987531 -0.910862 0.464953 17 6 0 -3.547696 -0.259424 -1.777334 18 6 0 2.665984 -0.992356 1.062386 19 6 0 -5.327030 -1.140565 0.184209 20 6 0 -4.884645 -0.475831 -2.111457 21 6 0 -3.105048 2.705774 1.373436 22 6 0 2.426224 -1.373287 2.361544 23 6 0 -5.752026 -0.912997 -1.119058 24 6 0 3.961038 -0.571658 0.497260 25 6 0 -2.625319 3.807671 -0.347701 26 6 0 5.140664 -0.577550 1.264732 27 6 0 4.032664 -0.150483 -0.843016 28 6 0 6.350622 -0.175575 0.717254 29 6 0 5.237888 0.253461 -1.401969 30 6 0 6.408414 0.244268 -0.624122 31 6 0 7.654315 0.659609 -1.193596 32 1 0 -1.532776 -2.017340 1.027978 33 1 0 -0.384608 1.023926 1.175041 34 1 0 -1.874218 0.421606 1.936224 35 1 0 -0.168680 -2.145055 -1.712378 36 1 0 -1.810721 -2.717968 -1.355543 37 1 0 -0.414583 -3.508360 -0.604824 38 1 0 -1.072619 1.231553 -1.347314 39 1 0 -2.850934 0.073861 -2.536591 40 1 0 -6.007274 -1.482896 0.954250 41 1 0 -5.250582 -0.311705 -3.118342 42 1 0 -3.526861 2.336741 2.297465 43 1 0 3.115726 -1.435854 3.190234 44 1 0 -2.626814 4.576582 -1.107803 45 1 0 5.120123 -0.901428 2.299381 46 1 0 3.127986 -0.143645 -1.438551 47 1 0 7.252041 -0.185687 1.319896 48 1 0 5.279136 0.576698 -2.436361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798780 4.697010 0.000000 4 O 4.665502 4.289582 6.325971 0.000000 5 N 5.154497 3.666862 6.246524 2.951395 0.000000 6 N 2.575303 5.346115 8.760556 3.148372 4.820530 7 N 6.013181 4.803951 6.617496 2.799070 1.362829 8 N 7.242621 5.060965 6.487268 4.816534 2.198464 9 N 9.384216 12.887162 15.862224 9.585121 11.098380 10 C 3.910787 2.904320 5.695402 1.415928 2.499157 11 C 2.852360 3.098056 6.397107 2.406579 3.868617 12 C 3.742039 2.980883 6.412141 2.421866 1.458547 13 C 5.065576 2.381261 4.152925 2.433465 2.951292 14 C 3.921297 4.094042 6.409832 2.842814 5.066816 15 C 1.766452 4.158682 7.874789 3.047362 4.337043 16 C 5.270046 1.361538 3.602454 3.753697 3.520531 17 C 6.310320 3.628835 3.625498 2.763263 3.692010 18 C 2.552560 6.282397 10.028648 4.436429 5.691548 19 C 6.573658 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043810 3.891532 6.169410 4.229976 1.347027 22 C 1.723894 6.040226 10.205560 5.188610 5.935238 23 C 7.538968 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662036 11.190140 5.228122 6.633330 25 C 7.157701 5.454376 6.714457 4.048714 2.101155 26 C 4.723087 8.749523 12.494540 6.593837 7.748198 27 C 4.999937 8.098348 11.140166 4.952748 6.723601 28 C 6.100934 10.027588 13.602951 7.517212 8.763908 29 C 6.319801 9.462855 12.364810 6.121608 7.868916 30 C 6.794755 10.355687 13.551112 7.320375 8.824378 31 C 8.222135 11.748111 14.813810 8.545914 10.059077 32 H 2.777837 2.337565 6.100856 3.316662 4.136334 33 H 3.336438 3.898425 7.469130 2.614709 2.077559 34 H 3.494491 2.318472 6.360190 3.368789 2.063774 35 H 4.399900 4.957165 6.961728 2.559146 5.235993 36 H 4.789113 3.900806 5.475170 3.133739 5.219707 37 H 3.803868 4.596837 7.096072 3.870690 5.975622 38 H 5.272814 4.631056 6.426154 0.978400 2.457023 39 H 6.527043 4.507279 4.507537 2.343985 3.879260 40 H 6.968355 2.577450 2.617567 5.860236 5.266645 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952666 3.520255 6.183507 4.903518 2.135518 43 H 2.455651 6.854495 11.166269 6.236331 6.769722 44 H 8.089670 6.457727 7.224876 4.645754 3.142787 45 H 4.451945 8.718834 12.727474 7.086915 7.985416 46 H 4.934415 7.488679 10.224990 4.035280 6.088167 47 H 6.797115 10.879870 14.592179 8.552229 9.659625 48 H 7.142877 9.942627 12.487315 6.276487 8.179610 6 7 8 9 10 6 N 0.000000 7 N 5.101384 0.000000 8 N 6.975117 2.262440 0.000000 9 N 7.636467 10.689476 12.667134 0.000000 10 C 3.249785 3.008342 4.536122 10.423400 0.000000 11 C 2.506958 4.489790 5.987172 10.085037 1.572230 12 C 3.594053 2.448684 3.626179 10.459534 1.555469 13 C 4.698923 3.474843 4.471517 11.875770 1.542525 14 C 3.052681 5.432877 7.086055 10.151952 2.572100 15 C 1.300018 4.923107 6.533921 8.898607 2.579053 16 C 5.544674 4.370980 4.767712 12.973174 2.584762 17 C 5.536478 3.757090 4.790442 12.280686 2.561113 18 C 1.385124 6.021768 7.786305 6.883042 4.476094 19 C 6.879807 5.300482 5.331758 14.276500 3.879303 20 C 6.874013 4.792032 5.348420 13.639982 3.858983 21 C 6.070763 2.209495 1.328074 12.276019 3.633210 22 C 2.321374 6.534357 8.006423 7.792674 4.860387 23 C 7.429753 5.449905 5.579715 14.555875 4.346148 24 C 2.464449 6.721062 8.614877 5.408937 5.583202 25 C 6.411332 1.326980 1.359066 11.710912 4.165214 26 C 3.758695 7.884906 9.662454 4.843259 6.870389 27 C 2.843806 6.537221 8.613588 4.844128 5.649851 28 C 4.896248 8.738869 10.580930 3.518763 7.971281 29 C 4.232057 7.539724 9.628579 3.519036 6.942326 30 C 5.092855 8.590493 10.571648 2.595953 8.009683 31 C 6.490310 9.718290 11.702395 1.164493 9.328547 32 H 3.335614 5.005944 6.148929 10.970466 2.149315 33 H 2.966945 2.749235 4.169542 9.485074 2.168106 34 H 4.085562 3.319472 3.931722 11.152417 2.198919 35 H 2.834851 5.341114 7.231969 9.378960 2.853456 36 H 4.090491 5.570112 7.054949 11.121962 2.787629 37 H 3.281485 6.433138 8.042074 10.193242 3.518982 38 H 3.805205 1.944329 4.082390 9.748213 1.947732 39 H 5.318942 3.593342 5.007757 11.589256 2.725889 40 H 7.606466 6.136542 5.891141 15.110603 4.740156 41 H 7.619192 5.362977 5.929027 14.056126 4.728899 42 H 6.426044 3.239005 2.155235 12.889516 4.038664 43 H 3.364635 7.402644 8.758721 7.761501 5.882696 44 H 7.113781 2.106051 2.154522 11.860842 5.001757 45 H 4.121744 8.288078 9.906108 5.643002 7.159260 46 H 2.464423 5.816777 7.978554 5.660449 4.876583 47 H 5.861637 9.677400 11.439250 3.502120 8.946684 48 H 4.859214 7.683329 9.834491 3.502684 7.268867 11 12 13 14 15 11 C 0.000000 12 C 2.561632 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930631 3.090409 0.000000 15 C 1.512678 2.934001 3.901287 2.499261 0.000000 16 C 3.171583 3.120349 1.398556 3.831264 4.512454 17 C 3.595476 3.656082 1.400565 3.660189 4.953196 18 C 3.694939 4.487088 5.952249 4.305144 2.232441 19 C 4.455754 4.424706 2.458297 4.853850 5.853042 20 C 4.771023 4.823771 2.447796 4.713467 6.206768 21 C 4.946031 2.546792 3.675440 6.175820 5.474999 22 C 3.934210 4.642331 6.243915 4.770238 2.452319 23 C 5.093888 5.107535 2.803678 5.201066 6.559821 24 C 4.962668 5.601791 7.088210 5.364994 3.598146 25 C 5.687580 3.498761 4.298558 6.632344 6.185608 26 C 6.197911 6.732948 8.383776 6.649088 4.749560 27 C 5.245067 5.861405 7.107413 5.410713 4.137944 28 C 7.392063 7.861346 9.489642 7.728573 5.999401 29 C 6.610319 7.126295 8.378314 6.688090 5.526346 30 C 7.576700 8.040566 9.494654 7.752516 6.331640 31 C 8.953647 9.362733 10.795387 9.062171 7.744713 32 H 1.093025 2.828475 2.647665 2.153546 2.110593 33 H 2.802567 1.091792 3.480855 4.169102 2.593001 34 H 2.786134 1.089040 2.835016 4.261516 3.162677 35 H 2.176607 4.217886 3.561217 1.090702 2.764429 36 H 2.180662 4.265761 2.718115 1.092621 3.454347 37 H 2.170653 4.724994 4.031857 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809391 3.776298 39 H 3.791003 3.890240 2.135170 3.684036 4.987600 40 H 5.161875 5.107983 3.433495 5.623686 6.488157 41 H 5.656339 5.730207 3.432540 5.424060 7.066306 42 H 5.137681 2.884443 3.975227 6.451706 5.662739 43 H 4.967906 5.527997 7.248544 5.805895 3.511761 44 H 6.536387 4.482755 5.100534 7.351473 7.021553 45 H 6.385578 6.903206 8.649382 6.958022 4.881147 46 H 4.593901 5.274562 6.268411 4.647397 3.731603 47 H 8.330741 8.757225 10.470491 8.704671 6.895201 48 H 7.070924 7.559829 8.627090 7.013291 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680780 6.871027 0.000000 19 C 1.387746 2.791072 8.042476 0.000000 20 C 2.762599 1.394956 8.206831 2.430567 0.000000 21 C 3.831993 4.349217 6.861321 4.598454 5.043218 22 C 6.704263 7.352464 1.374921 8.056543 8.617539 23 C 2.371190 2.391559 8.696430 1.389573 1.388640 24 C 7.955868 7.851901 1.474285 9.310738 9.222835 25 C 4.978010 4.408616 7.281929 5.662791 5.154006 26 C 9.169225 9.211025 2.517350 10.538365 10.579028 27 C 8.161647 7.638500 2.491409 9.467804 9.012946 28 C 10.367339 10.208169 3.789829 11.729574 11.589780 29 C 9.484166 8.808544 3.773566 10.773893 10.173541 30 C 10.516468 10.035325 4.287112 11.844484 11.413322 31 C 11.863799 11.254795 5.718556 13.177795 12.623676 32 H 2.750838 3.875557 4.322194 3.984601 4.844309 33 H 4.150745 4.513162 3.658441 5.485828 5.770674 34 H 2.899345 4.129751 4.834906 4.175146 5.123650 35 H 4.565920 3.870087 4.130780 5.587004 5.018556 36 H 3.364274 3.039642 5.372616 4.150116 3.879123 37 H 4.545039 4.663342 4.312744 5.510096 5.607819 38 H 4.046105 2.921290 4.972884 5.106125 4.246247 39 H 3.357201 1.083064 6.672768 3.874097 2.149159 40 H 2.155457 3.874010 8.687792 1.082999 3.416582 41 H 3.846335 2.168146 8.978518 3.405832 1.083819 42 H 3.757292 4.831614 7.138602 4.449507 5.403029 43 H 7.626207 8.394159 2.219616 8.966801 9.645492 44 H 5.868318 4.968224 7.983514 6.453388 5.624233 45 H 9.290564 9.600149 2.749768 10.661808 10.942212 46 H 7.405574 6.685276 2.681127 8.666862 8.047696 47 H 11.295343 11.235328 4.663576 12.666278 12.615765 48 H 9.823522 8.890803 4.640229 11.059255 10.223299 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129768 8.900013 0.000000 24 C 7.838291 2.544370 9.852543 0.000000 25 C 2.099198 7.726605 5.714543 7.954406 0.000000 26 C 8.876024 3.033873 11.155523 1.407326 9.063145 27 C 8.001112 3.787493 9.818238 1.406719 7.761511 28 C 9.906687 4.420306 12.263358 2.432158 9.877646 29 C 9.128050 4.971499 11.055265 2.432743 8.693326 30 C 10.027723 5.233405 12.225406 2.812985 9.715070 31 C 11.249015 6.641131 13.498467 4.244444 10.784095 32 H 4.989908 4.226923 4.861215 5.705580 6.084151 33 H 3.204492 3.880102 6.150101 4.678665 3.884426 34 H 2.655013 4.679352 5.114031 6.091584 4.152818 35 H 6.455622 4.891420 5.748370 4.940915 6.582732 36 H 6.208026 5.794532 4.341397 6.430608 6.653065 37 H 7.054614 4.629045 5.957235 5.383759 7.647076 38 H 3.702240 5.725620 5.152480 5.656123 3.169619 39 H 4.720154 7.344001 3.376333 7.484911 4.333991 40 H 5.113080 8.550811 2.165304 10.020301 6.412706 41 H 5.821045 9.491546 2.147123 9.899196 5.615845 42 H 1.080712 7.014815 5.213903 8.232141 3.158055 43 H 7.691025 1.079840 9.873217 2.951863 8.542314 44 H 3.144070 8.542278 6.316847 8.513542 1.081194 45 H 9.028994 2.735619 11.396907 2.167918 9.443226 46 H 7.407913 4.055270 8.919002 2.150473 7.064231 47 H 10.753265 5.077789 13.250783 3.414148 10.783785 48 H 9.452093 5.912821 11.208971 3.415002 8.791023 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431739 0.000000 30 C 2.418748 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831094 6.161160 8.101642 7.543413 8.420618 33 H 5.753382 4.996406 6.856507 6.232741 7.070361 34 H 7.117428 6.553069 8.336097 7.858363 8.671149 35 H 6.285649 4.731321 7.230716 5.922855 7.081761 36 H 7.731041 6.403110 8.795896 7.649473 8.767212 37 H 6.553294 5.577641 7.656589 6.836459 7.786905 38 H 6.978576 5.313027 7.832430 6.386091 7.580475 39 H 8.873558 7.092421 9.763112 8.169986 9.456326 40 H 11.188949 10.286197 12.429113 11.619827 12.634226 41 H 11.280958 9.559380 12.219585 10.642996 11.935763 42 H 9.202479 8.555426 10.313751 9.738927 10.565217 43 H 2.923117 4.331288 4.262450 5.333449 5.311677 44 H 9.619133 8.170918 10.320281 8.979390 10.031861 45 H 1.084351 3.408980 2.131693 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414412 2.162354 48 H 3.879375 2.149705 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823649 0.000000 33 H 8.388530 3.254107 0.000000 34 H 10.032216 2.624871 1.777956 0.000000 35 H 8.326735 3.063759 4.292581 4.775867 0.000000 36 H 10.050928 2.499861 4.737027 4.549361 1.775348 37 H 9.100864 2.477810 4.869336 4.902254 1.773625 38 H 8.747006 4.050810 2.622736 3.475658 3.514521 39 H 10.606930 4.337835 4.556490 4.591402 3.577345 40 H 13.994376 4.506906 6.160137 4.655487 6.452793 41 H 13.083747 5.824366 6.625311 6.122599 5.582440 42 H 11.832961 4.954391 3.585676 2.555282 6.887867 43 H 6.648888 5.159656 4.729044 5.470123 5.943559 44 H 11.002347 7.016999 4.781237 5.205413 7.182502 45 H 4.589101 6.864604 5.939124 7.127630 6.753684 46 H 4.603571 5.596177 4.531269 6.060583 3.866345 47 H 2.682162 8.978484 7.733211 9.167184 8.252327 48 H 2.681942 8.070491 6.732030 8.385346 6.132763 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017907 4.842631 0.000000 39 H 3.204875 4.743399 2.432495 0.000000 40 H 4.946878 6.149098 6.084098 4.957010 0.000000 41 H 4.553043 6.318486 4.793074 2.499081 4.304681 42 H 6.468360 7.230129 4.530911 5.380111 4.748295 43 H 6.824792 5.582188 6.726562 8.406949 9.393134 44 H 7.344238 8.397216 3.696229 4.729288 7.238566 45 H 8.043313 6.772257 7.496536 9.374196 11.223477 46 H 5.569996 4.956431 4.420925 6.082802 9.537928 47 H 9.782846 8.574487 8.855650 10.817114 13.327636 48 H 7.892342 7.242973 6.477627 8.146221 11.963328 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538356 7.691130 0.000000 44 H 5.900997 4.174065 9.359448 0.000000 45 H 11.715418 9.233422 2.257617 10.081296 0.000000 46 H 8.546949 8.024781 4.805789 7.450346 4.302904 47 H 13.267608 11.113191 4.708522 11.232306 2.452906 48 H 10.589113 10.151475 6.355256 8.959252 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690350 0.0620745 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2344521811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2833 2633. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000663 -0.000003343 -0.000002410 2 9 0.000000424 -0.000002855 -0.000000814 3 9 -0.000000046 0.000000832 -0.000000168 4 8 -0.000000247 0.000001497 0.000000534 5 7 -0.000000266 -0.000001326 0.000003213 6 7 0.000000236 -0.000000109 -0.000001446 7 7 -0.000000343 0.000000280 0.000003783 8 7 -0.000000353 -0.000001637 0.000005774 9 7 -0.000000446 0.000003471 0.000000020 10 6 0.000000164 -0.000000073 0.000000164 11 6 0.000000178 -0.000000392 -0.000001791 12 6 0.000000103 -0.000001608 0.000001465 13 6 -0.000000046 0.000000215 -0.000000121 14 6 0.000000255 0.000001010 -0.000003212 15 6 0.000000371 -0.000001113 -0.000001772 16 6 0.000000101 -0.000001313 -0.000000182 17 6 -0.000000373 0.000001812 0.000000245 18 6 0.000000318 -0.000001011 -0.000001656 19 6 0.000000211 -0.000001041 -0.000000460 20 6 -0.000000321 0.000002033 0.000000374 21 6 -0.000000331 -0.000002077 0.000004320 22 6 0.000000584 -0.000002809 -0.000002113 23 6 -0.000000048 0.000000662 -0.000000305 24 6 0.000000213 -0.000000110 -0.000001260 25 6 -0.000000745 0.000000052 0.000005858 26 6 0.000000182 -0.000000952 -0.000001503 27 6 -0.000000194 0.000001680 -0.000000753 28 6 0.000000048 -0.000000165 -0.000000801 29 6 -0.000000497 0.000002612 -0.000000513 30 6 -0.000000170 0.000001793 -0.000000690 31 6 -0.000000048 0.000002773 -0.000000417 32 1 0.000000450 -0.000001607 -0.000002299 33 1 0.000000038 -0.000001613 0.000001576 34 1 0.000000230 -0.000002892 0.000000991 35 1 0.000000018 0.000002247 -0.000002675 36 1 0.000000173 0.000001519 -0.000003155 37 1 0.000000390 0.000000753 -0.000004444 38 1 -0.000000421 0.000001621 0.000001982 39 1 -0.000000405 0.000002918 0.000000738 40 1 0.000000357 -0.000002173 -0.000000839 41 1 -0.000000492 0.000003338 0.000000605 42 1 0.000000031 -0.000003585 0.000003787 43 1 0.000000724 -0.000003789 -0.000002320 44 1 -0.000000846 0.000001051 0.000006591 45 1 0.000000556 -0.000002275 -0.000001983 46 1 -0.000000188 0.000002361 -0.000000559 47 1 0.000000295 -0.000000684 -0.000001329 48 1 -0.000000486 0.000004022 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000051 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 19 20 21 100 DE= 2.27D-11 DEPred=-5.41D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00241 0.00286 0.00328 0.00539 Eigenvalues --- 0.00691 0.00965 0.01420 0.01440 0.01477 Eigenvalues --- 0.01750 0.01774 0.01954 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02125 0.02133 Eigenvalues --- 0.02144 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02284 0.02403 Eigenvalues --- 0.02446 0.02681 0.02938 0.03767 0.04673 Eigenvalues --- 0.04806 0.04908 0.05350 0.05502 0.05597 Eigenvalues --- 0.05622 0.05838 0.05898 0.06573 0.07256 Eigenvalues --- 0.07944 0.08252 0.08398 0.09412 0.12518 Eigenvalues --- 0.13987 0.14810 0.15610 0.15993 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16011 0.16035 Eigenvalues --- 0.16058 0.16104 0.16114 0.16438 0.17172 Eigenvalues --- 0.17763 0.18859 0.19513 0.20292 0.21981 Eigenvalues --- 0.22448 0.22732 0.23023 0.23978 0.24022 Eigenvalues --- 0.24272 0.24397 0.24892 0.24937 0.24998 Eigenvalues --- 0.25106 0.25630 0.25791 0.26209 0.26455 Eigenvalues --- 0.28130 0.28346 0.28944 0.29478 0.30653 Eigenvalues --- 0.31525 0.32218 0.33066 0.34381 0.34438 Eigenvalues --- 0.34550 0.34712 0.34750 0.34852 0.35164 Eigenvalues --- 0.35395 0.35435 0.35471 0.35541 0.35631 Eigenvalues --- 0.35667 0.35707 0.35866 0.36063 0.36168 Eigenvalues --- 0.36274 0.40782 0.41326 0.41394 0.41792 Eigenvalues --- 0.42203 0.42855 0.44080 0.44443 0.45299 Eigenvalues --- 0.45702 0.46275 0.46314 0.46973 0.47130 Eigenvalues --- 0.47190 0.48267 0.48617 0.49789 0.50725 Eigenvalues --- 0.51326 0.53031 0.53717 0.55622 0.59619 Eigenvalues --- 0.62317 0.63477 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.56858483D-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= 4.59700945D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87562 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 -0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 0.00000 0.00000 0.00000 0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 0.00000 0.00000 -0.72172 D7 1.40255 -0.00000 0.00000 0.00000 0.00000 1.40255 D8 3.12278 0.00000 0.00000 0.00001 0.00001 3.12279 D9 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 0.00000 0.00000 0.00000 0.00000 -0.98755 D11 1.10363 0.00000 0.00000 0.00000 0.00000 1.10363 D12 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D13 2.13350 0.00000 0.00000 0.00001 0.00001 2.13350 D14 -2.05851 0.00000 0.00000 0.00001 0.00001 -2.05850 D15 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296 D16 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D17 -3.13812 -0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12537 -0.00000 0.00000 -0.00001 -0.00001 -3.12538 D19 0.02224 -0.00000 0.00000 -0.00001 -0.00001 0.02224 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 0.00000 0.00000 -3.11144 D22 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D26 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92762 0.00000 0.00000 0.00001 0.00001 -0.92761 D31 1.24894 0.00000 0.00000 0.00001 0.00001 1.24895 D32 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98726 D33 -2.99529 0.00000 0.00000 0.00001 0.00001 -2.99528 D34 -0.81873 0.00000 0.00000 0.00001 0.00001 -0.81872 D35 1.22825 0.00000 0.00000 0.00001 0.00001 1.22826 D36 1.16666 0.00000 0.00000 0.00001 0.00001 1.16667 D37 -2.93996 0.00000 0.00000 0.00001 0.00001 -2.93995 D38 -0.89298 0.00000 0.00000 0.00001 0.00001 -0.89297 D39 1.14740 -0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 0.00000 0.00000 -0.00000 -0.00000 -0.93904 D41 -3.03922 0.00000 0.00000 -0.00000 -0.00000 -3.03923 D42 -3.08887 -0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 -0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 0.00000 0.00000 -0.00000 -0.00000 1.11827 D48 -3.10262 0.00000 0.00000 0.00000 0.00000 -3.10262 D49 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 0.00000 0.00000 0.00000 0.00000 1.12337 D51 -2.01385 0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 0.00000 0.00000 0.00000 0.00000 -0.99257 D53 2.15339 0.00000 0.00000 0.00000 0.00000 2.15339 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08208 0.00000 0.00000 0.00000 0.00000 -1.08207 D58 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D59 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D60 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D61 1.05671 0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96115 0.00000 0.00000 0.00002 0.00002 1.96118 D64 -1.22127 0.00000 0.00000 0.00002 0.00002 -1.22125 D65 -2.13087 0.00000 0.00000 0.00002 0.00002 -2.13084 D66 0.96989 0.00000 0.00000 0.00002 0.00002 0.96992 D67 -0.07570 0.00000 0.00000 0.00002 0.00002 -0.07568 D68 3.02506 0.00000 0.00000 0.00002 0.00002 3.02508 D69 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 D89 -3.09235 -0.00000 0.00000 0.00003 0.00003 -3.09232 D90 0.04977 0.00000 0.00000 0.00003 0.00003 0.04980 D91 0.05061 0.00000 0.00000 0.00003 0.00003 0.05065 D92 -3.09045 0.00000 0.00000 0.00003 0.00003 -3.09042 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 -0.00000 0.00000 0.00000 0.00000 -3.13611 D105 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13693 D112 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 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 0.000039 0.000004 NO Predicted change in Energy=-8.282863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779814 2.571938 2 9 0 -3.577692 -1.139197 1.743120 3 9 0 -7.049521 -1.127858 -1.420451 4 8 0 -0.882469 0.274148 -1.279916 5 7 0 -2.122114 2.064592 0.712150 6 7 0 1.551497 -1.020743 0.240380 7 7 0 -1.799233 2.770883 -0.407763 8 7 0 -3.447449 3.818513 0.734378 9 7 0 8.667854 0.997794 -1.656617 10 6 0 -1.573646 -0.217563 -0.146184 11 6 0 -0.893209 -1.575617 0.259525 12 6 0 -1.443054 0.809676 1.014510 13 6 0 -3.058495 -0.466919 -0.481488 14 6 0 -0.817702 -2.546695 -0.933195 15 6 0 0.479822 -1.401661 0.870032 16 6 0 -3.987531 -0.910851 0.464966 17 6 0 -3.547704 -0.259442 -1.777331 18 6 0 2.665978 -0.992373 1.062387 19 6 0 -5.327034 -1.140544 0.184232 20 6 0 -4.884658 -0.475840 -2.111444 21 6 0 -3.105007 2.705792 1.373412 22 6 0 2.426221 -1.373324 2.361541 23 6 0 -5.752036 -0.912988 -1.119035 24 6 0 3.961029 -0.571659 0.497266 25 6 0 -2.625280 3.807666 -0.347740 26 6 0 5.140664 -0.577592 1.264726 27 6 0 4.032643 -0.150425 -0.842992 28 6 0 6.350618 -0.175597 0.717253 29 6 0 5.237863 0.253538 -1.401940 30 6 0 6.408397 0.244306 -0.624105 31 6 0 7.654294 0.659666 -1.193574 32 1 0 -1.532785 -2.017347 1.027980 33 1 0 -0.384588 1.023914 1.175014 34 1 0 -1.874199 0.421613 1.936210 35 1 0 -0.168685 -2.145087 -1.712373 36 1 0 -1.810732 -2.717987 -1.355538 37 1 0 -0.414600 -3.508384 -0.604811 38 1 0 -1.072613 1.231523 -1.347340 39 1 0 -2.850943 0.073829 -2.536595 40 1 0 -6.007277 -1.482862 0.954281 41 1 0 -5.250599 -0.311722 -3.118328 42 1 0 -3.526816 2.336773 2.297448 43 1 0 3.115725 -1.435898 3.190228 44 1 0 -2.626773 4.576570 -1.107849 45 1 0 5.120132 -0.901518 2.299359 46 1 0 3.127958 -0.143556 -1.438517 47 1 0 7.252043 -0.185741 1.319885 48 1 0 5.279101 0.576822 -2.436318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665518 4.289583 6.325971 0.000000 5 N 5.154521 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346106 8.760557 3.148370 4.820506 7 N 6.013207 4.803951 6.617495 2.799069 1.362829 8 N 7.242644 5.060969 6.487280 4.816537 2.198464 9 N 9.384216 12.887139 15.862222 9.585105 11.098312 10 C 3.910798 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742061 2.980882 6.412141 2.421867 1.458547 13 C 5.065581 2.381261 4.152925 2.433466 2.951293 14 C 3.921286 4.094052 6.409843 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047368 4.337040 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310325 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282386 10.028648 4.436433 5.691532 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452786 4.123816 2.364156 4.155892 4.696607 21 C 6.043831 3.891536 6.169419 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188623 5.935244 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662021 11.190139 5.228120 6.633297 25 C 7.157726 5.454378 6.714464 4.048715 2.101155 26 C 4.723088 8.749514 12.494542 6.593845 7.748188 27 C 4.999936 8.098324 11.140161 4.952725 6.723526 28 C 6.100935 10.027575 13.602952 7.517213 8.763884 29 C 6.319800 9.462829 12.364806 6.121583 7.868835 30 C 6.794755 10.355666 13.551110 7.320363 8.824322 31 C 8.222136 11.748089 14.813808 8.545899 10.059014 32 H 2.777836 2.337567 6.100851 3.316661 4.136337 33 H 3.336466 3.898424 7.469130 2.614711 2.077559 34 H 3.494509 2.318470 6.360188 3.368789 2.063774 35 H 4.399889 4.957174 6.961744 2.559142 5.235991 36 H 4.789104 3.900822 5.475184 3.133730 5.219709 37 H 3.803848 4.596845 7.096080 3.870687 5.975622 38 H 5.272834 4.631056 6.426155 0.978400 2.457022 39 H 6.527049 4.507278 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860237 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952685 3.520261 6.183518 4.903521 2.135518 43 H 2.455652 6.854487 11.166266 6.236345 6.769732 44 H 8.089695 6.457729 7.224882 4.645755 3.142787 45 H 4.451947 8.718833 12.727478 7.086933 7.985435 46 H 4.934413 7.488649 10.224983 4.035240 6.088066 47 H 6.797116 10.879861 14.592182 8.552236 9.659615 48 H 7.142876 9.942596 12.487308 6.276450 8.179505 6 7 8 9 10 6 N 0.000000 7 N 5.101363 0.000000 8 N 6.975091 2.262440 0.000000 9 N 7.636467 10.689406 12.667040 0.000000 10 C 3.249776 3.008341 4.536126 10.423379 0.000000 11 C 2.506958 4.489789 5.987175 10.085038 1.572229 12 C 3.594030 2.448685 3.626179 10.459483 1.555469 13 C 4.698919 3.474843 4.471526 11.875756 1.542526 14 C 3.052690 5.432874 7.086060 10.151972 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544669 4.370980 4.767720 12.973158 2.584763 17 C 5.536478 3.757091 4.790454 12.280680 2.561114 18 C 1.385124 6.021756 7.786283 6.883042 4.476090 19 C 6.879803 5.300481 5.331768 14.276488 3.879303 20 C 6.874015 4.792033 5.348433 13.639980 3.858984 21 C 6.070737 2.209495 1.328074 12.275936 3.633213 22 C 2.321374 6.534368 8.006425 7.792675 4.860391 23 C 7.429752 5.449905 5.579727 14.555869 4.346148 24 C 2.464449 6.721033 8.614835 5.408938 5.583192 25 C 6.411310 1.326980 1.359066 11.710825 4.165216 26 C 3.758694 7.884901 9.662437 4.843259 6.870388 27 C 2.843806 6.537143 8.613498 4.844128 5.649825 28 C 4.896247 8.738848 10.580894 3.518764 7.971275 29 C 4.232056 7.539637 9.628476 3.519036 6.942299 30 C 5.092854 8.590436 10.571573 2.595953 8.009665 31 C 6.490310 9.718225 11.702308 1.164493 9.328527 32 H 3.335615 5.005946 6.148935 10.970468 2.149314 33 H 2.966916 2.749237 4.169540 9.485016 2.168106 34 H 4.085539 3.319472 3.931722 11.152367 2.198918 35 H 2.834859 5.341110 7.231972 9.378979 2.853456 36 H 4.090498 5.570108 7.054958 11.121980 2.787628 37 H 3.281500 6.433135 8.042078 10.193278 3.518982 38 H 3.805195 1.944327 4.082391 9.748178 1.947732 39 H 5.318943 3.593343 5.007768 11.589252 2.725888 40 H 7.606462 6.136541 5.891150 15.110589 4.740157 41 H 7.619196 5.362979 5.929042 14.056129 4.728900 42 H 6.426018 3.239006 2.155235 12.889432 4.038668 43 H 3.364635 7.402659 8.758727 7.761502 5.882702 44 H 7.113760 2.106051 2.154522 11.860750 5.001758 45 H 4.121743 8.288103 9.906125 5.643002 7.159269 46 H 2.464423 5.816668 7.978437 5.660450 4.876544 47 H 5.861636 9.677396 11.439231 3.502120 8.946683 48 H 4.859213 7.683213 9.834356 3.502684 7.268831 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539896 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171585 3.120348 1.398557 3.831274 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853862 5.853040 20 C 4.771023 4.823772 2.447796 4.713474 6.206769 21 C 4.946034 2.546792 3.675447 6.175825 5.474994 22 C 3.934210 4.642335 6.243917 4.770233 2.452319 23 C 5.093889 5.107535 2.803678 5.201076 6.559821 24 C 4.962668 5.601762 7.088204 5.365003 3.598146 25 C 5.687581 3.498761 4.298563 6.632346 6.185606 26 C 6.197911 6.732938 8.383776 6.649086 4.749559 27 C 5.245067 5.861345 7.107396 5.410739 4.137943 28 C 7.392063 7.861326 9.489639 7.728577 5.999401 29 C 6.610319 7.126232 8.378296 6.688117 5.526345 30 C 7.576700 8.040522 9.494642 7.752532 6.331639 31 C 8.953647 9.362686 10.795374 9.062189 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592997 34 H 2.786133 1.089040 2.835015 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718122 1.092621 3.454347 37 H 2.170653 4.724993 4.031861 1.093240 2.722762 38 H 3.239481 2.427657 2.752841 3.809387 3.776301 39 H 3.791000 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623699 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884444 3.975236 6.451714 5.662734 43 H 4.967907 5.528003 7.248546 5.805889 3.511761 44 H 6.536387 4.482755 5.100538 7.351473 7.021553 45 H 6.385578 6.903220 8.649389 6.958010 4.881147 46 H 4.593902 5.274481 6.268387 4.647437 3.731601 47 H 8.330741 8.757216 10.470492 8.704669 6.895201 48 H 7.070925 7.559750 8.627066 7.013327 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832000 4.349226 6.861299 4.598462 5.043229 22 C 6.704260 7.352468 1.374921 8.056539 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955859 7.851901 1.474285 9.310732 9.222837 25 C 4.978014 4.408624 7.281913 5.662796 5.154014 26 C 9.169221 9.211030 2.517350 10.538362 10.579033 27 C 8.161629 7.638491 2.491409 9.467791 9.012941 28 C 10.367332 10.208171 3.789829 11.729568 11.589783 29 C 9.484147 8.808534 3.773565 10.773878 10.173535 30 C 10.516454 10.035320 4.287112 11.844474 11.413320 31 C 11.863784 11.254790 5.718556 13.177783 12.623675 32 H 2.750836 3.875552 4.322194 3.984598 4.844303 33 H 4.150745 4.513164 3.658422 5.485827 5.770675 34 H 2.899343 4.129750 4.834887 4.175144 5.123649 35 H 4.565932 3.870097 4.130782 5.587019 5.018569 36 H 3.364288 3.039643 5.372619 4.150133 3.879129 37 H 4.545046 4.663344 4.312751 5.510105 5.607823 38 H 4.046106 2.921292 4.972882 5.106125 4.246249 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757301 4.831624 7.138577 4.449517 5.403041 43 H 7.626203 8.394164 2.219616 8.966796 9.645494 44 H 5.868322 4.968232 7.983500 6.453393 5.624241 45 H 9.290566 9.600159 2.749768 10.661809 10.942221 46 H 7.405551 6.685260 2.681126 8.666844 8.047686 47 H 11.295340 11.235334 4.663577 12.666275 12.615771 48 H 9.823497 8.890787 4.640229 11.059237 10.223289 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129778 8.900012 0.000000 24 C 7.838251 2.544370 9.852541 0.000000 25 C 2.099198 7.726612 5.714549 7.954369 0.000000 26 C 8.876007 3.033874 11.155524 1.407326 9.063135 27 C 8.001029 3.787493 9.818230 1.406719 7.761424 28 C 9.906653 4.420307 12.263357 2.432158 9.877618 29 C 9.127957 4.971499 11.055257 2.432743 8.693226 30 C 10.027654 5.233406 12.225401 2.812985 9.715001 31 C 11.248938 6.641132 13.498462 4.244445 10.784015 32 H 4.989914 4.226923 4.861210 5.705581 6.084154 33 H 3.204490 3.880109 6.150101 4.678630 3.884425 34 H 2.655014 4.679351 5.114029 6.091554 4.152819 35 H 6.455624 4.891414 5.748385 4.940923 6.582732 36 H 6.208035 5.794529 4.341410 6.430616 6.653067 37 H 7.054618 4.629037 5.957242 5.383777 7.647077 38 H 3.702241 5.725632 5.152481 5.656110 3.169620 39 H 4.720162 7.344008 3.376333 7.484913 4.333999 40 H 5.113087 8.550805 2.165304 10.020292 6.412709 41 H 5.821055 9.491551 2.147122 9.899201 5.615854 42 H 1.080712 7.014811 5.213914 8.232098 3.158055 43 H 7.691029 1.079840 9.873215 2.951862 8.542326 44 H 3.144070 8.542287 6.316853 8.513507 1.081194 45 H 9.029007 2.735621 11.396912 2.167918 9.443250 46 H 7.407806 4.055268 8.918991 2.150473 7.064114 47 H 10.753246 5.077790 13.250785 3.414148 10.783774 48 H 9.451975 5.912820 11.208959 3.415002 8.790891 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161162 8.101643 7.543414 8.420619 33 H 5.753371 4.996333 6.856483 6.232666 7.070309 34 H 7.117415 6.553012 8.336074 7.858303 8.671105 35 H 6.285646 4.731348 7.230718 5.922883 7.081776 36 H 7.731039 6.403132 8.795898 7.649497 8.767226 37 H 6.553294 5.577686 7.656598 6.836506 7.786934 38 H 6.978580 5.312982 7.832425 6.386042 7.580447 39 H 8.873565 7.092414 9.763117 8.169977 9.456324 40 H 11.188943 10.286183 12.429106 11.619812 12.634214 41 H 11.280966 9.559380 12.219593 10.642995 11.935766 42 H 9.202458 8.555345 10.313714 9.738836 10.565148 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619125 8.170830 10.320254 8.979287 10.031791 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388474 3.254111 0.000000 34 H 10.032168 2.624875 1.777956 0.000000 35 H 8.326752 3.063759 4.292573 4.775865 0.000000 36 H 10.050944 2.499862 4.737025 4.549365 1.775348 37 H 9.100897 2.477809 4.869333 4.902254 1.773625 38 H 8.746974 4.050809 2.622737 3.475657 3.514517 39 H 10.606927 4.337828 4.556491 4.591401 3.577351 40 H 13.994364 4.506904 6.160136 4.655484 6.452808 41 H 13.083751 5.824360 6.625313 6.122598 5.582453 42 H 11.832883 4.954399 3.585673 2.555283 6.887871 43 H 6.648888 5.159655 4.729055 5.470124 5.943552 44 H 11.002264 7.017002 4.781237 5.205413 7.182501 45 H 4.589102 6.864603 5.939140 7.127638 6.753670 46 H 4.603572 5.596179 4.531171 6.060510 3.866391 47 H 2.682163 8.978484 7.733200 9.167171 8.252323 48 H 2.681942 8.070493 6.731938 8.385273 6.132802 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204867 4.743396 2.432497 0.000000 40 H 4.946897 6.149109 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793076 2.499082 4.304680 42 H 6.468373 7.230135 4.530912 5.380120 4.748304 43 H 6.824787 5.582179 6.726577 8.406956 9.393127 44 H 7.344239 8.397216 3.696229 4.729296 7.238570 45 H 8.043302 6.772238 7.496557 9.374209 11.223476 46 H 5.570031 4.956496 4.420854 6.082787 9.537911 47 H 9.782844 8.574487 8.855654 10.817122 13.327631 48 H 7.892375 7.243035 6.477560 8.146206 11.963310 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691128 0.000000 44 H 5.901007 4.174065 9.359462 0.000000 45 H 11.715428 9.233430 2.257622 10.081323 0.000000 46 H 8.546945 8.024680 4.805786 7.450226 4.302904 47 H 13.267617 11.113168 4.708524 11.232297 2.452907 48 H 10.589110 10.151361 6.355254 8.959111 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690344 0.0620748 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350332213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3233 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1431 430. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000701 -0.000003297 -0.000002377 2 9 0.000000447 -0.000002862 -0.000000779 3 9 -0.000000171 0.000000810 -0.000000236 4 8 -0.000000292 0.000001591 0.000000748 5 7 -0.000000304 -0.000001109 0.000003283 6 7 0.000000114 -0.000000119 -0.000001530 7 7 -0.000000587 0.000000126 0.000004417 8 7 -0.000000602 -0.000001457 0.000005893 9 7 -0.000000579 0.000003399 0.000000063 10 6 -0.000000239 -0.000000068 0.000000065 11 6 0.000000318 -0.000000562 -0.000001858 12 6 0.000000002 -0.000001518 0.000001410 13 6 -0.000000089 0.000000106 0.000000064 14 6 0.000000169 0.000001169 -0.000003061 15 6 0.000000304 -0.000001094 -0.000001791 16 6 0.000000330 -0.000001115 -0.000000767 17 6 -0.000000040 0.000001811 0.000000674 18 6 0.000000280 -0.000001050 -0.000001634 19 6 0.000000255 -0.000001060 -0.000000450 20 6 -0.000000271 0.000002094 0.000000200 21 6 0.000000076 -0.000002614 0.000004135 22 6 0.000000583 -0.000002784 -0.000002046 23 6 -0.000000086 0.000000558 0.000000055 24 6 0.000000109 -0.000000078 -0.000001325 25 6 -0.000000483 0.000000130 0.000005293 26 6 0.000000373 -0.000000911 -0.000001480 27 6 -0.000000092 0.000001706 -0.000000780 28 6 0.000000173 0.000000047 -0.000001329 29 6 -0.000000216 0.000002600 -0.000000375 30 6 -0.000000278 0.000001684 -0.000000513 31 6 -0.000000102 0.000002782 -0.000000352 32 1 0.000000506 -0.000001609 -0.000002307 33 1 0.000000016 -0.000001650 0.000001533 34 1 0.000000279 -0.000002823 0.000000961 35 1 0.000000015 0.000002206 -0.000002696 36 1 0.000000178 0.000001509 -0.000003193 37 1 0.000000419 0.000000695 -0.000004480 38 1 -0.000000407 0.000001604 0.000001878 39 1 -0.000000487 0.000002938 0.000000658 40 1 0.000000361 -0.000002178 -0.000000859 41 1 -0.000000500 0.000003351 0.000000540 42 1 0.000000037 -0.000003555 0.000003764 43 1 0.000000736 -0.000003800 -0.000002277 44 1 -0.000000901 0.000001105 0.000006646 45 1 0.000000481 -0.000002316 -0.000001868 46 1 -0.000000257 0.000002329 -0.000000607 47 1 0.000000216 -0.000000683 -0.000001327 48 1 -0.000000495 0.000003964 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001811 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 0.000000058 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 19 20 21 101 DE= -1.14D-11 DEPred=-8.28D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00038 0.00236 0.00271 0.00329 0.00543 Eigenvalues --- 0.00697 0.00967 0.01416 0.01435 0.01473 Eigenvalues --- 0.01754 0.01766 0.01962 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02144 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02284 0.02403 Eigenvalues --- 0.02446 0.02674 0.02937 0.03769 0.04769 Eigenvalues --- 0.04825 0.04950 0.05368 0.05505 0.05622 Eigenvalues --- 0.05643 0.05847 0.05890 0.06576 0.07267 Eigenvalues --- 0.07957 0.08248 0.08402 0.09413 0.12562 Eigenvalues --- 0.14013 0.14812 0.15695 0.15993 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16036 Eigenvalues --- 0.16055 0.16106 0.16117 0.16407 0.17173 Eigenvalues --- 0.17758 0.18846 0.19557 0.20258 0.21998 Eigenvalues --- 0.22451 0.22746 0.23098 0.23994 0.24051 Eigenvalues --- 0.24288 0.24415 0.24894 0.24973 0.25019 Eigenvalues --- 0.25115 0.25628 0.25788 0.26215 0.26468 Eigenvalues --- 0.28113 0.28338 0.29025 0.29496 0.30707 Eigenvalues --- 0.31660 0.32242 0.33136 0.34406 0.34458 Eigenvalues --- 0.34549 0.34680 0.34753 0.34871 0.35170 Eigenvalues --- 0.35429 0.35438 0.35481 0.35543 0.35634 Eigenvalues --- 0.35666 0.35725 0.35889 0.36051 0.36179 Eigenvalues --- 0.36282 0.40882 0.41346 0.41359 0.41861 Eigenvalues --- 0.42260 0.42869 0.44081 0.44237 0.45278 Eigenvalues --- 0.45743 0.46298 0.46401 0.46933 0.47145 Eigenvalues --- 0.47212 0.48335 0.48612 0.49809 0.50908 Eigenvalues --- 0.51365 0.53049 0.53750 0.55654 0.59895 Eigenvalues --- 0.62250 0.63521 1.25822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.68555731D-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: 0.19024 0.80976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94557 0.00000 -0.00000 0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A45 1.99849 0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 0.00000 -0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 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2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 0.00000 -0.00000 0.00000 -0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 0.00000 2.09268 A76 2.09776 -0.00000 -0.00000 0.00000 -0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A81 2.08918 0.00000 0.00000 -0.00000 -0.00000 2.08918 A82 2.09636 -0.00000 -0.00000 0.00000 0.00000 2.09636 A83 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A84 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D5 -2.79926 0.00000 -0.00000 0.00000 -0.00000 -2.79926 D6 -0.72172 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 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=-1.755895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779810 2.571935 2 9 0 -3.577693 -1.139207 1.743115 3 9 0 -7.049520 -1.127858 -1.420458 4 8 0 -0.882469 0.274158 -1.279912 5 7 0 -2.122120 2.064591 0.712161 6 7 0 1.551499 -1.020742 0.240377 7 7 0 -1.799240 2.770887 -0.407749 8 7 0 -3.447458 3.818509 0.734397 9 7 0 8.667861 0.997775 -1.656623 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893208 -1.575614 0.259521 12 6 0 -1.443058 0.809675 1.014516 13 6 0 -3.058495 -0.466916 -0.481489 14 6 0 -0.817700 -2.546688 -0.933203 15 6 0 0.479823 -1.401659 0.870028 16 6 0 -3.987531 -0.910855 0.464962 17 6 0 -3.547704 -0.259433 -1.777331 18 6 0 2.665979 -0.992370 1.062385 19 6 0 -5.327033 -1.140549 0.184226 20 6 0 -4.884656 -0.475832 -2.111446 21 6 0 -3.105014 2.705786 1.373426 22 6 0 2.426221 -1.373320 2.361539 23 6 0 -5.752035 -0.912987 -1.119040 24 6 0 3.961030 -0.571659 0.497264 25 6 0 -2.625289 3.807669 -0.347722 26 6 0 5.140658 -0.577555 1.264735 27 6 0 4.032653 -0.150466 -0.843006 28 6 0 6.350613 -0.175566 0.717262 29 6 0 5.237875 0.253493 -1.401955 30 6 0 6.408402 0.244296 -0.624109 31 6 0 7.654299 0.659651 -1.193579 32 1 0 -1.532783 -2.017348 1.027974 33 1 0 -0.384592 1.023914 1.175021 34 1 0 -1.874203 0.421607 1.936214 35 1 0 -0.168684 -2.145076 -1.712380 36 1 0 -1.810729 -2.717979 -1.355546 37 1 0 -0.414596 -3.508377 -0.604823 38 1 0 -1.072616 1.231533 -1.347332 39 1 0 -2.850942 0.073843 -2.536593 40 1 0 -6.007276 -1.482871 0.954273 41 1 0 -5.250597 -0.311710 -3.118330 42 1 0 -3.526822 2.336762 2.297460 43 1 0 3.115725 -1.435896 3.190226 44 1 0 -2.626783 4.576575 -1.107828 45 1 0 5.120120 -0.901446 2.299380 46 1 0 3.127975 -0.143625 -1.438540 47 1 0 7.252032 -0.185680 1.319903 48 1 0 5.279120 0.576744 -2.436343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665515 4.289583 6.325971 0.000000 5 N 5.154515 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346107 8.760557 3.148371 4.820511 7 N 6.013201 4.803951 6.617494 2.799069 1.362829 8 N 7.242638 5.060970 6.487279 4.816537 2.198464 9 N 9.384217 12.887145 15.862224 9.585111 11.098330 10 C 3.910795 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742055 2.980883 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951293 14 C 3.921289 4.094050 6.409842 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436433 5.691534 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043825 3.891537 6.169419 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188620 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662024 11.190140 5.228121 6.633303 25 C 7.157720 5.454379 6.714462 4.048715 2.101155 26 C 4.723088 8.749511 12.494540 6.593838 7.748175 27 C 4.999936 8.098333 11.140166 4.952739 6.723560 28 C 6.100935 10.027574 13.602951 7.517209 8.763876 29 C 6.319801 9.462839 12.364810 6.121596 7.868868 30 C 6.794755 10.355671 13.551112 7.320367 8.824335 31 C 8.222136 11.748094 14.813810 8.545904 10.059029 32 H 2.777836 2.337566 6.100852 3.316661 4.136336 33 H 3.336459 3.898425 7.469129 2.614711 2.077559 34 H 3.494504 2.318471 6.360188 3.368789 2.063774 35 H 4.399891 4.957173 6.961742 2.559142 5.235991 36 H 4.789106 3.900819 5.475183 3.133731 5.219708 37 H 3.803853 4.596843 7.096079 3.870688 5.975622 38 H 5.272830 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520262 6.183519 4.903521 2.135518 43 H 2.455652 6.854487 11.166266 6.236343 6.769729 44 H 8.089689 6.457729 7.224880 4.645755 3.142787 45 H 4.451947 8.718825 12.727473 7.086921 7.985403 46 H 4.934414 7.488664 10.224991 4.035265 6.088122 47 H 6.797116 10.879856 14.592178 8.552228 9.659596 48 H 7.142876 9.942610 12.487315 6.276470 8.179555 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975097 2.262440 0.000000 9 N 7.636467 10.689425 12.667063 0.000000 10 C 3.249779 3.008341 4.536126 10.423384 0.000000 11 C 2.506958 4.489790 5.987175 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459496 1.555469 13 C 4.698920 3.474842 4.471526 11.875760 1.542525 14 C 3.052688 5.432874 7.086060 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370980 4.767720 12.973163 2.584762 17 C 5.536479 3.757089 4.790453 12.280683 2.561114 18 C 1.385124 6.021759 7.786286 6.883042 4.476091 19 C 6.879804 5.300480 5.331768 14.276492 3.879303 20 C 6.874015 4.792031 5.348432 13.639982 3.858983 21 C 6.070742 2.209495 1.328074 12.275955 3.633213 22 C 2.321374 6.534365 8.006422 7.792675 4.860390 23 C 7.429753 5.449903 5.579727 14.555872 4.346148 24 C 2.464449 6.721040 8.614842 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710848 4.165216 26 C 3.758695 7.884887 9.662420 4.843259 6.870383 27 C 2.843805 6.537180 8.613537 4.844129 5.649837 28 C 4.896248 8.738840 10.580885 3.518763 7.971273 29 C 4.232056 7.539675 9.628518 3.519036 6.942311 30 C 5.092854 8.590451 10.571590 2.595953 8.009670 31 C 6.490310 9.718243 11.702328 1.164493 9.328533 32 H 3.335615 5.005945 6.148934 10.970468 2.149315 33 H 2.966922 2.749237 4.169540 9.485030 2.168106 34 H 4.085543 3.319472 3.931722 11.152379 2.198918 35 H 2.834857 5.341110 7.231972 9.378974 2.853457 36 H 4.090497 5.570108 7.054958 11.121975 2.787628 37 H 3.281497 6.433135 8.042078 10.193269 3.518982 38 H 3.805198 1.944328 4.082391 9.748189 1.947732 39 H 5.318944 3.593341 5.007767 11.589255 2.725888 40 H 7.606463 6.136540 5.891150 15.110593 4.740157 41 H 7.619196 5.362977 5.929041 14.056131 4.728900 42 H 6.426022 3.239006 2.155235 12.889451 4.038668 43 H 3.364635 7.402656 8.758724 7.761503 5.882701 44 H 7.113765 2.106051 2.154522 11.860775 5.001758 45 H 4.121745 8.288070 9.906086 5.643002 7.159258 46 H 2.464422 5.816730 7.978501 5.660450 4.876566 47 H 5.861637 9.677375 11.439206 3.502120 8.946677 48 H 4.859213 7.683270 9.834419 3.502684 7.268848 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499260 0.000000 16 C 3.171584 3.120349 1.398557 3.831272 4.512452 17 C 3.595476 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487075 5.952248 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771024 4.823771 2.447796 4.713473 6.206770 21 C 4.946034 2.546792 3.675447 6.175825 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201074 6.559821 24 C 4.962668 5.601768 7.088206 5.365002 3.598146 25 C 5.687581 3.498761 4.298562 6.632346 6.185607 26 C 6.197912 6.732928 8.383773 6.649094 4.749560 27 C 5.245067 5.861371 7.107406 5.410725 4.137943 28 C 7.392064 7.861321 9.489636 7.728581 5.999401 29 C 6.610319 7.126257 8.378305 6.688104 5.526345 30 C 7.576700 8.040533 9.494646 7.752527 6.331639 31 C 8.953647 9.362697 10.795378 9.062184 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137685 2.884443 3.975236 6.451714 5.662734 43 H 4.967906 5.528001 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100538 7.351473 7.021553 45 H 6.385580 6.903195 8.649380 6.958026 4.881148 46 H 4.593900 5.274524 6.268402 4.647411 3.731601 47 H 8.330742 8.757202 10.470486 8.704679 6.895202 48 H 7.070923 7.559786 8.627079 7.013307 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.832001 4.349226 6.861302 4.598462 5.043228 22 C 6.704259 7.352467 1.374921 8.056539 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851902 1.474286 9.310733 9.222837 25 C 4.978014 4.408622 7.281915 5.662795 5.154013 26 C 9.169218 9.211026 2.517350 10.538359 10.579030 27 C 8.161638 7.638498 2.491409 9.467798 9.012947 28 C 10.367330 10.208169 3.789830 11.729567 11.589781 29 C 9.484155 8.808541 3.773565 10.773885 10.173541 30 C 10.516457 10.035323 4.287113 11.844477 11.413322 31 C 11.863788 11.254793 5.718557 13.177787 12.623677 32 H 2.750836 3.875553 4.322194 3.984598 4.844305 33 H 4.150745 4.513163 3.658425 5.485827 5.770675 34 H 2.899343 4.129750 4.834890 4.175144 5.123649 35 H 4.565930 3.870096 4.130782 5.587017 5.018568 36 H 3.364286 3.039644 5.372619 4.150130 3.879128 37 H 4.545044 4.663344 4.312751 5.510104 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757302 4.831624 7.138579 4.449518 5.403041 43 H 7.626203 8.394163 2.219616 8.966796 9.645494 44 H 5.868321 4.968230 7.983503 6.453392 5.624239 45 H 9.290559 9.600152 2.749769 10.661803 10.942215 46 H 7.405565 6.685273 2.681126 8.666856 8.047697 47 H 11.295335 11.235328 4.663577 12.666271 12.615766 48 H 9.823510 8.890799 4.640229 11.059248 10.223298 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129778 8.900012 0.000000 24 C 7.838258 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714548 7.954377 0.000000 26 C 8.875992 3.033873 11.155521 1.407326 9.063119 27 C 8.001065 3.787493 9.818236 1.406719 7.761464 28 C 9.906645 4.420307 12.263355 2.432158 9.877609 29 C 9.127994 4.971499 11.055263 2.432744 8.693269 30 C 10.027669 5.233406 12.225403 2.812985 9.715018 31 C 11.248955 6.641132 13.498465 4.244445 10.784035 32 H 4.989914 4.226923 4.861211 5.705581 6.084154 33 H 3.204489 3.880106 6.150101 4.678637 3.884425 34 H 2.655013 4.679350 5.114029 6.091560 4.152819 35 H 6.455624 4.891416 5.748383 4.940922 6.582732 36 H 6.208034 5.794530 4.341408 6.430615 6.653067 37 H 7.054618 4.629040 5.957241 5.383774 7.647077 38 H 3.702241 5.725630 5.152480 5.656114 3.169620 39 H 4.720162 7.344007 3.376333 7.484914 4.333998 40 H 5.113087 8.550805 2.165304 10.020294 6.412709 41 H 5.821055 9.491550 2.147122 9.899201 5.615852 42 H 1.080712 7.014809 5.213915 8.232105 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542284 6.316852 8.513514 1.081194 45 H 9.028972 2.735620 11.396906 2.167918 9.443212 46 H 7.407863 4.055270 8.919001 2.150473 7.064180 47 H 10.753225 5.077790 13.250781 3.414148 10.783751 48 H 9.452029 5.912821 11.208968 3.415002 8.790955 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831096 6.161160 8.101644 7.543413 8.420619 33 H 5.753359 4.996365 6.856477 6.232695 7.070321 34 H 7.117407 6.553036 8.336070 7.858326 8.671115 35 H 6.285654 4.731333 7.230723 5.922868 7.081772 36 H 7.731046 6.403120 8.795903 7.649485 8.767223 37 H 6.553306 5.577663 7.656605 6.836484 7.786927 38 H 6.978571 5.313006 7.832420 6.386066 7.580456 39 H 8.873561 7.092421 9.763114 8.169984 9.456326 40 H 11.188941 10.286189 12.429105 11.619819 12.634217 41 H 11.280963 9.559385 12.219590 10.643000 11.935767 42 H 9.202443 8.555378 10.313706 9.738870 10.565162 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619109 8.170872 10.320244 8.979332 10.031809 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254111 0.000000 34 H 10.032179 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549365 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050809 2.622737 3.475657 3.514518 39 H 10.606930 4.337829 4.556490 4.591401 3.577351 40 H 13.994367 4.506904 6.160136 4.655485 6.452806 41 H 13.083752 5.824361 6.625313 6.122598 5.582452 42 H 11.832900 4.954398 3.585672 2.555282 6.887872 43 H 6.648889 5.159655 4.729052 5.470123 5.943553 44 H 11.002286 7.017002 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939111 7.127616 6.753686 46 H 4.603572 5.596176 4.531222 6.060547 3.866361 47 H 2.682163 8.978486 7.733184 9.167159 8.252333 48 H 2.681942 8.070491 6.731979 8.385305 6.132780 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204869 4.743397 2.432495 0.000000 40 H 4.946894 6.149107 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304680 42 H 6.468373 7.230135 4.530913 5.380120 4.748306 43 H 6.824788 5.582181 6.726575 8.406955 9.393127 44 H 7.344239 8.397217 3.696229 4.729294 7.238569 45 H 8.043317 6.772264 7.496538 9.374202 11.223471 46 H 5.570008 4.956456 4.420898 6.082801 9.537921 47 H 9.782853 8.574502 8.855642 10.817117 13.327627 48 H 7.892356 7.243002 6.477595 8.146218 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538360 7.691125 0.000000 44 H 5.901005 4.174065 9.359459 0.000000 45 H 11.715423 9.233395 2.257619 10.081284 0.000000 46 H 8.546953 8.024733 4.805788 7.450295 4.302904 47 H 13.267613 11.113147 4.708523 11.232273 2.452906 48 H 10.589117 10.151412 6.355256 8.959180 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347989402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2323 1864. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000680 -0.000003299 -0.000002369 2 9 0.000000453 -0.000002855 -0.000000797 3 9 -0.000000076 0.000000825 -0.000000199 4 8 -0.000000276 0.000001559 0.000000669 5 7 -0.000000086 -0.000001251 0.000003119 6 7 0.000000169 -0.000000074 -0.000001499 7 7 -0.000000591 0.000000262 0.000004257 8 7 -0.000000503 -0.000001403 0.000005752 9 7 -0.000000476 0.000003445 0.000000019 10 6 -0.000000034 -0.000000044 0.000000078 11 6 0.000000349 -0.000000550 -0.000001822 12 6 0.000000018 -0.000001576 0.000001438 13 6 0.000000036 0.000000163 0.000000038 14 6 0.000000188 0.000001145 -0.000003079 15 6 0.000000282 -0.000001116 -0.000001801 16 6 0.000000241 -0.000001219 -0.000000395 17 6 -0.000000287 0.000001823 0.000000346 18 6 0.000000382 -0.000001046 -0.000001632 19 6 0.000000118 -0.000001055 -0.000000558 20 6 -0.000000286 0.000002062 0.000000311 21 6 -0.000000177 -0.000002355 0.000004200 22 6 0.000000593 -0.000002771 -0.000002136 23 6 -0.000000056 0.000000608 -0.000000098 24 6 0.000000153 -0.000000085 -0.000001299 25 6 -0.000000555 -0.000000027 0.000005535 26 6 0.000000219 -0.000000941 -0.000001541 27 6 -0.000000127 0.000001670 -0.000000639 28 6 0.000000133 -0.000000036 -0.000001151 29 6 -0.000000356 0.000002626 -0.000000462 30 6 -0.000000201 0.000001723 -0.000000552 31 6 -0.000000158 0.000002755 -0.000000334 32 1 0.000000457 -0.000001611 -0.000002293 33 1 0.000000025 -0.000001646 0.000001533 34 1 0.000000248 -0.000002858 0.000001004 35 1 0.000000021 0.000002218 -0.000002703 36 1 0.000000151 0.000001508 -0.000003197 37 1 0.000000414 0.000000707 -0.000004468 38 1 -0.000000410 0.000001617 0.000001926 39 1 -0.000000457 0.000002924 0.000000684 40 1 0.000000373 -0.000002173 -0.000000835 41 1 -0.000000471 0.000003341 0.000000590 42 1 0.000000012 -0.000003604 0.000003860 43 1 0.000000735 -0.000003792 -0.000002294 44 1 -0.000000889 0.000001076 0.000006648 45 1 0.000000492 -0.000002331 -0.000001918 46 1 -0.000000230 0.000002363 -0.000000610 47 1 0.000000248 -0.000000700 -0.000001336 48 1 -0.000000487 0.000004003 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 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 19 20 21 102 DE= -1.41D-11 DEPred=-1.76D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00047 0.00223 0.00250 0.00326 0.00540 Eigenvalues --- 0.00700 0.00965 0.01410 0.01441 0.01480 Eigenvalues --- 0.01748 0.01773 0.01959 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02134 Eigenvalues --- 0.02144 0.02152 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02284 0.02403 Eigenvalues --- 0.02446 0.02673 0.02945 0.03764 0.04669 Eigenvalues --- 0.04809 0.04917 0.05357 0.05501 0.05594 Eigenvalues --- 0.05624 0.05836 0.05898 0.06575 0.07260 Eigenvalues --- 0.07989 0.08257 0.08398 0.09413 0.12494 Eigenvalues --- 0.13992 0.14687 0.15589 0.15993 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16036 Eigenvalues --- 0.16057 0.16105 0.16118 0.16430 0.17168 Eigenvalues --- 0.17750 0.18815 0.19465 0.20262 0.21986 Eigenvalues --- 0.22460 0.22749 0.23019 0.23967 0.24005 Eigenvalues --- 0.24319 0.24408 0.24890 0.24954 0.25006 Eigenvalues --- 0.25115 0.25638 0.25792 0.26205 0.26471 Eigenvalues --- 0.28020 0.28355 0.28962 0.29461 0.30662 Eigenvalues --- 0.31394 0.32260 0.33714 0.34384 0.34444 Eigenvalues --- 0.34554 0.34720 0.34745 0.34885 0.35159 Eigenvalues --- 0.35403 0.35435 0.35470 0.35543 0.35629 Eigenvalues --- 0.35670 0.35706 0.35897 0.36060 0.36229 Eigenvalues --- 0.36524 0.40840 0.41304 0.41421 0.41774 Eigenvalues --- 0.42233 0.42858 0.44061 0.44350 0.45331 Eigenvalues --- 0.45716 0.46291 0.46341 0.46995 0.47142 Eigenvalues --- 0.47206 0.48360 0.48572 0.49673 0.50721 Eigenvalues --- 0.51318 0.53004 0.53735 0.55666 0.59947 Eigenvalues --- 0.62222 0.63690 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.22407658D-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: 0.73604 0.26396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 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 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.105254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779789 2.571941 2 9 0 -3.577695 -1.139210 1.743112 3 9 0 -7.049514 -1.127867 -1.420469 4 8 0 -0.882468 0.274167 -1.279905 5 7 0 -2.122129 2.064592 0.712167 6 7 0 1.551501 -1.020739 0.240377 7 7 0 -1.799248 2.770892 -0.407740 8 7 0 -3.447479 3.818502 0.734399 9 7 0 8.667869 0.997750 -1.656632 10 6 0 -1.573647 -0.217554 -0.146178 11 6 0 -0.893206 -1.575608 0.259525 12 6 0 -1.443064 0.809678 1.014522 13 6 0 -3.058493 -0.466915 -0.481490 14 6 0 -0.817696 -2.546681 -0.933200 15 6 0 0.479825 -1.401650 0.870032 16 6 0 -3.987531 -0.910858 0.464959 17 6 0 -3.547700 -0.259431 -1.777332 18 6 0 2.665981 -0.992363 1.062386 19 6 0 -5.327031 -1.140556 0.184219 20 6 0 -4.884651 -0.475833 -2.111451 21 6 0 -3.105031 2.705780 1.373428 22 6 0 2.426222 -1.373302 2.361542 23 6 0 -5.752031 -0.912992 -1.119048 24 6 0 3.961034 -0.571659 0.497262 25 6 0 -2.625304 3.807668 -0.347716 26 6 0 5.140663 -0.577563 1.264731 27 6 0 4.032656 -0.150464 -0.843008 28 6 0 6.350619 -0.175580 0.717256 29 6 0 5.237879 0.253488 -1.401958 30 6 0 6.408408 0.244284 -0.624114 31 6 0 7.654307 0.659632 -1.193587 32 1 0 -1.532779 -2.017343 1.027977 33 1 0 -0.384599 1.023920 1.175029 34 1 0 -1.874209 0.421608 1.936219 35 1 0 -0.168681 -2.145068 -1.712377 36 1 0 -1.810725 -2.717975 -1.355543 37 1 0 -0.414590 -3.508370 -0.604821 38 1 0 -1.072617 1.231541 -1.347325 39 1 0 -2.850938 0.073849 -2.536592 40 1 0 -6.007275 -1.482882 0.954263 41 1 0 -5.250590 -0.311710 -3.118335 42 1 0 -3.526841 2.336753 2.297459 43 1 0 3.115725 -1.435872 3.190231 44 1 0 -2.626799 4.576576 -1.107821 45 1 0 5.120125 -0.901457 2.299375 46 1 0 3.127977 -0.143617 -1.438540 47 1 0 7.252040 -0.185701 1.319895 48 1 0 5.279124 0.576740 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665508 4.289582 6.325971 0.000000 5 N 5.154506 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346111 8.760557 3.148372 4.820520 7 N 6.013191 4.803950 6.617494 2.799070 1.362829 8 N 7.242629 5.060966 6.487271 4.816535 2.198464 9 N 9.384216 12.887153 15.862224 9.585116 11.098353 10 C 3.910791 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742047 2.980883 6.412141 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433465 2.951292 14 C 3.921293 4.094046 6.409837 2.842812 5.066816 15 C 1.766452 4.158680 7.874789 3.047365 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282392 10.028648 4.436431 5.691541 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043817 3.891533 6.169413 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188615 5.935239 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662029 11.190140 5.228122 6.633316 25 C 7.157711 5.454376 6.714458 4.048714 2.101155 26 C 4.723087 8.749518 12.494541 6.593840 7.748191 27 C 4.999936 8.098338 11.140165 4.952741 6.723573 28 C 6.100934 10.027582 13.602952 7.517212 8.763896 29 C 6.319800 9.462845 12.364810 6.121599 7.868885 30 C 6.794755 10.355678 13.551112 7.320371 8.824355 31 C 8.222136 11.748102 14.813810 8.545909 10.059051 32 H 2.777837 2.337566 6.100854 3.316661 4.136335 33 H 3.336449 3.898425 7.469129 2.614709 2.077559 34 H 3.494496 2.318472 6.360189 3.368789 2.063774 35 H 4.399895 4.957170 6.961736 2.559144 5.235992 36 H 4.789110 3.900813 5.475177 3.133735 5.219708 37 H 3.803861 4.596840 7.096076 3.870689 5.975622 38 H 5.272822 4.631056 6.426154 0.978400 2.457022 39 H 6.527045 4.507278 4.507537 2.343985 3.879261 40 H 6.968352 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952672 3.520257 6.183511 4.903519 2.135518 43 H 2.455652 6.854490 11.166267 6.236337 6.769724 44 H 8.089679 6.457727 7.224876 4.645754 3.142787 45 H 4.451946 8.718832 12.727474 7.086921 7.985419 46 H 4.934414 7.488668 10.224989 4.035267 6.088131 47 H 6.797115 10.879865 14.592180 8.552231 9.659617 48 H 7.142876 9.942616 12.487314 6.276474 8.179572 6 7 8 9 10 6 N 0.000000 7 N 5.101376 0.000000 8 N 6.975107 2.262440 0.000000 9 N 7.636468 10.689449 12.667097 0.000000 10 C 3.249782 3.008342 4.536123 10.423392 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594043 2.448684 3.626179 10.459513 1.555469 13 C 4.698922 3.474842 4.471520 11.875765 1.542525 14 C 3.052685 5.432875 7.086057 10.151961 2.572100 15 C 1.300018 4.923107 6.533920 8.898608 2.579053 16 C 5.544672 4.370980 4.767714 12.973168 2.584762 17 C 5.536479 3.757089 4.790446 12.280684 2.561113 18 C 1.385124 6.021763 7.786296 6.883042 4.476093 19 C 6.879805 5.300480 5.331761 14.276496 3.879303 20 C 6.874014 4.792031 5.348424 13.639982 3.858983 21 C 6.070753 2.209495 1.328074 12.275985 3.633211 22 C 2.321374 6.534361 8.006422 7.792675 4.860388 23 C 7.429753 5.449904 5.579719 14.555874 4.346148 24 C 2.464449 6.721050 8.614860 5.408938 5.583198 25 C 6.411324 1.326980 1.359066 11.710878 4.165215 26 C 3.758695 7.884901 9.662444 4.843259 6.870388 27 C 2.843806 6.537193 8.613555 4.844129 5.649841 28 C 4.896248 8.738858 10.580913 3.518764 7.971278 29 C 4.232057 7.539692 9.628541 3.519036 6.942316 30 C 5.092855 8.590470 10.571618 2.595953 8.009676 31 C 6.490311 9.718265 11.702360 1.164493 9.328539 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966933 2.749236 4.169542 9.485050 2.168106 34 H 4.085552 3.319472 3.931722 11.152396 2.198919 35 H 2.834854 5.341112 7.231970 9.378968 2.853457 36 H 4.090494 5.570110 7.054952 11.121970 2.787629 37 H 3.281491 6.433137 8.042076 10.193257 3.518982 38 H 3.805202 1.944329 4.082390 9.748200 1.947732 39 H 5.318943 3.593342 5.007761 11.589256 2.725888 40 H 7.606465 6.136541 5.891143 15.110598 4.740156 41 H 7.619194 5.362977 5.929032 14.056129 4.728900 42 H 6.426033 3.239005 2.155235 12.889481 4.038665 43 H 3.364635 7.402649 8.758722 7.761502 5.882698 44 H 7.113773 2.106051 2.154522 11.860806 5.001757 45 H 4.121744 8.288084 9.906109 5.643002 7.159262 46 H 2.464423 5.816739 7.978513 5.660450 4.876569 47 H 5.861637 9.677395 11.439237 3.502120 8.946683 48 H 4.859214 7.683287 9.834442 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090411 0.000000 15 C 1.512678 2.934000 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831269 4.512453 17 C 3.595476 3.656082 1.400565 3.660190 4.953197 18 C 3.694939 4.487081 5.952248 4.305146 2.232441 19 C 4.455755 4.424706 2.458297 4.853856 5.853041 20 C 4.771023 4.823771 2.447796 4.713471 6.206769 21 C 4.946032 2.546792 3.675442 6.175822 5.474996 22 C 3.934210 4.642332 6.243915 4.770237 2.452319 23 C 5.093889 5.107535 2.803678 5.201071 6.559821 24 C 4.962668 5.601778 7.088208 5.364998 3.598146 25 C 5.687580 3.498761 4.298559 6.632344 6.185607 26 C 6.197911 6.732941 8.383775 6.649088 4.749559 27 C 5.245067 5.861382 7.107408 5.410722 4.137944 28 C 7.392063 7.861336 9.489640 7.728575 5.999401 29 C 6.610319 7.126270 8.378308 6.688100 5.526346 30 C 7.576700 8.040548 9.494649 7.752522 6.331640 31 C 8.953647 9.362714 10.795382 9.062179 7.744714 32 H 1.093025 2.828477 2.647664 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169101 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162674 35 H 2.176607 4.217885 3.561221 1.090702 2.764429 36 H 2.180662 4.265761 2.718118 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776300 39 H 3.791002 3.890240 2.135170 3.684035 4.987601 40 H 5.161876 5.107982 3.433495 5.623692 6.488156 41 H 5.656339 5.730207 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975231 6.451709 5.662736 43 H 4.967906 5.527998 7.248544 5.805893 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021553 45 H 6.385578 6.903207 8.649383 6.958019 4.881147 46 H 4.593901 5.274533 6.268403 4.647410 3.731602 47 H 8.330741 8.757218 10.470490 8.704672 6.895201 48 H 7.070925 7.559799 8.627082 7.013304 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680778 6.871028 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831995 4.349221 6.861311 4.598456 5.043222 22 C 6.704261 7.352465 1.374921 8.056541 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955865 7.851901 1.474285 9.310736 9.222836 25 C 4.978011 4.408618 7.281922 5.662791 5.154008 26 C 9.169222 9.211026 2.517350 10.538363 10.579030 27 C 8.161641 7.638497 2.491409 9.467800 9.012945 28 C 10.367335 10.208170 3.789829 11.729571 11.589781 29 C 9.484159 8.808541 3.773565 10.773888 10.173540 30 C 10.516462 10.035324 4.287112 11.844480 11.413322 31 C 11.863793 11.254794 5.718557 13.177791 12.623677 32 H 2.750837 3.875555 4.322194 3.984600 4.844307 33 H 4.150745 4.513163 3.658433 5.485827 5.770674 34 H 2.899345 4.129751 4.834897 4.175146 5.123650 35 H 4.565926 3.870092 4.130781 5.587011 5.018563 36 H 3.364281 3.039643 5.372617 4.150124 3.879126 37 H 4.545042 4.663343 4.312747 5.510101 5.607821 38 H 4.046105 2.921290 4.972884 5.106125 4.246247 39 H 3.357201 1.083064 6.672769 3.874097 2.149159 40 H 2.155457 3.874010 8.687789 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757295 4.831618 7.138590 4.449511 5.403034 43 H 7.626205 8.394161 2.219616 8.966798 9.645493 44 H 5.868318 4.968226 7.983509 6.453388 5.624234 45 H 9.290563 9.600152 2.749768 10.661807 10.942215 46 H 7.405566 6.685271 2.681127 8.666856 8.047694 47 H 11.295341 11.235330 4.663577 12.666276 12.615767 48 H 9.823513 8.890799 4.640229 11.059250 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129771 8.900012 0.000000 24 C 7.838274 2.544370 9.852542 0.000000 25 C 2.099198 7.726607 5.714544 7.954391 0.000000 26 C 8.876014 3.033873 11.155523 1.407326 9.063138 27 C 8.001081 3.787493 9.818236 1.406719 7.761479 28 C 9.906670 4.420306 12.263357 2.432158 9.877633 29 C 9.128015 4.971499 11.055263 2.432744 8.693289 30 C 10.027694 5.233405 12.225404 2.812985 9.715043 31 C 11.248983 6.641132 13.498466 4.244445 10.784063 32 H 4.989910 4.226923 4.861213 5.705580 6.084152 33 H 3.204491 3.880104 6.150101 4.678650 3.884426 34 H 2.655013 4.679350 5.114031 6.091571 4.152818 35 H 6.455623 4.891418 5.748377 4.940918 6.582732 36 H 6.208029 5.794531 4.341403 6.430612 6.653065 37 H 7.054616 4.629043 5.957238 5.383767 7.647076 38 H 3.702240 5.725625 5.152479 5.656118 3.169619 39 H 4.720157 7.344004 3.376333 7.484913 4.333994 40 H 5.113082 8.550808 2.165304 10.020297 6.412706 41 H 5.821048 9.491548 2.147123 9.899198 5.615847 42 H 1.080712 7.014812 5.213908 8.232122 3.158055 43 H 7.691025 1.079840 9.873216 2.951862 8.542318 44 H 3.144070 8.542281 6.316848 8.513528 1.081194 45 H 9.028993 2.735619 11.396908 2.167918 9.443231 46 H 7.407875 4.055270 8.918999 2.150473 7.064191 47 H 10.753253 5.077789 13.250783 3.414148 10.783777 48 H 9.452050 5.912820 11.208968 3.415002 8.790976 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831094 6.161160 8.101643 7.543413 8.420619 33 H 5.753374 4.996378 6.856495 6.232711 7.070339 34 H 7.117420 6.553047 8.336085 7.858339 8.671130 35 H 6.285649 4.731330 7.230718 5.922865 7.081767 36 H 7.731041 6.403118 8.795898 7.649482 8.767218 37 H 6.553296 5.577658 7.656594 6.836477 7.786917 38 H 6.978577 5.313012 7.832428 6.386074 7.580465 39 H 8.873561 7.092420 9.763114 8.169984 9.456326 40 H 11.188946 10.286192 12.429109 11.619822 12.634222 41 H 11.280961 9.559382 12.219589 10.642997 11.935765 42 H 9.202466 8.555395 10.313733 9.738891 10.565188 43 H 2.923118 4.331287 4.262450 5.333449 5.311677 44 H 9.619128 8.170886 10.320268 8.979353 10.031834 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388507 3.254110 0.000000 34 H 10.032196 2.624874 1.777956 0.000000 35 H 8.326742 3.063759 4.292577 4.775867 0.000000 36 H 10.050935 2.499862 4.737026 4.549363 1.775348 37 H 9.100878 2.477809 4.869335 4.902255 1.773625 38 H 8.746995 4.050810 2.622736 3.475658 3.514519 39 H 10.606931 4.337832 4.556490 4.591402 3.577348 40 H 13.994372 4.506905 6.160136 4.655486 6.452801 41 H 13.083750 5.824363 6.625312 6.122599 5.582446 42 H 11.832929 4.954394 3.585675 2.555282 6.887869 43 H 6.648888 5.159656 4.729047 5.470121 5.943556 44 H 11.002315 7.017000 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939126 7.127628 6.753680 46 H 4.603572 5.596178 4.531233 6.060556 3.866361 47 H 2.682163 8.978484 7.733203 9.167175 8.252327 48 H 2.681942 8.070492 6.731995 8.385318 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017903 4.842630 0.000000 39 H 3.204871 4.743398 2.432495 0.000000 40 H 4.946887 6.149103 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468366 7.230131 4.530912 5.380115 4.748298 43 H 6.824791 5.582186 6.726568 8.406952 9.393130 44 H 7.344237 8.397216 3.696229 4.729290 7.238566 45 H 8.043310 6.772253 7.496542 9.374201 11.223475 46 H 5.570008 4.956453 4.420901 6.082798 9.537922 47 H 9.782847 8.574490 8.855651 10.817117 13.327633 48 H 7.892354 7.242996 6.477604 8.146218 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538358 7.691126 0.000000 44 H 5.900999 4.174065 9.359453 0.000000 45 H 11.715421 9.233419 2.257618 10.081302 0.000000 46 H 8.546949 8.024745 4.805788 7.450305 4.302904 47 H 13.267612 11.113176 4.708522 11.232299 2.452906 48 H 10.589114 10.151432 6.355255 8.959201 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347282206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3501 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000669 -0.000003325 -0.000002340 2 9 0.000000447 -0.000002865 -0.000000780 3 9 -0.000000070 0.000000826 -0.000000193 4 8 -0.000000255 0.000001516 0.000000591 5 7 -0.000000247 -0.000001320 0.000003265 6 7 0.000000162 -0.000000104 -0.000001440 7 7 -0.000000469 0.000000292 0.000003951 8 7 -0.000000377 -0.000001579 0.000005745 9 7 -0.000000393 0.000003476 -0.000000011 10 6 0.000000065 -0.000000071 0.000000114 11 6 0.000000219 -0.000000438 -0.000001806 12 6 0.000000079 -0.000001597 0.000001446 13 6 -0.000000041 0.000000181 -0.000000007 14 6 0.000000226 0.000001067 -0.000003149 15 6 0.000000409 -0.000001109 -0.000001879 16 6 0.000000172 -0.000001241 -0.000000368 17 6 -0.000000319 0.000001812 0.000000313 18 6 0.000000307 -0.000001017 -0.000001621 19 6 0.000000168 -0.000001047 -0.000000518 20 6 -0.000000300 0.000002052 0.000000326 21 6 -0.000000235 -0.000002209 0.000004265 22 6 0.000000571 -0.000002825 -0.000002108 23 6 -0.000000046 0.000000629 -0.000000148 24 6 0.000000161 -0.000000099 -0.000001297 25 6 -0.000000668 0.000000094 0.000005694 26 6 0.000000314 -0.000000914 -0.000001511 27 6 -0.000000117 0.000001705 -0.000000792 28 6 0.000000117 -0.000000025 -0.000001201 29 6 -0.000000213 0.000002612 -0.000000355 30 6 -0.000000104 0.000001786 -0.000000662 31 6 -0.000000481 0.000002644 -0.000000207 32 1 0.000000449 -0.000001611 -0.000002285 33 1 0.000000038 -0.000001622 0.000001558 34 1 0.000000233 -0.000002880 0.000000991 35 1 0.000000019 0.000002239 -0.000002683 36 1 0.000000163 0.000001514 -0.000003174 37 1 0.000000402 0.000000728 -0.000004455 38 1 -0.000000415 0.000001626 0.000001959 39 1 -0.000000426 0.000002920 0.000000709 40 1 0.000000373 -0.000002171 -0.000000839 41 1 -0.000000489 0.000003339 0.000000590 42 1 0.000000023 -0.000003590 0.000003803 43 1 0.000000730 -0.000003796 -0.000002309 44 1 -0.000000867 0.000001045 0.000006631 45 1 0.000000523 -0.000002301 -0.000001923 46 1 -0.000000228 0.000002351 -0.000000576 47 1 0.000000228 -0.000000692 -0.000001332 48 1 -0.000000508 0.000003993 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000022 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 19 20 21 103 DE= 3.32D-11 DEPred=-1.11D-12 R=-3.00D+01 Trust test=-3.00D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00044 0.00241 0.00294 0.00346 0.00541 Eigenvalues --- 0.00698 0.00966 0.01415 0.01438 0.01479 Eigenvalues --- 0.01747 0.01762 0.01956 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02144 0.02152 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02284 0.02404 Eigenvalues --- 0.02446 0.02678 0.02945 0.03754 0.04703 Eigenvalues --- 0.04796 0.04924 0.05347 0.05504 0.05611 Eigenvalues --- 0.05623 0.05838 0.05908 0.06578 0.07259 Eigenvalues --- 0.07895 0.08264 0.08397 0.09411 0.12540 Eigenvalues --- 0.13990 0.14835 0.15623 0.15992 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16036 Eigenvalues --- 0.16056 0.16108 0.16112 0.16435 0.17153 Eigenvalues --- 0.17755 0.18818 0.19474 0.20261 0.21989 Eigenvalues --- 0.22452 0.22743 0.23064 0.23985 0.24037 Eigenvalues --- 0.24299 0.24411 0.24892 0.24958 0.25017 Eigenvalues --- 0.25108 0.25636 0.25791 0.26206 0.26478 Eigenvalues --- 0.27958 0.28365 0.28965 0.29434 0.30624 Eigenvalues --- 0.31516 0.32183 0.32757 0.34388 0.34439 Eigenvalues --- 0.34554 0.34679 0.34749 0.34857 0.35159 Eigenvalues --- 0.35391 0.35435 0.35469 0.35541 0.35627 Eigenvalues --- 0.35666 0.35701 0.35874 0.36050 0.36128 Eigenvalues --- 0.36260 0.40832 0.41287 0.41376 0.41829 Eigenvalues --- 0.42254 0.42852 0.44087 0.44291 0.45258 Eigenvalues --- 0.45687 0.46288 0.46349 0.46960 0.47143 Eigenvalues --- 0.47199 0.48268 0.48550 0.49633 0.50790 Eigenvalues --- 0.51316 0.53023 0.53696 0.55656 0.59572 Eigenvalues --- 0.61936 0.63397 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.01156828D-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= 4.38717589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 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-0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 0.00000 0.00000 0.00000 0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13815 D30 -0.92762 0.00000 0.00000 0.00000 0.00000 -0.92761 D31 1.24894 0.00000 0.00000 0.00000 0.00000 1.24895 D32 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D33 -2.99528 0.00000 0.00000 0.00000 0.00000 -2.99528 D34 -0.81872 0.00000 0.00000 0.00000 0.00000 -0.81872 D35 1.22826 0.00000 0.00000 0.00000 0.00000 1.22826 D36 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D37 -2.93996 0.00000 0.00000 0.00000 0.00000 -2.93995 D38 -0.89298 0.00000 0.00000 0.00000 0.00000 -0.89297 D39 1.14740 0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 0.00000 0.00000 -0.00000 -0.00000 -0.93904 D41 -3.03922 0.00000 0.00000 -0.00000 -0.00000 -3.03922 D42 -3.08887 -0.00000 0.00000 -0.00000 -0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 -0.00000 -0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 -0.00000 -0.00000 -0.99231 D45 -0.97829 0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 0.00000 0.00000 -0.00000 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-0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D87 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D89 -3.09234 -0.00000 0.00000 -0.00004 -0.00004 -3.09238 D90 0.04978 -0.00000 0.00000 -0.00004 -0.00004 0.04975 D91 0.05062 -0.00000 0.00000 -0.00004 -0.00004 0.05058 D92 -3.09044 -0.00000 0.00000 -0.00004 -0.00004 -3.09048 D93 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00599 D103 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 -0.00000 0.00000 -0.00001 -0.00001 -3.13612 D105 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000022 0.000004 NO Predicted change in Energy=-3.053524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764200 -1.779815 2.571930 2 9 0 -3.577692 -1.139211 1.743113 3 9 0 -7.049521 -1.127852 -1.420457 4 8 0 -0.882470 0.274161 -1.279911 5 7 0 -2.122119 2.064589 0.712167 6 7 0 1.551499 -1.020742 0.240373 7 7 0 -1.799239 2.770888 -0.407741 8 7 0 -3.447459 3.818506 0.734407 9 7 0 8.667863 0.997771 -1.656622 10 6 0 -1.573646 -0.217559 -0.146183 11 6 0 -0.893208 -1.575615 0.259516 12 6 0 -1.443057 0.809672 1.014518 13 6 0 -3.058495 -0.466915 -0.481490 14 6 0 -0.817701 -2.546685 -0.933211 15 6 0 0.479823 -1.401662 0.870024 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547705 -0.259428 -1.777331 18 6 0 2.665979 -0.992372 1.062382 19 6 0 -5.327033 -1.140548 0.184225 20 6 0 -4.884658 -0.475825 -2.111445 21 6 0 -3.105014 2.705781 1.373433 22 6 0 2.426220 -1.373324 2.361535 23 6 0 -5.752036 -0.912982 -1.119040 24 6 0 3.961030 -0.571659 0.497263 25 6 0 -2.625289 3.807669 -0.347711 26 6 0 5.140651 -0.577524 1.264744 27 6 0 4.032660 -0.150497 -0.843017 28 6 0 6.350607 -0.175536 0.717271 29 6 0 5.237883 0.253461 -1.401965 30 6 0 6.408403 0.244294 -0.624109 31 6 0 7.654301 0.659649 -1.193579 32 1 0 -1.532782 -2.017351 1.027968 33 1 0 -0.384591 1.023911 1.175023 34 1 0 -1.874201 0.421602 1.936215 35 1 0 -0.168684 -2.145071 -1.712387 36 1 0 -1.810730 -2.717975 -1.355555 37 1 0 -0.414597 -3.508376 -0.604834 38 1 0 -1.072616 1.231536 -1.347329 39 1 0 -2.850944 0.073850 -2.536593 40 1 0 -6.007275 -1.482872 0.954272 41 1 0 -5.250599 -0.311700 -3.118329 42 1 0 -3.526821 2.336755 2.297466 43 1 0 3.115723 -1.435903 3.190223 44 1 0 -2.626784 4.576578 -1.107815 45 1 0 5.120108 -0.901388 2.299397 46 1 0 3.127987 -0.143679 -1.438559 47 1 0 7.252021 -0.185626 1.319920 48 1 0 5.279133 0.576687 -2.436360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466468 0.000000 3 F 8.798775 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154512 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346107 8.760558 3.148372 4.820511 7 N 6.013198 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060968 6.487276 4.816537 2.198464 9 N 9.384217 12.887145 15.862226 9.585113 11.098332 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980882 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094050 6.409842 2.842810 5.066816 15 C 1.766452 4.158677 7.874789 3.047367 4.337040 16 C 5.270043 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282386 10.028648 4.436433 5.691532 19 C 6.573653 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891535 6.169417 4.229978 1.347027 22 C 1.723894 6.040216 10.205557 5.188619 5.935238 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662022 11.190140 5.228122 6.633302 25 C 7.157717 5.454378 6.714460 4.048715 2.101155 26 C 4.723088 8.749505 12.494537 6.593833 7.748157 27 C 4.999937 8.098338 11.140170 4.952748 6.723579 28 C 6.100935 10.027569 13.602949 7.517205 8.763862 29 C 6.319801 9.462843 12.364815 6.121604 7.868886 30 C 6.794756 10.355671 13.551113 7.320369 8.824336 31 C 8.222136 11.748094 14.813811 8.545906 10.059031 32 H 2.777836 2.337566 6.100852 3.316661 4.136337 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957173 6.961743 2.559142 5.235991 36 H 4.789107 3.900820 5.475183 3.133731 5.219708 37 H 3.803855 4.596843 7.096080 3.870687 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968348 2.577450 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520260 6.183516 4.903521 2.135518 43 H 2.455651 6.854485 11.166264 6.236343 6.769727 44 H 8.089686 6.457728 7.224878 4.645755 3.142787 45 H 4.451947 8.718814 12.727469 7.086911 7.985372 46 H 4.934414 7.488674 10.224998 4.035285 6.088159 47 H 6.797116 10.879848 14.592175 8.552221 9.659572 48 H 7.142877 9.942618 12.487322 6.276484 8.179585 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975097 2.262440 0.000000 9 N 7.636467 10.689429 12.667067 0.000000 10 C 3.249779 3.008341 4.536125 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594034 2.448685 3.626179 10.459497 1.555469 13 C 4.698921 3.474842 4.471524 11.875762 1.542525 14 C 3.052689 5.432874 7.086059 10.151966 2.572100 15 C 1.300018 4.923107 6.533918 8.898607 2.579053 16 C 5.544670 4.370979 4.767718 12.973163 2.584762 17 C 5.536480 3.757089 4.790451 12.280685 2.561114 18 C 1.385124 6.021757 7.786285 6.883042 4.476091 19 C 6.879804 5.300480 5.331765 14.276493 3.879303 20 C 6.874016 4.792031 5.348430 13.639984 3.858983 21 C 6.070742 2.209495 1.328074 12.275959 3.633213 22 C 2.321374 6.534362 8.006419 7.792675 4.860389 23 C 7.429753 5.449903 5.579724 14.555874 4.346148 24 C 2.464449 6.721039 8.614842 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710853 4.165216 26 C 3.758696 7.884868 9.662400 4.843259 6.870377 27 C 2.843804 6.537202 8.613561 4.844128 5.649845 28 C 4.896248 8.738825 10.580867 3.518763 7.971268 29 C 4.232056 7.539695 9.628540 3.519036 6.942318 30 C 5.092854 8.590453 10.571592 2.595953 8.009671 31 C 6.490310 9.718246 11.702332 1.164493 9.328534 32 H 3.335615 5.005946 6.148934 10.970468 2.149315 33 H 2.966921 2.749237 4.169540 9.485031 2.168106 34 H 4.085542 3.319472 3.931722 11.152379 2.198919 35 H 2.834858 5.341110 7.231971 9.378973 2.853457 36 H 4.090497 5.570108 7.054956 11.121975 2.787628 37 H 3.281498 6.433135 8.042078 10.193267 3.518982 38 H 3.805198 1.944328 4.082391 9.748191 1.947732 39 H 5.318945 3.593342 5.007766 11.589258 2.725888 40 H 7.606463 6.136540 5.891147 15.110594 4.740157 41 H 7.619197 5.362977 5.929038 14.056134 4.728900 42 H 6.426022 3.239006 2.155235 12.889454 4.038667 43 H 3.364635 7.402655 8.758722 7.761504 5.882700 44 H 7.113765 2.106051 2.154522 11.860780 5.001758 45 H 4.121746 8.288037 9.906048 5.643001 7.159248 46 H 2.464420 5.816773 7.978545 5.660450 4.876581 47 H 5.861638 9.677350 11.439177 3.502120 8.946669 48 H 4.859212 7.683305 9.834458 3.502684 7.268860 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090414 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831273 4.512452 17 C 3.595476 3.656083 1.400565 3.660192 4.953198 18 C 3.694939 4.487073 5.952247 4.305149 2.232442 19 C 4.455756 4.424705 2.458297 4.853861 5.853040 20 C 4.771024 4.823771 2.447796 4.713474 6.206769 21 C 4.946033 2.546792 3.675446 6.175824 5.474994 22 C 3.934210 4.642330 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201075 6.559821 24 C 4.962669 5.601766 7.088206 5.365002 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197913 6.732914 8.383768 6.649102 4.749560 27 C 5.245066 5.861385 7.107412 5.410716 4.137943 28 C 7.392064 7.861309 9.489633 7.728588 5.999402 29 C 6.610318 7.126269 8.378311 6.688096 5.526345 30 C 7.576700 8.040533 9.494647 7.752527 6.331640 31 C 8.953647 9.362698 10.795379 9.062184 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162670 35 H 2.176607 4.217883 3.561225 1.090702 2.764428 36 H 2.180662 4.265762 2.718121 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987603 40 H 5.161877 5.107982 3.433495 5.623698 6.488154 41 H 5.656339 5.730208 3.432540 5.424065 7.066308 42 H 5.137684 2.884443 3.975234 6.451713 5.662734 43 H 4.967906 5.527999 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100537 7.351472 7.021553 45 H 6.385582 6.903170 8.649372 6.958040 4.881149 46 H 4.593899 5.274552 6.268414 4.647393 3.731601 47 H 8.330743 8.757184 10.470480 8.704689 6.895202 48 H 7.070923 7.559807 8.627089 7.013294 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680774 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831999 4.349224 6.861300 4.598460 5.043226 22 C 6.704258 7.352466 1.374921 8.056538 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851902 1.474286 9.310733 9.222838 25 C 4.978012 4.408621 7.281914 5.662793 5.154011 26 C 9.169213 9.211023 2.517350 10.538355 10.579027 27 C 8.161643 7.638504 2.491409 9.467803 9.012952 28 C 10.367326 10.208166 3.789830 11.729564 11.589779 29 C 9.484160 8.808547 3.773566 10.773890 10.173546 30 C 10.516458 10.035325 4.287113 11.844478 11.413324 31 C 11.863789 11.254795 5.718557 13.177788 12.623679 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658422 5.485827 5.770674 34 H 2.899344 4.129751 4.834887 4.175145 5.123649 35 H 4.565931 3.870096 4.130784 5.587018 5.018569 36 H 3.364287 3.039643 5.372620 4.150131 3.879129 37 H 4.545045 4.663344 4.312752 5.510105 5.607823 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687785 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757299 4.831622 7.138577 4.449515 5.403039 43 H 7.626201 8.394162 2.219616 8.966794 9.645493 44 H 5.868320 4.968229 7.983501 6.453390 5.624238 45 H 9.290550 9.600146 2.749769 10.661796 10.942210 46 H 7.405575 6.685284 2.681126 8.666864 8.047706 47 H 11.295328 11.235324 4.663577 12.666266 12.615762 48 H 9.823518 8.890808 4.640229 11.059255 10.223306 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129775 8.900010 0.000000 24 C 7.838257 2.544370 9.852542 0.000000 25 C 2.099198 7.726607 5.714546 7.954376 0.000000 26 C 8.875973 3.033873 11.155518 1.407326 9.063099 27 C 8.001085 3.787494 9.818241 1.406719 7.761488 28 C 9.906629 4.420307 12.263353 2.432158 9.877592 29 C 9.128013 4.971500 11.055268 2.432744 8.693292 30 C 10.027671 5.233406 12.225405 2.812986 9.715021 31 C 11.248958 6.641133 13.498466 4.244445 10.784039 32 H 4.989913 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880104 6.150101 4.678635 3.884425 34 H 2.655014 4.679346 5.114030 6.091558 4.152819 35 H 6.455624 4.891417 5.748384 4.940923 6.582732 36 H 6.208033 5.794531 4.341409 6.430616 6.653066 37 H 7.054617 4.629042 5.957242 5.383775 7.647077 38 H 3.702241 5.725629 5.152480 5.656114 3.169620 39 H 4.720161 7.344006 3.376333 7.484915 4.333997 40 H 5.113085 8.550803 2.165304 10.020294 6.412707 41 H 5.821053 9.491549 2.147122 9.899202 5.615851 42 H 1.080712 7.014805 5.213912 8.232104 3.158055 43 H 7.691024 1.079840 9.873213 2.951863 8.542321 44 H 3.144070 8.542282 6.316850 8.513514 1.081194 45 H 9.028936 2.735620 11.396901 2.167918 9.443176 46 H 7.407902 4.055270 8.919009 2.150473 7.064226 47 H 10.753198 5.077790 13.250776 3.414148 10.783722 48 H 9.452062 5.912821 11.208976 3.415002 8.790995 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831097 6.161159 8.101645 7.543412 8.420619 33 H 5.753342 4.996381 6.856464 6.232709 7.070321 34 H 7.117392 6.553048 8.336058 7.858336 8.671114 35 H 6.285663 4.731324 7.230731 5.922861 7.081772 36 H 7.731054 6.403112 8.795910 7.649478 8.767223 37 H 6.553319 5.577650 7.656616 6.836472 7.786927 38 H 6.978561 5.313021 7.832411 6.386079 7.580457 39 H 8.873559 7.092428 9.763113 8.169991 9.456329 40 H 11.188937 10.286194 12.429101 11.619823 12.634218 41 H 11.280961 9.559390 12.219589 10.643005 11.935769 42 H 9.202425 8.555397 10.313691 9.738888 10.565163 43 H 2.923118 4.331289 4.262451 5.333451 5.311679 44 H 9.619088 8.170897 10.320226 8.979357 10.031812 45 H 1.084351 3.408980 2.131692 3.879127 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254111 0.000000 34 H 10.032179 2.624876 1.777956 0.000000 35 H 8.326747 3.063759 4.292574 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549365 1.775348 37 H 9.100888 2.477809 4.869333 4.902255 1.773625 38 H 8.746986 4.050809 2.622736 3.475657 3.514518 39 H 10.606933 4.337829 4.556490 4.591402 3.577351 40 H 13.994368 4.506904 6.160136 4.655485 6.452807 41 H 13.083754 5.824361 6.625312 6.122599 5.582452 42 H 11.832902 4.954398 3.585673 2.555282 6.887871 43 H 6.648890 5.159655 4.729050 5.470119 5.943554 44 H 11.002291 7.017001 4.781237 5.205413 7.182501 45 H 4.589101 6.864609 5.939082 7.127591 6.753701 46 H 4.603572 5.596175 4.531255 6.060571 3.866341 47 H 2.682162 8.978487 7.733163 9.167141 8.252344 48 H 2.681942 8.070489 6.732003 8.385324 6.132766 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204869 4.743397 2.432497 0.000000 40 H 4.946895 6.149108 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793075 2.499082 4.304681 42 H 6.468371 7.230134 4.530912 5.380118 4.748302 43 H 6.824789 5.582182 6.726574 8.406955 9.393125 44 H 7.344238 8.397216 3.696229 4.729293 7.238568 45 H 8.043331 6.772289 7.496519 9.374196 11.223464 46 H 5.569992 4.956428 4.420927 6.082813 9.537929 47 H 9.782863 8.574519 8.855628 10.817113 13.327621 48 H 7.892344 7.242982 6.477617 8.146229 11.963327 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691122 0.000000 44 H 5.901003 4.174065 9.359458 0.000000 45 H 11.715419 9.233361 2.257617 10.081246 0.000000 46 H 8.546962 8.024768 4.805790 7.450343 4.302904 47 H 13.267610 11.113121 4.708523 11.232243 2.452906 48 H 10.589125 10.151443 6.355258 8.959223 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348831201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 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 0.000000683 -0.000003367 -0.000002403 2 9 0.000000444 -0.000002860 -0.000000763 3 9 -0.000000099 0.000000824 -0.000000205 4 8 -0.000000256 0.000001539 0.000000629 5 7 -0.000000299 -0.000001256 0.000003261 6 7 0.000000183 -0.000000140 -0.000001487 7 7 -0.000000431 0.000000308 0.000004098 8 7 -0.000000434 -0.000001555 0.000005783 9 7 -0.000000492 0.000003439 0.000000034 10 6 -0.000000031 -0.000000066 0.000000119 11 6 0.000000276 -0.000000511 -0.000001835 12 6 0.000000062 -0.000001589 0.000001419 13 6 -0.000000016 0.000000163 -0.000000021 14 6 0.000000203 0.000001091 -0.000003117 15 6 0.000000327 -0.000001029 -0.000001774 16 6 0.000000186 -0.000001222 -0.000000473 17 6 -0.000000245 0.000001823 0.000000404 18 6 0.000000295 -0.000001074 -0.000001633 19 6 0.000000177 -0.000001046 -0.000000518 20 6 -0.000000316 0.000002052 0.000000309 21 6 -0.000000149 -0.000002294 0.000004230 22 6 0.000000599 -0.000002726 -0.000002070 23 6 -0.000000019 0.000000605 -0.000000089 24 6 0.000000164 -0.000000098 -0.000001294 25 6 -0.000000661 0.000000039 0.000005580 26 6 0.000000304 -0.000000940 -0.000001493 27 6 -0.000000145 0.000001708 -0.000000768 28 6 0.000000115 -0.000000041 -0.000001179 29 6 -0.000000299 0.000002620 -0.000000397 30 6 -0.000000165 0.000001741 -0.000000597 31 6 -0.000000195 0.000002743 -0.000000336 32 1 0.000000478 -0.000001612 -0.000002290 33 1 0.000000032 -0.000001629 0.000001548 34 1 0.000000237 -0.000002859 0.000000989 35 1 0.000000019 0.000002231 -0.000002688 36 1 0.000000164 0.000001511 -0.000003186 37 1 0.000000404 0.000000716 -0.000004466 38 1 -0.000000430 0.000001632 0.000001925 39 1 -0.000000439 0.000002931 0.000000700 40 1 0.000000374 -0.000002174 -0.000000844 41 1 -0.000000486 0.000003342 0.000000579 42 1 0.000000024 -0.000003582 0.000003799 43 1 0.000000763 -0.000003773 -0.000002306 44 1 -0.000000874 0.000001066 0.000006635 45 1 0.000000466 -0.000002337 -0.000001902 46 1 -0.000000232 0.000002359 -0.000000591 47 1 0.000000241 -0.000000704 -0.000001321 48 1 -0.000000507 0.000004001 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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 19 20 21 104 DE= 1.82D-12 DEPred=-3.05D-12 R=-5.96D-01 Trust test=-5.96D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00048 0.00240 0.00286 0.00318 0.00538 Eigenvalues --- 0.00701 0.00966 0.01409 0.01441 0.01481 Eigenvalues --- 0.01745 0.01761 0.01963 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02134 Eigenvalues --- 0.02143 0.02155 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02285 0.02404 Eigenvalues --- 0.02446 0.02670 0.02943 0.03758 0.04696 Eigenvalues --- 0.04802 0.04918 0.05352 0.05503 0.05612 Eigenvalues --- 0.05623 0.05828 0.05905 0.06578 0.07271 Eigenvalues --- 0.07933 0.08262 0.08397 0.09413 0.12498 Eigenvalues --- 0.14007 0.14778 0.15624 0.15992 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16035 Eigenvalues --- 0.16059 0.16103 0.16114 0.16440 0.17166 Eigenvalues --- 0.17750 0.18826 0.19499 0.20276 0.21993 Eigenvalues --- 0.22453 0.22746 0.23048 0.23984 0.24025 Eigenvalues --- 0.24301 0.24417 0.24890 0.24947 0.25008 Eigenvalues --- 0.25113 0.25631 0.25791 0.26216 0.26488 Eigenvalues --- 0.27915 0.28394 0.29017 0.29414 0.30516 Eigenvalues --- 0.31391 0.32195 0.32989 0.34393 0.34442 Eigenvalues --- 0.34554 0.34693 0.34750 0.34849 0.35154 Eigenvalues --- 0.35391 0.35435 0.35471 0.35541 0.35626 Eigenvalues --- 0.35664 0.35702 0.35881 0.36050 0.36168 Eigenvalues --- 0.36261 0.40805 0.41218 0.41373 0.41813 Eigenvalues --- 0.42252 0.42842 0.44095 0.44343 0.45287 Eigenvalues --- 0.45659 0.46288 0.46351 0.46948 0.47144 Eigenvalues --- 0.47203 0.48265 0.48546 0.49514 0.50720 Eigenvalues --- 0.51311 0.52968 0.53696 0.55684 0.59529 Eigenvalues --- 0.62031 0.63386 1.25735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.30523698D-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= 4.78957065D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 -0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D3 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13675 0.00000 0.00000 -0.00001 -0.00001 3.13674 D5 -2.79926 -0.00000 0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 0.00000 0.00000 -0.00000 -0.00000 -0.72172 D7 1.40255 0.00000 0.00000 0.00000 0.00000 1.40255 D8 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 -0.00000 0.00000 -0.00000 -0.00000 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-0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.809772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764203 -1.779793 2.571946 2 9 0 -3.577694 -1.139196 1.743119 3 9 0 -7.049516 -1.127870 -1.420459 4 8 0 -0.882468 0.274153 -1.279911 5 7 0 -2.122123 2.064595 0.712151 6 7 0 1.551499 -1.020739 0.240382 7 7 0 -1.799241 2.770886 -0.407762 8 7 0 -3.447468 3.818508 0.734372 9 7 0 8.667861 0.997775 -1.656624 10 6 0 -1.573646 -0.217559 -0.146180 11 6 0 -0.893207 -1.575611 0.259531 12 6 0 -1.443059 0.809681 1.014513 13 6 0 -3.058494 -0.466919 -0.481488 14 6 0 -0.817699 -2.546691 -0.933188 15 6 0 0.479824 -1.401652 0.870037 16 6 0 -3.987531 -0.910852 0.464965 17 6 0 -3.547701 -0.259444 -1.777332 18 6 0 2.665980 -0.992366 1.062389 19 6 0 -5.327032 -1.140550 0.184228 20 6 0 -4.884653 -0.475846 -2.111447 21 6 0 -3.105022 2.705789 1.373408 22 6 0 2.426223 -1.373306 2.361546 23 6 0 -5.752032 -0.912996 -1.119040 24 6 0 3.961032 -0.571659 0.497266 25 6 0 -2.625294 3.807665 -0.347743 26 6 0 5.140672 -0.577621 1.264716 27 6 0 4.032641 -0.150402 -0.842985 28 6 0 6.350627 -0.175631 0.717242 29 6 0 5.237862 0.253557 -1.401935 30 6 0 6.408402 0.244296 -0.624109 31 6 0 7.654299 0.659652 -1.193580 32 1 0 -1.532782 -2.017341 1.027986 33 1 0 -0.384594 1.023922 1.175018 34 1 0 -1.874204 0.421618 1.936212 35 1 0 -0.168683 -2.145083 -1.712367 36 1 0 -1.810728 -2.717986 -1.355530 37 1 0 -0.414594 -3.508379 -0.604802 38 1 0 -1.072614 1.231527 -1.347337 39 1 0 -2.850939 0.073828 -2.536595 40 1 0 -6.007276 -1.482868 0.954276 41 1 0 -5.250592 -0.311730 -3.118333 42 1 0 -3.526832 2.336769 2.297442 43 1 0 3.115726 -1.435871 3.190235 44 1 0 -2.626788 4.576568 -1.107853 45 1 0 5.120144 -0.901570 2.299343 46 1 0 3.127952 -0.143511 -1.438504 47 1 0 7.252057 -0.185798 1.319866 48 1 0 5.279097 0.576859 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466474 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154515 3.666860 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760556 3.148370 4.820514 7 N 6.013200 4.803949 6.617496 2.799070 1.362829 8 N 7.242639 5.060965 6.487273 4.816536 2.198464 9 N 9.384215 12.887146 15.862222 9.585109 11.098331 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742055 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270047 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552559 6.282390 10.028648 4.436432 5.691538 19 C 6.573657 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043826 3.891532 6.169414 4.229977 1.347027 22 C 1.723894 6.040222 10.205559 5.188619 5.935243 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662026 11.190139 5.228120 6.633308 25 C 7.157720 5.454375 6.714460 4.048714 2.101154 26 C 4.723087 8.749523 12.494544 6.593850 7.748214 27 C 4.999936 8.098324 11.140158 4.952721 6.723524 28 C 6.100934 10.027584 13.602954 7.517220 8.763911 29 C 6.319800 9.462831 12.364803 6.121581 7.868837 30 C 6.794754 10.355672 13.551110 7.320366 8.824337 31 C 8.222135 11.748095 14.813808 8.545903 10.059031 32 H 2.777837 2.337567 6.100853 3.316661 4.136336 33 H 3.336459 3.898424 7.469130 2.614710 2.077559 34 H 3.494504 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957172 6.961739 2.559143 5.235991 36 H 4.789106 3.900818 5.475179 3.133733 5.219708 37 H 3.803853 4.596843 7.096077 3.870688 5.975622 38 H 5.272828 4.631056 6.426155 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879262 40 H 6.968353 2.577450 2.617566 5.860236 5.266643 41 H 8.409057 5.207399 2.604801 4.775308 5.486971 42 H 5.952681 3.520255 6.183512 4.903520 2.135518 43 H 2.455652 6.854491 11.166267 6.236341 6.769729 44 H 8.089689 6.457726 7.224878 4.645754 3.142787 45 H 4.451945 8.718845 12.727481 7.086941 7.985471 46 H 4.934413 7.488646 10.224977 4.035228 6.088048 47 H 6.797115 10.879873 14.592186 8.552245 9.659650 48 H 7.142876 9.942595 12.487304 6.276445 8.179499 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636467 10.689424 12.667067 0.000000 10 C 3.249779 3.008342 4.536124 10.423384 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594037 2.448684 3.626179 10.459496 1.555469 13 C 4.698920 3.474843 4.471521 11.875759 1.542525 14 C 3.052687 5.432875 7.086057 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370980 4.767714 12.973162 2.584762 17 C 5.536478 3.757091 4.790448 12.280681 2.561114 18 C 1.385124 6.021761 7.786293 6.883042 4.476092 19 C 6.879804 5.300481 5.331761 14.276491 3.879303 20 C 6.874014 4.792033 5.348427 13.639980 3.858983 21 C 6.070746 2.209495 1.328074 12.275959 3.633211 22 C 2.321375 6.534366 8.006427 7.792674 4.860390 23 C 7.429752 5.449905 5.579721 14.555870 4.346148 24 C 2.464449 6.721043 8.614851 5.408937 5.583195 25 C 6.411317 1.326980 1.359066 11.710850 4.165215 26 C 3.758693 7.884927 9.662472 4.843259 6.870396 27 C 2.843807 6.537139 8.613497 4.844128 5.649823 28 C 4.896247 8.738876 10.580932 3.518763 7.971283 29 C 4.232057 7.539638 9.628481 3.519036 6.942299 30 C 5.092854 8.590452 10.571596 2.595953 8.009670 31 C 6.490310 9.718243 11.702334 1.164493 9.328532 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966925 2.749236 4.169541 9.485031 2.168106 34 H 4.085545 3.319472 3.931722 11.152380 2.198918 35 H 2.834855 5.341111 7.231970 9.378975 2.853456 36 H 4.090495 5.570109 7.054953 11.121976 2.787628 37 H 3.281495 6.433136 8.042076 10.193270 3.518982 38 H 3.805198 1.944328 4.082390 9.748187 1.947732 39 H 5.318942 3.593344 5.007764 11.589252 2.725888 40 H 7.606463 6.136541 5.891143 15.110593 4.740157 41 H 7.619194 5.362979 5.929036 14.056128 4.728900 42 H 6.426026 3.239006 2.155235 12.889456 4.038666 43 H 3.364635 7.402654 8.758726 7.761499 5.882700 44 H 7.113767 2.106051 2.154522 11.860776 5.001757 45 H 4.121741 8.288138 9.906172 5.643002 7.159280 46 H 2.464425 5.816646 7.978417 5.660450 4.876537 47 H 5.861636 9.677431 11.439279 3.502120 8.946694 48 H 4.859215 7.683204 9.834350 3.502684 7.268828 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487079 5.952248 4.305145 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823772 2.447796 4.713471 6.206769 21 C 4.946032 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642335 6.243917 4.770234 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601772 7.088206 5.364999 3.598146 25 C 5.687580 3.498761 4.298560 6.632344 6.185607 26 C 6.197909 6.732959 8.383782 6.649075 4.749558 27 C 5.245068 5.861344 7.107394 5.410743 4.137944 28 C 7.392062 7.861346 9.489645 7.728567 5.999400 29 C 6.610320 7.126234 8.378295 6.688119 5.526346 30 C 7.576700 8.040534 9.494645 7.752527 6.331639 31 C 8.953647 9.362698 10.795377 9.062185 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786133 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776300 39 H 3.791000 3.890241 2.135170 3.684033 4.987601 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656338 5.730208 3.432540 5.424062 7.066307 42 H 5.137683 2.884443 3.975231 6.451710 5.662735 43 H 4.967907 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385574 6.903246 8.649397 6.957993 4.881144 46 H 4.593904 5.274468 6.268380 4.647449 3.731603 47 H 8.330739 8.757241 10.470500 8.704656 6.895200 48 H 7.070927 7.559746 8.627062 7.013334 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831995 4.349222 6.861308 4.598457 5.043224 22 C 6.704261 7.352467 1.374921 8.056541 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851900 1.474285 9.310734 9.222836 25 C 4.978011 4.408620 7.281920 5.662792 5.154010 26 C 9.169228 9.211032 2.517350 10.538367 10.579035 27 C 8.161628 7.638486 2.491409 9.467790 9.012937 28 C 10.367338 10.208174 3.789829 11.729574 11.589785 29 C 9.484147 8.808531 3.773565 10.773878 10.173532 30 C 10.516457 10.035321 4.287112 11.844477 11.413320 31 C 11.863788 11.254791 5.718556 13.177786 12.623674 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658430 5.485827 5.770675 34 H 2.899344 4.129751 4.834894 4.175145 5.123650 35 H 4.565928 3.870093 4.130780 5.587014 5.018565 36 H 3.364284 3.039642 5.372617 4.150127 3.879126 37 H 4.545044 4.663342 4.312747 5.510103 5.607821 38 H 4.046105 2.921292 4.972884 5.106125 4.246249 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978520 3.405832 1.083819 42 H 3.757295 4.831619 7.138587 4.449511 5.403036 43 H 7.626205 8.394162 2.219616 8.966798 9.645494 44 H 5.868318 4.968228 7.983507 6.453389 5.624237 45 H 9.290575 9.600164 2.749767 10.661816 10.942224 46 H 7.405546 6.685252 2.681127 8.666840 8.047679 47 H 11.295349 11.235339 4.663576 12.666282 12.615774 48 H 9.823495 8.890782 4.640229 11.059235 10.223284 21 22 23 24 25 21 C 0.000000 22 C 6.943350 0.000000 23 C 5.129773 8.900013 0.000000 24 C 7.838265 2.544370 9.852541 0.000000 25 C 2.099198 7.726612 5.714545 7.954383 0.000000 26 C 8.876039 3.033873 11.155527 1.407326 9.063167 27 C 8.001029 3.787492 9.818227 1.406719 7.761421 28 C 9.906687 4.420306 12.263360 2.432158 9.877652 29 C 9.127962 4.971498 11.055255 2.432743 8.693229 30 C 10.027675 5.233404 12.225402 2.812985 9.715022 31 C 11.248960 6.641131 13.498463 4.244445 10.784038 32 H 4.989911 4.226923 4.861211 5.705580 6.084152 33 H 3.204491 3.880109 6.150101 4.678642 3.884426 34 H 2.655014 4.679352 5.114031 6.091564 4.152819 35 H 6.455622 4.891415 5.748380 4.940919 6.582731 36 H 6.208030 5.794529 4.341405 6.430613 6.653065 37 H 7.054616 4.629039 5.957239 5.383770 7.647076 38 H 3.702240 5.725629 5.152480 5.656114 3.169620 39 H 4.720159 7.344006 3.376333 7.484912 4.333997 40 H 5.113081 8.550808 2.165304 10.020295 6.412706 41 H 5.821051 9.491549 2.147122 9.899198 5.615850 42 H 1.080712 7.014815 5.213908 8.232114 3.158055 43 H 7.691029 1.079840 9.873216 2.951862 8.542323 44 H 3.144070 8.542286 6.316849 8.513520 1.081194 45 H 9.029051 2.735620 11.396916 2.167917 9.443293 46 H 7.407788 4.055268 8.918985 2.150473 7.064092 47 H 10.753289 5.077790 13.250790 3.414148 10.783818 48 H 9.451969 5.912819 11.208955 3.415002 8.790882 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831092 6.161163 8.101641 7.543415 8.420619 33 H 5.753395 4.996332 6.856507 6.232669 7.070323 34 H 7.117435 6.553012 8.336093 7.858305 8.671116 35 H 6.285635 4.731353 7.230708 5.922885 7.081771 36 H 7.731029 6.403136 8.795889 7.649500 8.767222 37 H 6.553276 5.577692 7.656581 6.836509 7.786927 38 H 6.978593 5.312977 7.832439 6.386041 7.580455 39 H 8.873567 7.092409 9.763120 8.169973 9.456324 40 H 11.188949 10.286182 12.429112 11.619812 12.634217 41 H 11.280966 9.559375 12.219593 10.642991 11.935764 42 H 9.202490 8.555346 10.313748 9.738841 10.565168 43 H 2.923119 4.331285 4.262450 5.333446 5.311675 44 H 9.619158 8.170826 10.320289 8.979289 10.031812 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388489 3.254110 0.000000 34 H 10.032180 2.624874 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775865 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746983 4.050810 2.622736 3.475657 3.514518 39 H 10.606927 4.337830 4.556490 4.591402 3.577348 40 H 13.994367 4.506905 6.160136 4.655486 6.452804 41 H 13.083749 5.824361 6.625313 6.122599 5.582448 42 H 11.832906 4.954395 3.585675 2.555283 6.887869 43 H 6.648886 5.159656 4.729051 5.470123 5.943553 44 H 11.002288 7.017000 4.781237 5.205413 7.182501 45 H 4.589102 6.864599 5.939173 7.127665 6.753653 46 H 4.603572 5.596182 4.531156 6.060499 3.866406 47 H 2.682162 8.978482 7.733230 9.167196 8.252310 48 H 2.681942 8.070495 6.731933 8.385270 6.132810 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842629 0.000000 39 H 3.204868 4.743396 2.432497 0.000000 40 H 4.946891 6.149106 6.084098 4.957010 0.000000 41 H 4.553044 6.318487 4.793075 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748298 43 H 6.824789 5.582182 6.726572 8.406953 9.393130 44 H 7.344237 8.397216 3.696229 4.729293 7.238566 45 H 8.043286 6.772211 7.496575 9.374213 11.223484 46 H 5.570042 4.956514 4.420837 6.082777 9.537907 47 H 9.782831 8.574464 8.855673 10.817127 13.327639 48 H 7.892382 7.243045 6.477552 8.146200 11.963308 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691130 0.000000 44 H 5.901003 4.174064 9.359459 0.000000 45 H 11.715430 9.233474 2.257622 10.081366 0.000000 46 H 8.546937 8.024664 4.805785 7.450203 4.302904 47 H 13.267619 11.113211 4.708523 11.232344 2.452907 48 H 10.589103 10.151357 6.355252 8.959101 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2350070795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2236 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000616 -0.000003304 -0.000002268 2 9 0.000000447 -0.000002865 -0.000000796 3 9 0.000000020 0.000000838 -0.000000170 4 8 -0.000000264 0.000001508 0.000000662 5 7 -0.000000090 -0.000001424 0.000003281 6 7 0.000000187 -0.000000135 -0.000001359 7 7 -0.000000486 0.000000472 0.000003745 8 7 -0.000000255 -0.000001738 0.000005723 9 7 -0.000000486 0.000003442 0.000000026 10 6 0.000000099 -0.000000034 -0.000000023 11 6 0.000000268 -0.000000532 -0.000001816 12 6 0.000000132 -0.000001752 0.000001480 13 6 0.000000078 0.000000217 0.000000026 14 6 0.000000225 0.000001095 -0.000003129 15 6 0.000000483 -0.000001110 -0.000001935 16 6 0.000000165 -0.000001282 -0.000000173 17 6 -0.000000417 0.000001832 0.000000152 18 6 0.000000269 -0.000000936 -0.000001786 19 6 0.000000116 -0.000001056 -0.000000548 20 6 -0.000000272 0.000002057 0.000000358 21 6 -0.000000586 -0.000001877 0.000004317 22 6 0.000000603 -0.000002858 -0.000002143 23 6 -0.000000145 0.000000628 -0.000000241 24 6 0.000000199 -0.000000093 -0.000001222 25 6 -0.000000680 0.000000058 0.000005789 26 6 0.000000176 -0.000000924 -0.000001524 27 6 -0.000000161 0.000001654 -0.000000695 28 6 0.000000068 -0.000000062 -0.000000996 29 6 -0.000000370 0.000002586 -0.000000489 30 6 -0.000000181 0.000001763 -0.000000649 31 6 -0.000000119 0.000002760 -0.000000355 32 1 0.000000426 -0.000001606 -0.000002271 33 1 0.000000073 -0.000001606 0.000001549 34 1 0.000000199 -0.000002883 0.000001041 35 1 0.000000013 0.000002228 -0.000002681 36 1 0.000000153 0.000001510 -0.000003182 37 1 0.000000401 0.000000735 -0.000004461 38 1 -0.000000448 0.000001635 0.000001962 39 1 -0.000000426 0.000002934 0.000000709 40 1 0.000000370 -0.000002178 -0.000000824 41 1 -0.000000468 0.000003341 0.000000615 42 1 0.000000051 -0.000003646 0.000003823 43 1 0.000000701 -0.000003817 -0.000002272 44 1 -0.000000853 0.000001028 0.000006641 45 1 0.000000576 -0.000002255 -0.000001964 46 1 -0.000000206 0.000002336 -0.000000583 47 1 0.000000278 -0.000000672 -0.000001317 48 1 -0.000000482 0.000003988 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001811 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 0.000000060 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 19 20 21 105 DE= -8.64D-12 DEPred=-8.81D-12 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00042 0.00240 0.00281 0.00339 0.00538 Eigenvalues --- 0.00702 0.00965 0.01413 0.01432 0.01474 Eigenvalues --- 0.01751 0.01763 0.01960 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02144 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02285 0.02406 Eigenvalues --- 0.02446 0.02686 0.02934 0.03759 0.04749 Eigenvalues --- 0.04805 0.04932 0.05365 0.05506 0.05624 Eigenvalues --- 0.05630 0.05827 0.05882 0.06580 0.07275 Eigenvalues --- 0.07946 0.08237 0.08391 0.09416 0.12567 Eigenvalues --- 0.13986 0.14892 0.15646 0.15992 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16037 Eigenvalues --- 0.16057 0.16107 0.16113 0.16475 0.17125 Eigenvalues --- 0.17743 0.18832 0.19590 0.20254 0.21990 Eigenvalues --- 0.22451 0.22738 0.23117 0.23995 0.24081 Eigenvalues --- 0.24295 0.24413 0.24890 0.24959 0.25022 Eigenvalues --- 0.25112 0.25643 0.25793 0.26230 0.26493 Eigenvalues --- 0.27940 0.28378 0.29014 0.29292 0.30655 Eigenvalues --- 0.31700 0.32231 0.33212 0.34400 0.34441 Eigenvalues --- 0.34553 0.34682 0.34765 0.34891 0.35160 Eigenvalues --- 0.35408 0.35435 0.35468 0.35542 0.35625 Eigenvalues --- 0.35665 0.35705 0.35881 0.36092 0.36201 Eigenvalues --- 0.36298 0.40902 0.41343 0.41440 0.41773 Eigenvalues --- 0.42220 0.42850 0.43991 0.44698 0.45380 Eigenvalues --- 0.45644 0.46292 0.46415 0.46995 0.47158 Eigenvalues --- 0.47221 0.48207 0.48667 0.49451 0.51079 Eigenvalues --- 0.51337 0.53168 0.53783 0.55650 0.59944 Eigenvalues --- 0.62174 0.63653 1.25880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.74683666D-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: 0.21791 0.78209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.780083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779798 2.571936 2 9 0 -3.577694 -1.139211 1.743112 3 9 0 -7.049516 -1.127861 -1.420466 4 8 0 -0.882469 0.274166 -1.279907 5 7 0 -2.122127 2.064591 0.712168 6 7 0 1.551501 -1.020739 0.240376 7 7 0 -1.799247 2.770891 -0.407739 8 7 0 -3.447473 3.818503 0.734404 9 7 0 8.667869 0.997755 -1.656629 10 6 0 -1.573647 -0.217555 -0.146180 11 6 0 -0.893206 -1.575610 0.259521 12 6 0 -1.443062 0.809676 1.014521 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817698 -2.546682 -0.933205 15 6 0 0.479825 -1.401654 0.870028 16 6 0 -3.987531 -0.910857 0.464959 17 6 0 -3.547702 -0.259429 -1.777332 18 6 0 2.665981 -0.992366 1.062384 19 6 0 -5.327032 -1.140553 0.184221 20 6 0 -4.884653 -0.475830 -2.111449 21 6 0 -3.105026 2.705780 1.373432 22 6 0 2.426222 -1.373310 2.361539 23 6 0 -5.752033 -0.912988 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625301 3.807669 -0.347712 26 6 0 5.140658 -0.577545 1.264737 27 6 0 4.032659 -0.150480 -0.843013 28 6 0 6.350615 -0.175561 0.717263 29 6 0 5.237882 0.253473 -1.401963 30 6 0 6.408407 0.244286 -0.624113 31 6 0 7.654306 0.659636 -1.193584 32 1 0 -1.532780 -2.017346 1.027973 33 1 0 -0.384596 1.023917 1.175027 34 1 0 -1.874206 0.421605 1.936218 35 1 0 -0.168682 -2.145068 -1.712381 36 1 0 -1.810727 -2.717974 -1.355548 37 1 0 -0.414592 -3.508371 -0.604827 38 1 0 -1.072617 1.231540 -1.347326 39 1 0 -2.850940 0.073850 -2.536592 40 1 0 -6.007275 -1.482879 0.954265 41 1 0 -5.250593 -0.311705 -3.118333 42 1 0 -3.526835 2.336752 2.297463 43 1 0 3.115725 -1.435883 3.190228 44 1 0 -2.626796 4.576578 -1.107816 45 1 0 5.120117 -0.901424 2.299385 46 1 0 3.127983 -0.143647 -1.438550 47 1 0 7.252032 -0.185667 1.319906 48 1 0 5.279130 0.576712 -2.436354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154508 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820518 7 N 6.013194 4.803950 6.617493 2.799070 1.362829 8 N 7.242631 5.060966 6.487272 4.816536 2.198464 9 N 9.384216 12.887151 15.862226 9.585116 11.098349 10 C 3.910792 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742048 2.980882 6.412140 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043818 3.891534 6.169414 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935239 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228122 6.633312 25 C 7.157713 5.454376 6.714458 4.048715 2.101155 26 C 4.723087 8.749513 12.494539 6.593837 7.748178 27 C 4.999937 8.098340 11.140168 4.952745 6.723579 28 C 6.100935 10.027577 13.602951 7.517210 8.763883 29 C 6.319801 9.462846 12.364812 6.121603 7.868890 30 C 6.794755 10.355676 13.551113 7.320371 8.824351 31 C 8.222136 11.748100 14.813811 8.545909 10.059047 32 H 2.777836 2.337566 6.100854 3.316661 4.136336 33 H 3.336452 3.898425 7.469129 2.614710 2.077559 34 H 3.494497 2.318471 6.360189 3.368789 2.063774 35 H 4.399894 4.957171 6.961738 2.559144 5.235992 36 H 4.789109 3.900815 5.475179 3.133733 5.219708 37 H 3.803859 4.596841 7.096077 3.870689 5.975622 38 H 5.272824 4.631056 6.426153 0.978400 2.457022 39 H 6.527046 4.507279 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952673 3.520258 6.183512 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236339 6.769726 44 H 8.089682 6.457727 7.224876 4.645755 3.142787 45 H 4.451946 8.718824 12.727472 7.086916 7.985399 46 H 4.934415 7.488673 10.224993 4.035276 6.088148 47 H 6.797115 10.879858 14.592178 8.552227 9.659600 48 H 7.142877 9.942618 12.487318 6.276480 8.179583 6 7 8 9 10 6 N 0.000000 7 N 5.101375 0.000000 8 N 6.975104 2.262440 0.000000 9 N 7.636468 10.689445 12.667090 0.000000 10 C 3.249781 3.008342 4.536124 10.423391 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459509 1.555469 13 C 4.698921 3.474842 4.471522 11.875765 1.542525 14 C 3.052686 5.432875 7.086058 10.151962 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767715 12.973167 2.584762 17 C 5.536479 3.757089 4.790448 12.280686 2.561114 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879805 5.300479 5.331761 14.276496 3.879303 20 C 6.874015 4.792031 5.348426 13.639984 3.858983 21 C 6.070750 2.209495 1.328074 12.275979 3.633212 22 C 2.321374 6.534362 8.006421 7.792675 4.860388 23 C 7.429753 5.449903 5.579720 14.555875 4.346148 24 C 2.464449 6.721048 8.614855 5.408938 5.583197 25 C 6.411322 1.326980 1.359066 11.710873 4.165216 26 C 3.758695 7.884889 9.662427 4.843259 6.870383 27 C 2.843805 6.537201 8.613563 4.844129 5.649844 28 C 4.896248 8.738847 10.580896 3.518764 7.971274 29 C 4.232056 7.539699 9.628546 3.519036 6.942318 30 C 5.092855 8.590467 10.571612 2.595953 8.009675 31 C 6.490311 9.718261 11.702354 1.164493 9.328538 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966929 2.749237 4.169541 9.485046 2.168106 34 H 4.085549 3.319472 3.931722 11.152392 2.198919 35 H 2.834855 5.341112 7.231971 9.378970 2.853457 36 H 4.090495 5.570109 7.054954 11.121971 2.787628 37 H 3.281494 6.433137 8.042076 10.193260 3.518982 38 H 3.805201 1.944329 4.082391 9.748199 1.947732 39 H 5.318944 3.593342 5.007763 11.589258 2.725888 40 H 7.606465 6.136540 5.891144 15.110597 4.740157 41 H 7.619195 5.362976 5.929034 14.056132 4.728900 42 H 6.426029 3.239006 2.155235 12.889475 4.038666 43 H 3.364635 7.402652 8.758722 7.761502 5.882699 44 H 7.113772 2.106051 2.154522 11.860802 5.001758 45 H 4.121745 8.288064 9.906083 5.643002 7.159255 46 H 2.464422 5.816759 7.978532 5.660450 4.876576 47 H 5.861637 9.677378 11.439214 3.502120 8.946677 48 H 4.859213 7.683301 9.834456 3.502684 7.268859 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487079 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601775 7.088208 5.364999 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732931 8.383772 6.649094 4.749560 27 C 5.245067 5.861387 7.107410 5.410719 4.137943 28 C 7.392064 7.861326 9.489637 7.728581 5.999401 29 C 6.610319 7.126273 8.378310 6.688097 5.526346 30 C 7.576700 8.040544 9.494649 7.752524 6.331640 31 C 8.953647 9.362710 10.795382 9.062180 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809389 3.776301 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975232 6.451710 5.662735 43 H 4.967906 5.527999 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351473 7.021554 45 H 6.385580 6.903191 8.649378 6.958028 4.881148 46 H 4.593900 5.274545 6.268409 4.647401 3.731602 47 H 8.330742 8.757204 10.470486 8.704679 6.895202 48 H 7.070924 7.559806 8.627087 7.013298 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349222 6.861308 4.598457 5.043223 22 C 6.704260 7.352465 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851902 1.474285 9.310735 9.222837 25 C 4.978011 4.408619 7.281920 5.662791 5.154008 26 C 9.169219 9.211025 2.517350 10.538360 10.579029 27 C 8.161643 7.638501 2.491409 9.467802 9.012949 28 C 10.367332 10.208168 3.789829 11.729568 11.589781 29 C 9.484161 8.808544 3.773566 10.773890 10.173543 30 C 10.516461 10.035325 4.287113 11.844480 11.413323 31 C 11.863793 11.254795 5.718557 13.177790 12.623678 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658430 5.485827 5.770674 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565927 3.870094 4.130782 5.587014 5.018565 36 H 3.364282 3.039643 5.372618 4.150126 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831620 7.138586 4.449512 5.403036 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868318 4.968227 7.983507 6.453388 5.624235 45 H 9.290557 9.600149 2.749768 10.661802 10.942213 46 H 7.405571 6.685278 2.681127 8.666861 8.047700 47 H 11.295336 11.235327 4.663577 12.666272 12.615765 48 H 9.823517 8.890804 4.640229 11.059253 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900012 0.000000 24 C 7.838269 2.544370 9.852543 0.000000 25 C 2.099198 7.726607 5.714544 7.954388 0.000000 26 C 8.875998 3.033873 11.155521 1.407326 9.063123 27 C 8.001087 3.787493 9.818238 1.406719 7.761488 28 C 9.906655 4.420306 12.263356 2.432158 9.877618 29 C 9.128019 4.971499 11.055266 2.432744 8.693296 30 C 10.027689 5.233406 12.225405 2.812985 9.715038 31 C 11.248978 6.641132 13.498467 4.244445 10.784059 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880104 6.150101 4.678646 3.884426 34 H 2.655013 4.679348 5.114030 6.091567 4.152818 35 H 6.455623 4.891418 5.748380 4.940920 6.582733 36 H 6.208030 5.794531 4.341405 6.430613 6.653065 37 H 7.054616 4.629043 5.957239 5.383770 7.647077 38 H 3.702241 5.725626 5.152479 5.656118 3.169620 39 H 4.720159 7.344005 3.376333 7.484914 4.333995 40 H 5.113082 8.550807 2.165304 10.020296 6.412705 41 H 5.821050 9.491549 2.147122 9.899200 5.615848 42 H 1.080712 7.014809 5.213909 8.232117 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542282 6.316848 8.513525 1.081194 45 H 9.028969 2.735619 11.396905 2.167918 9.443208 46 H 7.407892 4.055270 8.919004 2.150473 7.064212 47 H 10.753231 5.077789 13.250780 3.414148 10.783756 48 H 9.452061 5.912821 11.208972 3.415002 8.790992 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753361 4.996383 6.856483 6.232714 7.070334 34 H 7.117409 6.553050 8.336075 7.858341 8.671126 35 H 6.285655 4.731326 7.230723 5.922862 7.081768 36 H 7.731046 6.403114 8.795902 7.649480 8.767220 37 H 6.553306 5.577653 7.656603 6.836473 7.786920 38 H 6.978571 5.313018 7.832422 6.386079 7.580464 39 H 8.873560 7.092424 9.763114 8.169988 9.456328 40 H 11.188943 10.286193 12.429106 11.619823 12.634221 41 H 11.280961 9.559386 12.219589 10.643001 11.935767 42 H 9.202450 8.555400 10.313717 9.738895 10.565181 43 H 2.923117 4.331288 4.262450 5.333450 5.311677 44 H 9.619113 8.170896 10.320254 8.979361 10.031830 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388502 3.254110 0.000000 34 H 10.032191 2.624874 1.777956 0.000000 35 H 8.326743 3.063759 4.292577 4.775866 0.000000 36 H 10.050936 2.499862 4.737025 4.549364 1.775348 37 H 9.100881 2.477809 4.869335 4.902254 1.773625 38 H 8.746994 4.050810 2.622736 3.475658 3.514519 39 H 10.606932 4.337831 4.556490 4.591402 3.577349 40 H 13.994371 4.506905 6.160136 4.655486 6.452803 41 H 13.083753 5.824363 6.625312 6.122599 5.582449 42 H 11.832922 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729048 5.470121 5.943555 44 H 11.002311 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939107 7.127612 6.753689 46 H 4.603572 5.596176 4.531247 6.060566 3.866351 47 H 2.682163 8.978485 7.733187 9.167162 8.252334 48 H 2.681942 8.070491 6.732003 8.385324 6.132771 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946890 6.149105 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380116 4.748299 43 H 6.824790 5.582185 6.726570 8.406953 9.393128 44 H 7.344238 8.397217 3.696230 4.729291 7.238566 45 H 8.043319 6.772269 7.496532 9.374198 11.223470 46 H 5.570000 4.956440 4.420916 6.082805 9.537926 47 H 9.782854 8.574502 8.855642 10.817115 13.327628 48 H 7.892348 7.242988 6.477613 8.146224 11.963325 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538358 7.691125 0.000000 44 H 5.901000 4.174065 9.359456 0.000000 45 H 11.715420 9.233394 2.257617 10.081279 0.000000 46 H 8.546955 8.024760 4.805789 7.450328 4.302904 47 H 13.267611 11.113154 4.708522 11.232278 2.452906 48 H 10.589119 10.151442 6.355256 8.959219 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347055340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 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 0.000000718 -0.000003310 -0.000002383 2 9 0.000000442 -0.000002861 -0.000000789 3 9 -0.000000128 0.000000814 -0.000000213 4 8 -0.000000263 0.000001567 0.000000618 5 7 -0.000000219 -0.000001313 0.000003254 6 7 0.000000221 -0.000000109 -0.000001511 7 7 -0.000000522 0.000000125 0.000004242 8 7 -0.000000485 -0.000001392 0.000005690 9 7 -0.000000449 0.000003463 0.000000013 10 6 -0.000000033 -0.000000065 0.000000172 11 6 0.000000214 -0.000000448 -0.000001808 12 6 -0.000000007 -0.000001456 0.000001424 13 6 -0.000000099 0.000000136 0.000000030 14 6 0.000000213 0.000001074 -0.000003125 15 6 0.000000274 -0.000001125 -0.000001801 16 6 0.000000175 -0.000001205 -0.000000553 17 6 -0.000000219 0.000001803 0.000000455 18 6 0.000000335 -0.000001044 -0.000001542 19 6 0.000000262 -0.000001042 -0.000000470 20 6 -0.000000310 0.000002060 0.000000288 21 6 0.000000020 -0.000002487 0.000004171 22 6 0.000000581 -0.000002792 -0.000002130 23 6 -0.000000013 0.000000617 -0.000000079 24 6 0.000000117 -0.000000092 -0.000001332 25 6 -0.000000684 0.000000173 0.000005591 26 6 0.000000305 -0.000000940 -0.000001498 27 6 -0.000000127 0.000001707 -0.000000749 28 6 0.000000151 -0.000000067 -0.000001074 29 6 -0.000000377 0.000002620 -0.000000444 30 6 -0.000000227 0.000001735 -0.000000580 31 6 -0.000000168 0.000002739 -0.000000345 32 1 0.000000476 -0.000001606 -0.000002315 33 1 0.000000012 -0.000001641 0.000001554 34 1 0.000000274 -0.000002859 0.000000966 35 1 0.000000029 0.000002234 -0.000002705 36 1 0.000000173 0.000001514 -0.000003175 37 1 0.000000409 0.000000721 -0.000004460 38 1 -0.000000401 0.000001602 0.000001918 39 1 -0.000000446 0.000002922 0.000000695 40 1 0.000000365 -0.000002170 -0.000000853 41 1 -0.000000495 0.000003343 0.000000569 42 1 0.000000006 -0.000003580 0.000003822 43 1 0.000000716 -0.000003786 -0.000002321 44 1 -0.000000872 0.000001062 0.000006628 45 1 0.000000519 -0.000002319 -0.000001928 46 1 -0.000000214 0.000002368 -0.000000577 47 1 0.000000241 -0.000000705 -0.000001344 48 1 -0.000000492 0.000004014 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 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 19 20 21 106 DE= -4.68D-11 DEPred=-3.78D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00049 0.00236 0.00260 0.00328 0.00529 Eigenvalues --- 0.00703 0.00962 0.01397 0.01443 0.01481 Eigenvalues --- 0.01732 0.01760 0.01960 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02134 Eigenvalues --- 0.02143 0.02153 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02285 0.02406 Eigenvalues --- 0.02446 0.02665 0.02934 0.03756 0.04645 Eigenvalues --- 0.04781 0.04914 0.05338 0.05504 0.05591 Eigenvalues --- 0.05623 0.05829 0.05928 0.06579 0.07276 Eigenvalues --- 0.07930 0.08250 0.08396 0.09413 0.12452 Eigenvalues --- 0.14009 0.14757 0.15564 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16037 Eigenvalues --- 0.16054 0.16100 0.16113 0.16447 0.17173 Eigenvalues --- 0.17729 0.18716 0.19455 0.20200 0.21987 Eigenvalues --- 0.22444 0.22736 0.23048 0.23978 0.24030 Eigenvalues --- 0.24275 0.24422 0.24897 0.24959 0.25011 Eigenvalues --- 0.25112 0.25630 0.25792 0.26222 0.26508 Eigenvalues --- 0.27832 0.28443 0.28985 0.29430 0.30629 Eigenvalues --- 0.31310 0.32127 0.33245 0.34406 0.34446 Eigenvalues --- 0.34554 0.34667 0.34754 0.34870 0.35154 Eigenvalues --- 0.35369 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35665 0.35694 0.35873 0.36031 0.36200 Eigenvalues --- 0.36298 0.40857 0.41206 0.41382 0.41806 Eigenvalues --- 0.42257 0.42841 0.44028 0.44274 0.45326 Eigenvalues --- 0.45668 0.46297 0.46353 0.46905 0.47146 Eigenvalues --- 0.47213 0.48290 0.48536 0.49580 0.50833 Eigenvalues --- 0.51324 0.52996 0.53704 0.55685 0.59928 Eigenvalues --- 0.61871 0.63544 1.25746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.32361261D-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: 0.68644 0.31356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 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3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 -0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 -0.00000 0.00000 -3.13612 D105 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 0.00000 -0.00000 0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 -0.00000 0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.995689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779805 2.571937 2 9 0 -3.577694 -1.139204 1.743116 3 9 0 -7.049518 -1.127861 -1.420459 4 8 0 -0.882469 0.274157 -1.279911 5 7 0 -2.122121 2.064592 0.712159 6 7 0 1.551499 -1.020741 0.240378 7 7 0 -1.799240 2.770887 -0.407751 8 7 0 -3.447462 3.818508 0.734390 9 7 0 8.667862 0.997774 -1.656624 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893208 -1.575613 0.259524 12 6 0 -1.443058 0.809676 1.014516 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817700 -2.546688 -0.933199 15 6 0 0.479824 -1.401657 0.870031 16 6 0 -3.987531 -0.910854 0.464963 17 6 0 -3.547703 -0.259435 -1.777332 18 6 0 2.665980 -0.992369 1.062386 19 6 0 -5.327033 -1.140549 0.184226 20 6 0 -4.884655 -0.475835 -2.111447 21 6 0 -3.105017 2.705786 1.373421 22 6 0 2.426222 -1.373317 2.361540 23 6 0 -5.752034 -0.912989 -1.119041 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625291 3.807668 -0.347726 26 6 0 5.140662 -0.577570 1.264730 27 6 0 4.032651 -0.150451 -0.843001 28 6 0 6.350617 -0.175581 0.717257 29 6 0 5.237872 0.253507 -1.401951 30 6 0 6.408402 0.244296 -0.624109 31 6 0 7.654300 0.659651 -1.193580 32 1 0 -1.532782 -2.017346 1.027977 33 1 0 -0.384593 1.023916 1.175021 34 1 0 -1.874204 0.421610 1.936214 35 1 0 -0.168684 -2.145077 -1.712377 36 1 0 -1.810729 -2.717981 -1.355542 37 1 0 -0.414596 -3.508377 -0.604818 38 1 0 -1.072615 1.231532 -1.347332 39 1 0 -2.850941 0.073840 -2.536594 40 1 0 -6.007276 -1.482871 0.954273 41 1 0 -5.250595 -0.311715 -3.118331 42 1 0 -3.526827 2.336763 2.297455 43 1 0 3.115725 -1.435890 3.190228 44 1 0 -2.626785 4.576574 -1.107833 45 1 0 5.120126 -0.901475 2.299371 46 1 0 3.127970 -0.143598 -1.438532 47 1 0 7.252039 -0.185708 1.319894 48 1 0 5.279115 0.576770 -2.436335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665514 4.289583 6.325971 0.000000 5 N 5.154515 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820512 7 N 6.013200 4.803950 6.617495 2.799070 1.362829 8 N 7.242638 5.060968 6.487276 4.816536 2.198464 9 N 9.384217 12.887146 15.862223 9.585111 11.098331 10 C 3.910795 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742055 2.980882 6.412141 2.421866 1.458547 13 C 5.065580 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043826 3.891535 6.169417 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188619 5.935242 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662025 11.190139 5.228121 6.633305 25 C 7.157720 5.454377 6.714461 4.048715 2.101155 26 C 4.723088 8.749514 12.494541 6.593841 7.748185 27 C 4.999936 8.098332 11.140164 4.952735 6.723552 28 C 6.100935 10.027577 13.602952 7.517212 8.763885 29 C 6.319800 9.462837 12.364808 6.121592 7.868862 30 C 6.794755 10.355672 13.551111 7.320367 8.824337 31 C 8.222136 11.748095 14.813809 8.545904 10.059031 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336459 3.898425 7.469130 2.614710 2.077559 34 H 3.494504 2.318471 6.360188 3.368789 2.063774 35 H 4.399892 4.957172 6.961741 2.559143 5.235991 36 H 4.789106 3.900818 5.475181 3.133732 5.219708 37 H 3.803853 4.596843 7.096078 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457022 39 H 6.527048 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409057 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520259 6.183515 4.903521 2.135518 43 H 2.455652 6.854489 11.166266 6.236342 6.769729 44 H 8.089689 6.457728 7.224879 4.645755 3.142787 45 H 4.451947 8.718830 12.727475 7.086925 7.985420 46 H 4.934414 7.488660 10.224987 4.035257 6.088105 47 H 6.797116 10.879861 14.592180 8.552232 9.659610 48 H 7.142876 9.942607 12.487312 6.276464 8.179543 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689426 12.667066 0.000000 10 C 3.249779 3.008342 4.536125 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459497 1.555469 13 C 4.698920 3.474843 4.471524 11.875760 1.542525 14 C 3.052688 5.432874 7.086059 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544670 4.370980 4.767717 12.973163 2.584762 17 C 5.536479 3.757090 4.790451 12.280682 2.561114 18 C 1.385124 6.021759 7.786289 6.883042 4.476091 19 C 6.879804 5.300480 5.331765 14.276492 3.879303 20 C 6.874015 4.792032 5.348429 13.639981 3.858983 21 C 6.070744 2.209495 1.328074 12.275959 3.633212 22 C 2.321374 6.534365 8.006424 7.792675 4.860390 23 C 7.429753 5.449904 5.579724 14.555872 4.346148 24 C 2.464449 6.721041 8.614846 5.408938 5.583194 25 C 6.411316 1.326980 1.359066 11.710850 4.165216 26 C 3.758695 7.884896 9.662434 4.843259 6.870386 27 C 2.843805 6.537171 8.613529 4.844129 5.649834 28 C 4.896247 8.738849 10.580898 3.518764 7.971275 29 C 4.232056 7.539667 9.628511 3.519037 6.942308 30 C 5.092854 8.590452 10.571593 2.595953 8.009671 31 C 6.490310 9.718244 11.702332 1.164493 9.328533 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966923 2.749237 4.169540 9.485032 2.168106 34 H 4.085544 3.319472 3.931722 11.152380 2.198918 35 H 2.834857 5.341111 7.231971 9.378974 2.853457 36 H 4.090497 5.570109 7.054956 11.121976 2.787628 37 H 3.281497 6.433136 8.042077 10.193269 3.518982 38 H 3.805198 1.944328 4.082391 9.748189 1.947732 39 H 5.318943 3.593343 5.007766 11.589254 2.725888 40 H 7.606464 6.136541 5.891147 15.110594 4.740157 41 H 7.619195 5.362978 5.929038 14.056130 4.728900 42 H 6.426024 3.239006 2.155235 12.889455 4.038667 43 H 3.364635 7.402656 8.758725 7.761502 5.882701 44 H 7.113766 2.106051 2.154522 11.860777 5.001758 45 H 4.121744 8.288086 9.906107 5.643002 7.159263 46 H 2.464422 5.816711 7.978482 5.660450 4.876559 47 H 5.861637 9.677389 11.439226 3.502120 8.946681 48 H 4.859213 7.683255 9.834404 3.502684 7.268844 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499260 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601769 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732936 8.383775 6.649090 4.749559 27 C 5.245067 5.861366 7.107403 5.410729 4.137943 28 C 7.392063 7.861327 9.489639 7.728578 5.999401 29 C 6.610319 7.126252 8.378303 6.688107 5.526345 30 C 7.576700 8.040534 9.494646 7.752527 6.331639 31 C 8.953647 9.362699 10.795378 9.062185 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722762 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662735 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100537 7.351473 7.021553 45 H 6.385579 6.903208 8.649384 6.958018 4.881147 46 H 4.593901 5.274512 6.268397 4.647420 3.731601 47 H 8.330742 8.757212 10.470490 8.704673 6.895202 48 H 7.070924 7.559777 8.627075 7.013313 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349224 6.861304 4.598459 5.043226 22 C 6.704260 7.352467 1.374921 8.056540 8.617541 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222837 25 C 4.978013 4.408621 7.281917 5.662794 5.154012 26 C 9.169221 9.211027 2.517350 10.538361 10.579031 27 C 8.161636 7.638495 2.491409 9.467796 9.012944 28 C 10.367332 10.208170 3.789829 11.729569 11.589782 29 C 9.484154 8.808538 3.773565 10.773884 10.173538 30 C 10.516458 10.035322 4.287112 11.844477 11.413321 31 C 11.863789 11.254792 5.718557 13.177787 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658427 5.485827 5.770675 34 H 2.899344 4.129751 4.834891 4.175145 5.123649 35 H 4.565929 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039643 5.372619 4.150129 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831621 7.138583 4.449514 5.403038 43 H 7.626204 8.394163 2.219616 8.966797 9.645494 44 H 5.868320 4.968229 7.983504 6.453391 5.624238 45 H 9.290563 9.600155 2.749768 10.661807 10.942217 46 H 7.405560 6.685268 2.681126 8.666852 8.047692 47 H 11.295339 11.235331 4.663577 12.666274 12.615768 48 H 9.823506 8.890795 4.640229 11.059245 10.223294 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129775 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714547 7.954379 0.000000 26 C 8.876005 3.033873 11.155523 1.407326 9.063131 27 C 8.001058 3.787493 9.818234 1.406719 7.761455 28 C 9.906657 4.420307 12.263357 2.432158 9.877620 29 C 9.127988 4.971499 11.055261 2.432744 8.693260 30 C 10.027673 5.233406 12.225403 2.812985 9.715020 31 C 11.248959 6.641132 13.498465 4.244445 10.784038 32 H 4.989913 4.226923 4.861212 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678639 3.884425 34 H 2.655014 4.679351 5.114030 6.091561 4.152819 35 H 6.455624 4.891416 5.748382 4.940921 6.582732 36 H 6.208032 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629040 5.957241 5.383773 7.647077 38 H 3.702241 5.725629 5.152480 5.656114 3.169620 39 H 4.720160 7.344006 3.376333 7.484913 4.333997 40 H 5.113084 8.550806 2.165304 10.020295 6.412708 41 H 5.821053 9.491550 2.147122 9.899200 5.615851 42 H 1.080712 7.014812 5.213911 8.232109 3.158055 43 H 7.691028 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542285 6.316851 8.513516 1.081194 45 H 9.028992 2.735620 11.396909 2.167918 9.443232 46 H 7.407847 4.055269 8.918997 2.150473 7.064160 47 H 10.753242 5.077790 13.250783 3.414148 10.783768 48 H 9.452017 5.912820 11.208965 3.415002 8.790939 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753368 4.996358 6.856485 6.232690 7.070323 34 H 7.117414 6.553031 8.336076 7.858322 8.671116 35 H 6.285650 4.731338 7.230720 5.922872 7.081772 36 H 7.731042 6.403124 8.795900 7.649488 8.767223 37 H 6.553299 5.577670 7.656599 6.836490 7.786927 38 H 6.978576 5.312999 7.832424 6.386060 7.580455 39 H 8.873563 7.092418 9.763115 8.169981 9.456326 40 H 11.188944 10.286188 12.429107 11.619817 12.634218 41 H 11.280963 9.559382 12.219590 10.642997 11.935766 42 H 9.202457 8.555372 10.313718 9.738865 10.565166 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619121 8.170862 10.320255 8.979323 10.031811 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388490 3.254111 0.000000 34 H 10.032181 2.624875 1.777956 0.000000 35 H 8.326747 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549364 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050810 2.622736 3.475657 3.514518 39 H 10.606929 4.337830 4.556490 4.591401 3.577350 40 H 13.994368 4.506905 6.160136 4.655485 6.452805 41 H 13.083751 5.824362 6.625313 6.122598 5.582450 42 H 11.832904 4.954397 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729052 5.470123 5.943553 44 H 11.002288 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939126 7.127628 6.753678 46 H 4.603572 5.596178 4.531208 6.060537 3.866372 47 H 2.682163 8.978485 7.733196 9.167169 8.252328 48 H 2.681942 8.070492 6.731970 8.385298 6.132787 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946893 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793075 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582181 6.726574 8.406955 9.393128 44 H 7.344238 8.397216 3.696229 4.729294 7.238568 45 H 8.043310 6.772252 7.496546 9.374204 11.223475 46 H 5.570016 4.956469 4.420883 6.082795 9.537918 47 H 9.782848 8.574493 8.855649 10.817119 13.327630 48 H 7.892362 7.243012 6.477585 8.146214 11.963317 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901004 4.174065 9.359459 0.000000 45 H 11.715425 9.233416 2.257620 10.081304 0.000000 46 H 8.546949 8.024718 4.805787 7.450274 4.302904 47 H 13.267614 11.113164 4.708524 11.232290 2.452906 48 H 10.589113 10.151401 6.355255 8.959163 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348297513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3588 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1350 325. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000670 -0.000003323 -0.000002379 2 9 0.000000454 -0.000002860 -0.000000800 3 9 -0.000000065 0.000000826 -0.000000191 4 8 -0.000000278 0.000001555 0.000000652 5 7 -0.000000195 -0.000001198 0.000003158 6 7 0.000000142 -0.000000124 -0.000001495 7 7 -0.000000477 0.000000304 0.000004060 8 7 -0.000000489 -0.000001535 0.000005841 9 7 -0.000000423 0.000003464 -0.000000002 10 6 -0.000000001 -0.000000055 0.000000065 11 6 0.000000294 -0.000000520 -0.000001824 12 6 0.000000049 -0.000001631 0.000001449 13 6 0.000000017 0.000000189 -0.000000008 14 6 0.000000206 0.000001117 -0.000003109 15 6 0.000000351 -0.000001081 -0.000001802 16 6 0.000000246 -0.000001229 -0.000000359 17 6 -0.000000269 0.000001818 0.000000360 18 6 0.000000298 -0.000001030 -0.000001686 19 6 0.000000153 -0.000001061 -0.000000499 20 6 -0.000000273 0.000002065 0.000000306 21 6 -0.000000264 -0.000002263 0.000004284 22 6 0.000000588 -0.000002787 -0.000002068 23 6 -0.000000106 0.000000613 -0.000000171 24 6 0.000000195 -0.000000090 -0.000001270 25 6 -0.000000551 -0.000000052 0.000005585 26 6 0.000000273 -0.000000936 -0.000001508 27 6 -0.000000119 0.000001697 -0.000000745 28 6 0.000000134 0.000000000 -0.000001245 29 6 -0.000000200 0.000002621 -0.000000389 30 6 -0.000000124 0.000001766 -0.000000634 31 6 -0.000000421 0.000002661 -0.000000219 32 1 0.000000450 -0.000001612 -0.000002293 33 1 0.000000031 -0.000001635 0.000001540 34 1 0.000000241 -0.000002864 0.000001009 35 1 0.000000016 0.000002223 -0.000002689 36 1 0.000000164 0.000001511 -0.000003183 37 1 0.000000407 0.000000724 -0.000004464 38 1 -0.000000428 0.000001606 0.000001941 39 1 -0.000000451 0.000002927 0.000000698 40 1 0.000000362 -0.000002177 -0.000000837 41 1 -0.000000481 0.000003343 0.000000592 42 1 0.000000034 -0.000003587 0.000003805 43 1 0.000000744 -0.000003791 -0.000002281 44 1 -0.000000877 0.000001080 0.000006627 45 1 0.000000495 -0.000002308 -0.000001919 46 1 -0.000000244 0.000002345 -0.000000597 47 1 0.000000228 -0.000000691 -0.000001327 48 1 -0.000000507 0.000003982 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001809 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 0.000000020 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 19 20 21 107 DE= 3.77D-11 DEPred=-7.00D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00240 0.00294 0.00340 0.00532 Eigenvalues --- 0.00702 0.00964 0.01408 0.01440 0.01478 Eigenvalues --- 0.01747 0.01761 0.01959 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02143 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02285 0.02406 Eigenvalues --- 0.02446 0.02677 0.02938 0.03756 0.04724 Eigenvalues --- 0.04806 0.04935 0.05353 0.05505 0.05616 Eigenvalues --- 0.05624 0.05840 0.05900 0.06508 0.07284 Eigenvalues --- 0.07919 0.08255 0.08334 0.09415 0.12559 Eigenvalues --- 0.14059 0.14854 0.15635 0.15992 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16037 Eigenvalues --- 0.16057 0.16105 0.16112 0.16469 0.17171 Eigenvalues --- 0.17746 0.18841 0.19560 0.20250 0.21991 Eigenvalues --- 0.22453 0.22739 0.23077 0.23988 0.24048 Eigenvalues --- 0.24297 0.24417 0.24897 0.24961 0.25020 Eigenvalues --- 0.25113 0.25638 0.25776 0.26226 0.26521 Eigenvalues --- 0.27881 0.28421 0.29011 0.29392 0.30681 Eigenvalues --- 0.31580 0.32196 0.33255 0.34386 0.34436 Eigenvalues --- 0.34557 0.34676 0.34760 0.34878 0.35156 Eigenvalues --- 0.35399 0.35435 0.35468 0.35541 0.35625 Eigenvalues --- 0.35664 0.35699 0.35873 0.36055 0.36199 Eigenvalues --- 0.36303 0.40881 0.41305 0.41382 0.41819 Eigenvalues --- 0.42235 0.42845 0.43985 0.44462 0.45298 Eigenvalues --- 0.45666 0.46296 0.46365 0.46947 0.47140 Eigenvalues --- 0.47201 0.48237 0.48578 0.49526 0.50941 Eigenvalues --- 0.51337 0.53098 0.53754 0.55618 0.59952 Eigenvalues --- 0.62022 0.63681 1.25791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.93052606D-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: 0.64748 0.35252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 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D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.732521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779799 2.571938 2 9 0 -3.577694 -1.139208 1.743114 3 9 0 -7.049517 -1.127863 -1.420463 4 8 0 -0.882469 0.274162 -1.279908 5 7 0 -2.122125 2.064592 0.712164 6 7 0 1.551500 -1.020740 0.240377 7 7 0 -1.799244 2.770889 -0.407745 8 7 0 -3.447469 3.818505 0.734397 9 7 0 8.667866 0.997762 -1.656628 10 6 0 -1.573646 -0.217557 -0.146180 11 6 0 -0.893207 -1.575611 0.259523 12 6 0 -1.443061 0.809677 1.014519 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817698 -2.546685 -0.933201 15 6 0 0.479825 -1.401654 0.870030 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547702 -0.259432 -1.777332 18 6 0 2.665980 -0.992367 1.062386 19 6 0 -5.327032 -1.140552 0.184223 20 6 0 -4.884654 -0.475833 -2.111448 21 6 0 -3.105023 2.705783 1.373426 22 6 0 2.426222 -1.373311 2.361541 23 6 0 -5.752033 -0.912990 -1.119043 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807668 -0.347720 26 6 0 5.140661 -0.577561 1.264732 27 6 0 4.032655 -0.150463 -0.843006 28 6 0 6.350617 -0.175575 0.717258 29 6 0 5.237877 0.253493 -1.401956 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654303 0.659642 -1.193583 32 1 0 -1.532781 -2.017345 1.027976 33 1 0 -0.384595 1.023918 1.175025 34 1 0 -1.874206 0.421608 1.936216 35 1 0 -0.168683 -2.145072 -1.712378 36 1 0 -1.810727 -2.717977 -1.355544 37 1 0 -0.414593 -3.508374 -0.604821 38 1 0 -1.072616 1.231537 -1.347329 39 1 0 -2.850940 0.073845 -2.536593 40 1 0 -6.007275 -1.482876 0.954268 41 1 0 -5.250593 -0.311711 -3.118333 42 1 0 -3.526832 2.336757 2.297459 43 1 0 3.115725 -1.435884 3.190229 44 1 0 -2.626792 4.576576 -1.107825 45 1 0 5.120123 -0.901456 2.299376 46 1 0 3.127975 -0.143617 -1.438539 47 1 0 7.252037 -0.185695 1.319898 48 1 0 5.279122 0.576746 -2.436343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820516 7 N 6.013196 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887149 15.862224 9.585113 11.098342 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169415 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633310 25 C 7.157716 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749515 12.494540 6.593839 7.748184 27 C 4.999936 8.098335 11.140165 4.952739 6.723565 28 C 6.100935 10.027578 13.602951 7.517211 8.763887 29 C 6.319800 9.462841 12.364810 6.121597 7.868876 30 C 6.794755 10.355674 13.551112 7.320369 8.824345 31 C 8.222136 11.748098 14.813810 8.545907 10.059041 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957171 6.961739 2.559143 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803857 4.596842 7.096077 3.870688 5.975622 38 H 5.272826 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952676 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236340 6.769727 44 H 8.089685 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718829 12.727474 7.086922 7.985414 46 H 4.934414 7.488666 10.224989 4.035265 6.088124 47 H 6.797116 10.879861 14.592180 8.552230 9.659609 48 H 7.142876 9.942612 12.487314 6.276471 8.179561 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975102 2.262440 0.000000 9 N 7.636468 10.689437 12.667081 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594039 2.448685 3.626179 10.459504 1.555469 13 C 4.698921 3.474842 4.471522 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790449 12.280684 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348427 13.639983 3.858983 21 C 6.070748 2.209495 1.328074 12.275971 3.633212 22 C 2.321374 6.534363 8.006423 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721045 8.614852 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884896 9.662434 4.843259 6.870386 27 C 2.843805 6.537185 8.613545 4.844129 5.649839 28 C 4.896248 8.738851 10.580901 3.518764 7.971276 29 C 4.232056 7.539682 9.628528 3.519037 6.942313 30 C 5.092854 8.590461 10.571604 2.595953 8.009673 31 C 6.490311 9.718254 11.702345 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966927 2.749237 4.169541 9.485040 2.168106 34 H 4.085547 3.319472 3.931722 11.152388 2.198918 35 H 2.834856 5.341112 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054954 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193264 3.518982 38 H 3.805200 1.944328 4.082391 9.748195 1.947732 39 H 5.318944 3.593342 5.007764 11.589256 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619195 5.362977 5.929036 14.056130 4.728900 42 H 6.426028 3.239006 2.155235 12.889467 4.038666 43 H 3.364635 7.402654 8.758724 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860791 5.001758 45 H 4.121744 8.288080 9.906101 5.643002 7.159261 46 H 2.464422 5.816732 7.978504 5.660450 4.876567 47 H 5.861637 9.677388 11.439225 3.502120 8.946681 48 H 4.859213 7.683276 9.834428 3.502684 7.268851 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601773 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732936 8.383774 6.649091 4.749560 27 C 5.245067 5.861376 7.107406 5.410724 4.137943 28 C 7.392063 7.861329 9.489639 7.728578 5.999401 29 C 6.610319 7.126263 8.378306 6.688103 5.526346 30 C 7.576700 8.040540 9.494647 7.752525 6.331639 31 C 8.953647 9.362706 10.795380 9.062182 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662736 43 H 4.967906 5.528000 7.248545 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021553 45 H 6.385579 6.903203 8.649382 6.958021 4.881147 46 H 4.593901 5.274527 6.268402 4.647412 3.731602 47 H 8.330742 8.757211 10.470489 8.704675 6.895202 48 H 7.070924 7.559791 8.627080 7.013306 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861307 4.598458 5.043224 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169221 9.211026 2.517350 10.538361 10.579030 27 C 8.161639 7.638497 2.491409 9.467799 9.012946 28 C 10.367333 10.208169 3.789829 11.729569 11.589782 29 C 9.484157 8.808541 3.773565 10.773886 10.173540 30 C 10.516460 10.035323 4.287112 11.844479 11.413322 31 C 11.863791 11.254794 5.718557 13.177789 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372618 4.150127 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831620 7.138585 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290561 9.600152 2.749768 10.661805 10.942216 46 H 7.405565 6.685272 2.681126 8.666855 8.047695 47 H 11.295338 11.235330 4.663577 12.666274 12.615767 48 H 9.823511 8.890799 4.640229 11.059248 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838267 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954385 0.000000 26 C 8.876005 3.033873 11.155522 1.407326 9.063131 27 C 8.001072 3.787493 9.818236 1.406719 7.761471 28 C 9.906660 4.420307 12.263357 2.432158 9.877623 29 C 9.128004 4.971499 11.055263 2.432744 8.693278 30 C 10.027682 5.233406 12.225404 2.812985 9.715031 31 C 11.248970 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678644 3.884426 34 H 2.655013 4.679350 5.114030 6.091565 4.152819 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794531 4.341406 6.430613 6.653066 37 H 7.054617 4.629041 5.957240 5.383770 7.647077 38 H 3.702241 5.725628 5.152480 5.656116 3.169620 39 H 4.720159 7.344005 3.376333 7.484913 4.333995 40 H 5.113083 8.550807 2.165304 10.020296 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014811 5.213910 8.232114 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542283 6.316849 8.513522 1.081194 45 H 9.028986 2.735620 11.396907 2.167918 9.443225 46 H 7.407867 4.055270 8.919000 2.150473 7.064183 47 H 10.753242 5.077789 13.250782 3.414148 10.783767 48 H 9.452038 5.912821 11.208968 3.415002 8.790963 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753368 4.996370 6.856487 6.232702 7.070330 34 H 7.117414 6.553040 8.336078 7.858332 8.671122 35 H 6.285651 4.731333 7.230720 5.922868 7.081769 36 H 7.731043 6.403119 8.795900 7.649484 8.767221 37 H 6.553300 5.577662 7.656599 6.836482 7.786923 38 H 6.978575 5.313008 7.832424 6.386069 7.580460 39 H 8.873561 7.092420 9.763115 8.169984 9.456327 40 H 11.188944 10.286190 12.429107 11.619820 12.634219 41 H 11.280962 9.559383 12.219590 10.642998 11.935766 42 H 9.202457 8.555386 10.313721 9.738880 10.565175 43 H 2.923118 4.331288 4.262451 5.333449 5.311677 44 H 9.619120 8.170878 10.320258 8.979341 10.031822 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388498 3.254110 0.000000 34 H 10.032188 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475658 3.514519 39 H 10.606931 4.337831 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655485 6.452803 41 H 13.083751 5.824362 6.625312 6.122598 5.582449 42 H 11.832915 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470122 5.943554 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939121 7.127624 6.753682 46 H 4.603572 5.596177 4.531225 6.060550 3.866363 47 H 2.682163 8.978485 7.733195 9.167168 8.252329 48 H 2.681942 8.070491 6.731986 8.385310 6.132780 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380117 4.748300 43 H 6.824789 5.582183 6.726571 8.406953 9.393129 44 H 7.344238 8.397216 3.696229 4.729292 7.238567 45 H 8.043313 6.772257 7.496541 9.374202 11.223473 46 H 5.570009 4.956457 4.420897 6.082799 9.537921 47 H 9.782850 8.574495 8.855648 10.817118 13.327630 48 H 7.892356 7.243001 6.477598 8.146218 11.963321 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901001 4.174065 9.359457 0.000000 45 H 11.715423 9.233410 2.257619 10.081296 0.000000 46 H 8.546951 8.024736 4.805788 7.450297 4.302904 47 H 13.267613 11.113164 4.708523 11.232289 2.452906 48 H 10.589115 10.151420 6.355256 8.959189 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347716991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2536 2103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1651 1449. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003347 -0.000002334 2 9 0.000000447 -0.000002863 -0.000000777 3 9 -0.000000016 0.000000833 -0.000000172 4 8 -0.000000262 0.000001522 0.000000639 5 7 -0.000000186 -0.000001275 0.000003203 6 7 0.000000108 -0.000000141 -0.000001383 7 7 -0.000000448 0.000000508 0.000003790 8 7 -0.000000408 -0.000001669 0.000005880 9 7 -0.000000503 0.000003444 0.000000035 10 6 0.000000079 -0.000000076 0.000000035 11 6 0.000000293 -0.000000507 -0.000001792 12 6 0.000000142 -0.000001785 0.000001475 13 6 0.000000043 0.000000227 -0.000000053 14 6 0.000000221 0.000001113 -0.000003125 15 6 0.000000472 -0.000001045 -0.000001908 16 6 0.000000221 -0.000001257 -0.000000245 17 6 -0.000000353 0.000001819 0.000000255 18 6 0.000000262 -0.000000991 -0.000001835 19 6 0.000000100 -0.000001063 -0.000000510 20 6 -0.000000250 0.000002058 0.000000346 21 6 -0.000000506 -0.000002000 0.000004365 22 6 0.000000613 -0.000002802 -0.000002058 23 6 -0.000000142 0.000000629 -0.000000251 24 6 0.000000228 -0.000000095 -0.000001239 25 6 -0.000000525 -0.000000132 0.000005655 26 6 0.000000202 -0.000000955 -0.000001512 27 6 -0.000000178 0.000001679 -0.000000703 28 6 0.000000094 -0.000000076 -0.000001062 29 6 -0.000000342 0.000002629 -0.000000458 30 6 -0.000000194 0.000001756 -0.000000623 31 6 -0.000000105 0.000002761 -0.000000364 32 1 0.000000437 -0.000001609 -0.000002289 33 1 0.000000046 -0.000001610 0.000001548 34 1 0.000000216 -0.000002870 0.000001025 35 1 0.000000010 0.000002223 -0.000002679 36 1 0.000000163 0.000001510 -0.000003180 37 1 0.000000401 0.000000732 -0.000004461 38 1 -0.000000435 0.000001620 0.000001968 39 1 -0.000000442 0.000002918 0.000000718 40 1 0.000000363 -0.000002176 -0.000000826 41 1 -0.000000480 0.000003337 0.000000606 42 1 0.000000055 -0.000003602 0.000003789 43 1 0.000000757 -0.000003796 -0.000002264 44 1 -0.000000873 0.000001059 0.000006634 45 1 0.000000518 -0.000002313 -0.000001951 46 1 -0.000000224 0.000002363 -0.000000581 47 1 0.000000274 -0.000000701 -0.000001327 48 1 -0.000000495 0.000004015 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000045 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 19 20 21 108 DE= 4.55D-13 DEPred=-1.73D-12 R=-2.62D-01 Trust test=-2.62D-01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00240 0.00285 0.00356 0.00534 Eigenvalues --- 0.00704 0.00962 0.01413 0.01441 0.01482 Eigenvalues --- 0.01740 0.01761 0.01959 0.02007 0.02025 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02134 Eigenvalues --- 0.02143 0.02153 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02286 0.02407 Eigenvalues --- 0.02446 0.02678 0.02938 0.03751 0.04661 Eigenvalues --- 0.04796 0.04910 0.05339 0.05503 0.05583 Eigenvalues --- 0.05623 0.05826 0.05900 0.06512 0.07258 Eigenvalues --- 0.07939 0.08237 0.08331 0.09413 0.12561 Eigenvalues --- 0.14031 0.14762 0.15522 0.15991 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16013 0.16038 Eigenvalues --- 0.16059 0.16106 0.16113 0.16471 0.17156 Eigenvalues --- 0.17750 0.18771 0.19500 0.20229 0.21978 Eigenvalues --- 0.22452 0.22736 0.23047 0.23986 0.24033 Eigenvalues --- 0.24300 0.24402 0.24891 0.24936 0.25003 Eigenvalues --- 0.25115 0.25638 0.25773 0.26211 0.26527 Eigenvalues --- 0.27739 0.28434 0.28987 0.29396 0.30654 Eigenvalues --- 0.31457 0.32127 0.33148 0.34410 0.34441 Eigenvalues --- 0.34556 0.34688 0.34754 0.34878 0.35153 Eigenvalues --- 0.35393 0.35434 0.35465 0.35542 0.35624 Eigenvalues --- 0.35666 0.35697 0.35890 0.36055 0.36197 Eigenvalues --- 0.36296 0.40848 0.41198 0.41389 0.41760 Eigenvalues --- 0.42202 0.42850 0.43987 0.44533 0.45329 Eigenvalues --- 0.45668 0.46289 0.46360 0.46989 0.47147 Eigenvalues --- 0.47207 0.48202 0.48569 0.49508 0.50839 Eigenvalues --- 0.51316 0.53120 0.53772 0.55623 0.59923 Eigenvalues --- 0.62058 0.63674 1.25731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.55695980D-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: 0.40193 0.59807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.900624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571937 2 9 0 -3.577693 -1.139205 1.743115 3 9 0 -7.049518 -1.127861 -1.420460 4 8 0 -0.882469 0.274159 -1.279910 5 7 0 -2.122123 2.064592 0.712161 6 7 0 1.551500 -1.020741 0.240377 7 7 0 -1.799242 2.770888 -0.407749 8 7 0 -3.447466 3.818506 0.734394 9 7 0 8.667864 0.997769 -1.656625 10 6 0 -1.573646 -0.217558 -0.146182 11 6 0 -0.893207 -1.575612 0.259523 12 6 0 -1.443059 0.809676 1.014517 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546687 -0.933201 15 6 0 0.479824 -1.401656 0.870030 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547702 -0.259434 -1.777332 18 6 0 2.665980 -0.992368 1.062386 19 6 0 -5.327032 -1.140549 0.184225 20 6 0 -4.884654 -0.475834 -2.111447 21 6 0 -3.105020 2.705784 1.373424 22 6 0 2.426222 -1.373314 2.361540 23 6 0 -5.752034 -0.912988 -1.119041 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625295 3.807667 -0.347723 26 6 0 5.140661 -0.577566 1.264731 27 6 0 4.032653 -0.150456 -0.843004 28 6 0 6.350617 -0.175579 0.717258 29 6 0 5.237875 0.253501 -1.401953 30 6 0 6.408404 0.244293 -0.624110 31 6 0 7.654302 0.659647 -1.193581 32 1 0 -1.532782 -2.017346 1.027977 33 1 0 -0.384593 1.023917 1.175022 34 1 0 -1.874204 0.421609 1.936214 35 1 0 -0.168683 -2.145075 -1.712378 36 1 0 -1.810728 -2.717979 -1.355543 37 1 0 -0.414595 -3.508376 -0.604820 38 1 0 -1.072616 1.231534 -1.347331 39 1 0 -2.850941 0.073841 -2.536594 40 1 0 -6.007275 -1.482872 0.954272 41 1 0 -5.250595 -0.311713 -3.118332 42 1 0 -3.526828 2.336760 2.297457 43 1 0 3.115725 -1.435887 3.190229 44 1 0 -2.626790 4.576574 -1.107830 45 1 0 5.120124 -0.901466 2.299373 46 1 0 3.127972 -0.143606 -1.438535 47 1 0 7.252038 -0.185702 1.319896 48 1 0 5.279118 0.576760 -2.436338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820514 7 N 6.013199 4.803950 6.617493 2.799070 1.362829 8 N 7.242635 5.060966 6.487273 4.816537 2.198464 9 N 9.384216 12.887147 15.862224 9.585112 11.098336 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742053 2.980882 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891533 6.169415 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228121 6.633307 25 C 7.157718 5.454376 6.714459 4.048715 2.101154 26 C 4.723088 8.749514 12.494540 6.593840 7.748184 27 C 4.999936 8.098333 11.140165 4.952737 6.723558 28 C 6.100935 10.027577 13.602951 7.517212 8.763886 29 C 6.319800 9.462839 12.364809 6.121595 7.868868 30 C 6.794755 10.355673 13.551112 7.320368 8.824340 31 C 8.222136 11.748096 14.813810 8.545906 10.059035 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494501 2.318470 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961740 2.559143 5.235992 36 H 4.789107 3.900818 5.475181 3.133733 5.219708 37 H 3.803855 4.596842 7.096078 3.870688 5.975622 38 H 5.272828 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507279 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520257 6.183514 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236341 6.769728 44 H 8.089687 6.457727 7.224876 4.645755 3.142787 45 H 4.451947 8.718829 12.727474 7.086924 7.985417 46 H 4.934414 7.488663 10.224988 4.035260 6.088114 47 H 6.797116 10.879860 14.592180 8.552231 9.659609 48 H 7.142876 9.942609 12.487314 6.276468 8.179551 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636468 10.689432 12.667073 0.000000 10 C 3.249779 3.008342 4.536124 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594037 2.448685 3.626179 10.459500 1.555469 13 C 4.698920 3.474842 4.471522 11.875761 1.542525 14 C 3.052687 5.432875 7.086058 10.151966 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544670 4.370979 4.767715 12.973164 2.584762 17 C 5.536479 3.757090 4.790450 12.280683 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476091 19 C 6.879804 5.300479 5.331762 14.276493 3.879303 20 C 6.874015 4.792031 5.348428 13.639982 3.858983 21 C 6.070746 2.209495 1.328073 12.275964 3.633212 22 C 2.321374 6.534365 8.006423 7.792675 4.860389 23 C 7.429753 5.449903 5.579721 14.555873 4.346148 24 C 2.464449 6.721043 8.614848 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710857 4.165216 26 C 3.758695 7.884897 9.662434 4.843259 6.870386 27 C 2.843806 6.537178 8.613537 4.844129 5.649836 28 C 4.896247 8.738851 10.580899 3.518764 7.971275 29 C 4.232056 7.539675 9.628519 3.519037 6.942310 30 C 5.092854 8.590457 10.571599 2.595953 8.009672 31 C 6.490311 9.718249 11.702338 1.164493 9.328534 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966924 2.749237 4.169541 9.485035 2.168106 34 H 4.085545 3.319472 3.931722 11.152383 2.198918 35 H 2.834856 5.341112 7.231971 9.378973 2.853457 36 H 4.090496 5.570109 7.054955 11.121975 2.787628 37 H 3.281496 6.433136 8.042077 10.193267 3.518982 38 H 3.805199 1.944328 4.082391 9.748192 1.947732 39 H 5.318944 3.593342 5.007765 11.589256 2.725888 40 H 7.606464 6.136539 5.891144 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056131 4.728900 42 H 6.426025 3.239006 2.155235 12.889460 4.038667 43 H 3.364635 7.402655 8.758724 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860785 5.001758 45 H 4.121744 8.288084 9.906104 5.643002 7.159262 46 H 2.464423 5.816721 7.978493 5.660450 4.876563 47 H 5.861637 9.677389 11.439225 3.502120 8.946681 48 H 4.859213 7.683265 9.834416 3.502684 7.268847 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601770 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732935 8.383774 6.649090 4.749559 27 C 5.245067 5.861370 7.107404 5.410727 4.137943 28 C 7.392063 7.861328 9.489638 7.728578 5.999401 29 C 6.610319 7.126256 8.378304 6.688106 5.526346 30 C 7.576700 8.040536 9.494646 7.752527 6.331639 31 C 8.953647 9.362701 10.795379 9.062184 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903205 8.649383 6.958019 4.881147 46 H 4.593901 5.274518 6.268399 4.647417 3.731602 47 H 8.330742 8.757211 10.470489 8.704674 6.895201 48 H 7.070925 7.559783 8.627078 7.013311 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861305 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222837 25 C 4.978011 4.408620 7.281918 5.662791 5.154010 26 C 9.169220 9.211027 2.517350 10.538361 10.579030 27 C 8.161637 7.638496 2.491409 9.467797 9.012945 28 C 10.367332 10.208170 3.789829 11.729569 11.589782 29 C 9.484155 8.808540 3.773565 10.773885 10.173539 30 C 10.516458 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254793 5.718557 13.177788 12.623677 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658427 5.485827 5.770674 34 H 2.899344 4.129751 4.834891 4.175145 5.123649 35 H 4.565929 3.870095 4.130782 5.587015 5.018566 36 H 3.364285 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106124 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831621 7.138583 4.449513 5.403037 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868318 4.968228 7.983506 6.453388 5.624236 45 H 9.290561 9.600153 2.749768 10.661805 10.942216 46 H 7.405562 6.685270 2.681126 8.666854 8.047694 47 H 11.295338 11.235330 4.663577 12.666274 12.615768 48 H 9.823509 8.890797 4.640229 11.059247 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129773 8.900012 0.000000 24 C 7.838263 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714545 7.954382 0.000000 26 C 8.876005 3.033873 11.155522 1.407326 9.063131 27 C 8.001064 3.787493 9.818235 1.406719 7.761463 28 C 9.906658 4.420307 12.263357 2.432158 9.877622 29 C 9.127995 4.971499 11.055262 2.432744 8.693269 30 C 10.027677 5.233406 12.225404 2.812985 9.715026 31 C 11.248964 6.641132 13.498465 4.244445 10.784044 32 H 4.989912 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880106 6.150101 4.678640 3.884426 34 H 2.655014 4.679349 5.114030 6.091562 4.152819 35 H 6.455624 4.891416 5.748381 4.940921 6.582732 36 H 6.208032 5.794530 4.341407 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383772 7.647077 38 H 3.702241 5.725629 5.152479 5.656115 3.169620 39 H 4.720160 7.344006 3.376333 7.484913 4.333996 40 H 5.113082 8.550806 2.165304 10.020295 6.412705 41 H 5.821052 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014810 5.213910 8.232110 3.158055 43 H 7.691026 1.079840 9.873215 2.951862 8.542322 44 H 3.144070 8.542284 6.316848 8.513520 1.081194 45 H 9.028989 2.735620 11.396908 2.167918 9.443229 46 H 7.407856 4.055269 8.918998 2.150473 7.064171 47 H 10.753241 5.077790 13.250782 3.414148 10.783768 48 H 9.452026 5.912820 11.208967 3.415002 8.790951 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753367 4.996363 6.856485 6.232695 7.070325 34 H 7.117413 6.553035 8.336076 7.858325 8.671118 35 H 6.285650 4.731336 7.230720 5.922871 7.081771 36 H 7.731043 6.403122 8.795900 7.649487 8.767222 37 H 6.553300 5.577667 7.656600 6.836487 7.786926 38 H 6.978576 5.313003 7.832424 6.386064 7.580458 39 H 8.873562 7.092420 9.763115 8.169983 9.456326 40 H 11.188943 10.286189 12.429107 11.619818 12.634218 41 H 11.280963 9.559383 12.219590 10.642998 11.935767 42 H 9.202456 8.555378 10.313719 9.738871 10.565169 43 H 2.923118 4.331287 4.262450 5.333449 5.311677 44 H 9.619122 8.170870 10.320258 8.979333 10.031817 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388492 3.254111 0.000000 34 H 10.032183 2.624874 1.777956 0.000000 35 H 8.326747 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100887 2.477809 4.869334 4.902254 1.773625 38 H 8.746987 4.050809 2.622736 3.475657 3.514519 39 H 10.606930 4.337830 4.556490 4.591402 3.577350 40 H 13.994368 4.506905 6.160136 4.655485 6.452805 41 H 13.083752 5.824362 6.625312 6.122599 5.582450 42 H 11.832908 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002296 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939123 7.127625 6.753680 46 H 4.603572 5.596178 4.531215 6.060542 3.866369 47 H 2.682163 8.978485 7.733195 9.167167 8.252329 48 H 2.681942 8.070492 6.731976 8.385303 6.132784 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748300 43 H 6.824789 5.582183 6.726573 8.406954 9.393128 44 H 7.344238 8.397217 3.696230 4.729293 7.238566 45 H 8.043311 6.772254 7.496544 9.374203 11.223473 46 H 5.570013 4.956465 4.420890 6.082797 9.537919 47 H 9.782849 8.574494 8.855649 10.817119 13.327630 48 H 7.892360 7.243008 6.477591 8.146216 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715423 9.233412 2.257619 10.081301 0.000000 46 H 8.546950 8.024726 4.805787 7.450286 4.302904 47 H 13.267613 11.113163 4.708523 11.232291 2.452906 48 H 10.589115 10.151409 6.355255 8.959176 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348532278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3386 2965. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000692 -0.000003309 -0.000002392 2 9 0.000000429 -0.000002858 -0.000000817 3 9 -0.000000088 0.000000821 -0.000000199 4 8 -0.000000262 0.000001560 0.000000653 5 7 -0.000000180 -0.000001289 0.000003223 6 7 0.000000157 -0.000000110 -0.000001501 7 7 -0.000000538 0.000000255 0.000004172 8 7 -0.000000502 -0.000001479 0.000005798 9 7 -0.000000361 0.000003484 -0.000000030 10 6 -0.000000026 -0.000000057 0.000000107 11 6 0.000000266 -0.000000496 -0.000001819 12 6 0.000000041 -0.000001575 0.000001448 13 6 -0.000000046 0.000000161 -0.000000007 14 6 0.000000206 0.000001098 -0.000003114 15 6 0.000000313 -0.000001108 -0.000001803 16 6 0.000000224 -0.000001228 -0.000000419 17 6 -0.000000254 0.000001813 0.000000405 18 6 0.000000315 -0.000001040 -0.000001614 19 6 0.000000199 -0.000001053 -0.000000492 20 6 -0.000000284 0.000002064 0.000000306 21 6 -0.000000141 -0.000002327 0.000004193 22 6 0.000000584 -0.000002796 -0.000002074 23 6 -0.000000070 0.000000614 -0.000000133 24 6 0.000000160 -0.000000093 -0.000001293 25 6 -0.000000579 0.000000049 0.000005549 26 6 0.000000347 -0.000000919 -0.000001486 27 6 -0.000000102 0.000001714 -0.000000800 28 6 0.000000151 0.000000019 -0.000001305 29 6 -0.000000146 0.000002616 -0.000000342 30 6 -0.000000073 0.000001782 -0.000000657 31 6 -0.000000601 0.000002603 -0.000000140 32 1 0.000000466 -0.000001604 -0.000002305 33 1 0.000000026 -0.000001632 0.000001549 34 1 0.000000254 -0.000002855 0.000000985 35 1 0.000000023 0.000002229 -0.000002699 36 1 0.000000168 0.000001513 -0.000003180 37 1 0.000000408 0.000000721 -0.000004465 38 1 -0.000000413 0.000001603 0.000001923 39 1 -0.000000449 0.000002926 0.000000701 40 1 0.000000364 -0.000002176 -0.000000843 41 1 -0.000000490 0.000003343 0.000000581 42 1 0.000000027 -0.000003589 0.000003810 43 1 0.000000730 -0.000003790 -0.000002306 44 1 -0.000000883 0.000001077 0.000006634 45 1 0.000000498 -0.000002310 -0.000001913 46 1 -0.000000245 0.000002347 -0.000000590 47 1 0.000000204 -0.000000698 -0.000001329 48 1 -0.000000522 0.000003979 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000024 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 19 20 21 109 DE= 4.55D-12 DEPred=-1.90D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00046 0.00240 0.00294 0.00346 0.00530 Eigenvalues --- 0.00701 0.00962 0.01408 0.01439 0.01478 Eigenvalues --- 0.01747 0.01761 0.01961 0.02007 0.02026 Eigenvalues --- 0.02081 0.02088 0.02104 0.02126 0.02133 Eigenvalues --- 0.02143 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02286 0.02406 Eigenvalues --- 0.02446 0.02680 0.02937 0.03751 0.04754 Eigenvalues --- 0.04810 0.04934 0.05350 0.05504 0.05605 Eigenvalues --- 0.05624 0.05835 0.05883 0.06526 0.07246 Eigenvalues --- 0.07930 0.08234 0.08294 0.09412 0.12553 Eigenvalues --- 0.14056 0.14844 0.15609 0.15990 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16037 Eigenvalues --- 0.16058 0.16109 0.16114 0.16471 0.17166 Eigenvalues --- 0.17749 0.18814 0.19542 0.20240 0.21988 Eigenvalues --- 0.22451 0.22745 0.23073 0.23985 0.24061 Eigenvalues --- 0.24306 0.24418 0.24896 0.24965 0.25017 Eigenvalues --- 0.25119 0.25632 0.25772 0.26226 0.26525 Eigenvalues --- 0.27757 0.28439 0.29028 0.29401 0.30671 Eigenvalues --- 0.31616 0.32179 0.33147 0.34417 0.34441 Eigenvalues --- 0.34557 0.34688 0.34759 0.34875 0.35157 Eigenvalues --- 0.35416 0.35435 0.35469 0.35542 0.35623 Eigenvalues --- 0.35664 0.35703 0.35893 0.36067 0.36193 Eigenvalues --- 0.36299 0.40866 0.41309 0.41373 0.41853 Eigenvalues --- 0.42253 0.42836 0.43981 0.44512 0.45279 Eigenvalues --- 0.45657 0.46290 0.46362 0.46997 0.47144 Eigenvalues --- 0.47204 0.48191 0.48568 0.49532 0.50937 Eigenvalues --- 0.51312 0.53138 0.53747 0.55634 0.59891 Eigenvalues --- 0.62123 0.63667 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.09946556D-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: 0.62964 0.37036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 -0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 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0.00000 -0.00000 -3.13877 D78 0.00297 0.00000 -0.00000 0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D87 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D88 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D89 -3.09234 -0.00000 -0.00000 0.00000 -0.00000 -3.09234 D90 0.04978 -0.00000 -0.00000 0.00000 -0.00000 0.04978 D91 0.05062 -0.00000 -0.00000 0.00000 -0.00000 0.05062 D92 -3.09044 -0.00000 -0.00000 -0.00000 -0.00000 -3.09044 D93 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.651891D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779801 2.571938 2 9 0 -3.577694 -1.139206 1.743115 3 9 0 -7.049517 -1.127862 -1.420463 4 8 0 -0.882468 0.274161 -1.279909 5 7 0 -2.122124 2.064592 0.712162 6 7 0 1.551500 -1.020740 0.240378 7 7 0 -1.799243 2.770889 -0.407747 8 7 0 -3.447468 3.818506 0.734395 9 7 0 8.667864 0.997765 -1.656627 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575612 0.259524 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546686 -0.933200 15 6 0 0.479824 -1.401655 0.870030 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547702 -0.259433 -1.777332 18 6 0 2.665980 -0.992367 1.062386 19 6 0 -5.327032 -1.140551 0.184224 20 6 0 -4.884654 -0.475834 -2.111448 21 6 0 -3.105022 2.705783 1.373425 22 6 0 2.426222 -1.373313 2.361541 23 6 0 -5.752033 -0.912989 -1.119043 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625296 3.807668 -0.347722 26 6 0 5.140661 -0.577564 1.264732 27 6 0 4.032653 -0.150459 -0.843005 28 6 0 6.350617 -0.175577 0.717258 29 6 0 5.237875 0.253498 -1.401954 30 6 0 6.408404 0.244292 -0.624111 31 6 0 7.654302 0.659644 -1.193582 32 1 0 -1.532781 -2.017345 1.027977 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874205 0.421609 1.936215 35 1 0 -0.168683 -2.145074 -1.712378 36 1 0 -1.810728 -2.717979 -1.355543 37 1 0 -0.414594 -3.508375 -0.604820 38 1 0 -1.072616 1.231535 -1.347330 39 1 0 -2.850940 0.073843 -2.536593 40 1 0 -6.007276 -1.482874 0.954270 41 1 0 -5.250593 -0.311712 -3.118333 42 1 0 -3.526830 2.336759 2.297458 43 1 0 3.115725 -1.435885 3.190229 44 1 0 -2.626791 4.576575 -1.107827 45 1 0 5.120124 -0.901462 2.299374 46 1 0 3.127973 -0.143610 -1.438537 47 1 0 7.252038 -0.185700 1.319896 48 1 0 5.279119 0.576754 -2.436340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665512 4.289583 6.325971 0.000000 5 N 5.154512 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013198 4.803950 6.617494 2.799070 1.362829 8 N 7.242635 5.060966 6.487273 4.816537 2.198464 9 N 9.384216 12.887148 15.862224 9.585112 11.098339 10 C 3.910794 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043822 3.891534 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633308 25 C 7.157717 5.454376 6.714459 4.048715 2.101154 26 C 4.723088 8.749515 12.494540 6.593840 7.748185 27 C 4.999936 8.098334 11.140165 4.952738 6.723561 28 C 6.100935 10.027578 13.602951 7.517211 8.763887 29 C 6.319800 9.462840 12.364809 6.121596 7.868872 30 C 6.794755 10.355674 13.551112 7.320368 8.824343 31 C 8.222136 11.748097 14.813810 8.545906 10.059038 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336456 3.898425 7.469129 2.614710 2.077559 34 H 3.494501 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961739 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507279 4.507537 2.343984 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952676 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236340 6.769728 44 H 8.089686 6.457727 7.224877 4.645755 3.142787 45 H 4.451947 8.718829 12.727474 7.086923 7.985416 46 H 4.934414 7.488664 10.224988 4.035262 6.088118 47 H 6.797116 10.879861 14.592180 8.552231 9.659610 48 H 7.142876 9.942611 12.487314 6.276469 8.179556 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689435 12.667077 0.000000 10 C 3.249780 3.008342 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459502 1.555469 13 C 4.698921 3.474842 4.471522 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757090 4.790449 12.280683 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476091 19 C 6.879805 5.300479 5.331762 14.276493 3.879303 20 C 6.874015 4.792031 5.348428 13.639982 3.858983 21 C 6.070747 2.209495 1.328073 12.275968 3.633212 22 C 2.321374 6.534364 8.006423 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555872 4.346148 24 C 2.464449 6.721044 8.614850 5.408938 5.583195 25 C 6.411319 1.326980 1.359066 11.710861 4.165216 26 C 3.758695 7.884897 9.662435 4.843259 6.870386 27 C 2.843806 6.537181 8.613541 4.844128 5.649837 28 C 4.896248 8.738851 10.580901 3.518764 7.971276 29 C 4.232056 7.539678 9.628523 3.519036 6.942311 30 C 5.092854 8.590459 10.571602 2.595953 8.009672 31 C 6.490311 9.718252 11.702342 1.164493 9.328535 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966926 2.749237 4.169541 9.485038 2.168106 34 H 4.085546 3.319472 3.931722 11.152385 2.198918 35 H 2.834856 5.341112 7.231971 9.378972 2.853456 36 H 4.090496 5.570109 7.054955 11.121974 2.787628 37 H 3.281495 6.433137 8.042077 10.193265 3.518982 38 H 3.805199 1.944328 4.082391 9.748193 1.947732 39 H 5.318943 3.593342 5.007765 11.589255 2.725888 40 H 7.606464 6.136540 5.891144 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056130 4.728900 42 H 6.426026 3.239006 2.155235 12.889463 4.038667 43 H 3.364635 7.402654 8.758724 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860788 5.001758 45 H 4.121744 8.288083 9.906104 5.643002 7.159261 46 H 2.464423 5.816725 7.978497 5.660450 4.876564 47 H 5.861637 9.677389 11.439226 3.502120 8.946681 48 H 4.859213 7.683270 9.834421 3.502684 7.268848 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455756 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732936 8.383774 6.649090 4.749559 27 C 5.245067 5.861372 7.107405 5.410726 4.137943 28 C 7.392063 7.861329 9.489638 7.728578 5.999401 29 C 6.610319 7.126259 8.378305 6.688104 5.526346 30 C 7.576700 8.040538 9.494647 7.752526 6.331639 31 C 8.953647 9.362703 10.795379 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528000 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903205 8.649383 6.958020 4.881147 46 H 4.593901 5.274522 6.268400 4.647415 3.731602 47 H 8.330742 8.757212 10.470489 8.704674 6.895201 48 H 7.070924 7.559787 8.627079 7.013309 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222836 25 C 4.978011 4.408620 7.281919 5.662792 5.154010 26 C 9.169221 9.211026 2.517350 10.538361 10.579030 27 C 8.161638 7.638496 2.491409 9.467798 9.012945 28 C 10.367333 10.208169 3.789829 11.729569 11.589782 29 C 9.484156 8.808540 3.773565 10.773886 10.173539 30 C 10.516459 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254793 5.718557 13.177788 12.623676 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587015 5.018565 36 H 3.364284 3.039643 5.372618 4.150128 3.879127 37 H 4.545044 4.663343 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972883 5.106125 4.246248 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831621 7.138584 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290562 9.600153 2.749768 10.661806 10.942216 46 H 7.405563 6.685270 2.681126 8.666854 8.047694 47 H 11.295338 11.235330 4.663577 12.666274 12.615767 48 H 9.823510 8.890797 4.640229 11.059247 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714545 7.954383 0.000000 26 C 8.876005 3.033873 11.155522 1.407326 9.063132 27 C 8.001068 3.787493 9.818235 1.406719 7.761466 28 C 9.906659 4.420307 12.263356 2.432158 9.877623 29 C 9.127999 4.971499 11.055262 2.432744 8.693273 30 C 10.027680 5.233406 12.225404 2.812985 9.715029 31 C 11.248967 6.641132 13.498465 4.244445 10.784047 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678642 3.884426 34 H 2.655014 4.679350 5.114030 6.091564 4.152819 35 H 6.455624 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152480 5.656115 3.169620 39 H 4.720160 7.344005 3.376333 7.484913 4.333996 40 H 5.113083 8.550807 2.165304 10.020296 6.412706 41 H 5.821052 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014811 5.213910 8.232112 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513521 1.081194 45 H 9.028988 2.735620 11.396908 2.167918 9.443228 46 H 7.407860 4.055269 8.918998 2.150473 7.064176 47 H 10.753242 5.077790 13.250782 3.414148 10.783768 48 H 9.452031 5.912820 11.208967 3.415002 8.790956 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753368 4.996366 6.856487 6.232698 7.070328 34 H 7.117414 6.553037 8.336077 7.858328 8.671120 35 H 6.285650 4.731335 7.230720 5.922869 7.081770 36 H 7.731043 6.403121 8.795900 7.649486 8.767221 37 H 6.553300 5.577665 7.656599 6.836485 7.786924 38 H 6.978575 5.313005 7.832424 6.386066 7.580459 39 H 8.873561 7.092419 9.763115 8.169983 9.456326 40 H 11.188944 10.286190 12.429107 11.619819 12.634219 41 H 11.280962 9.559382 12.219590 10.642998 11.935766 42 H 9.202457 8.555381 10.313720 9.738875 10.565172 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619122 8.170874 10.320259 8.979337 10.031820 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388495 3.254110 0.000000 34 H 10.032185 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737026 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050809 2.622736 3.475657 3.514519 39 H 10.606930 4.337830 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655485 6.452804 41 H 13.083751 5.824362 6.625312 6.122599 5.582449 42 H 11.832912 4.954395 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470122 5.943554 44 H 11.002299 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939123 7.127625 6.753681 46 H 4.603572 5.596178 4.531220 6.060545 3.866366 47 H 2.682162 8.978485 7.733196 9.167169 8.252329 48 H 2.681942 8.070492 6.731980 8.385306 6.132783 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149106 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380117 4.748300 43 H 6.824789 5.582183 6.726572 8.406954 9.393129 44 H 7.344238 8.397217 3.696230 4.729293 7.238566 45 H 8.043312 6.772255 7.496543 9.374202 11.223474 46 H 5.570012 4.956462 4.420893 6.082797 9.537920 47 H 9.782849 8.574494 8.855648 10.817118 13.327631 48 H 7.892358 7.243005 6.477594 8.146216 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715423 9.233412 2.257619 10.081300 0.000000 46 H 8.546950 8.024730 4.805788 7.450290 4.302904 47 H 13.267613 11.113164 4.708523 11.232291 2.452906 48 H 10.589114 10.151414 6.355255 8.959181 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347980774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3209 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1637 723. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003312 -0.000002378 2 9 0.000000451 -0.000002842 -0.000000820 3 9 -0.000000158 0.000000825 -0.000000216 4 8 -0.000000266 0.000001563 0.000000607 5 7 -0.000000206 -0.000001382 0.000003314 6 7 0.000000341 -0.000000033 -0.000001571 7 7 -0.000000555 -0.000000078 0.000004431 8 7 -0.000000429 -0.000001305 0.000005584 9 7 -0.000000485 0.000003487 0.000000044 10 6 -0.000000086 -0.000000027 0.000000193 11 6 0.000000211 -0.000000465 -0.000001861 12 6 -0.000000087 -0.000001315 0.000001384 13 6 -0.000000115 0.000000081 0.000000124 14 6 0.000000200 0.000001066 -0.000003122 15 6 0.000000205 -0.000001175 -0.000001713 16 6 0.000000105 -0.000001204 -0.000000637 17 6 -0.000000180 0.000001794 0.000000487 18 6 0.000000361 -0.000001084 -0.000001421 19 6 0.000000333 -0.000001001 -0.000000502 20 6 -0.000000379 0.000002045 0.000000265 21 6 0.000000223 -0.000002574 0.000004015 22 6 0.000000581 -0.000002777 -0.000002214 23 6 0.000000063 0.000000597 0.000000047 24 6 0.000000055 -0.000000103 -0.000001362 25 6 -0.000000864 0.000000351 0.000005612 26 6 0.000000269 -0.000000983 -0.000001506 27 6 -0.000000141 0.000001710 -0.000000700 28 6 0.000000167 -0.000000105 -0.000000995 29 6 -0.000000504 0.000002643 -0.000000492 30 6 -0.000000250 0.000001724 -0.000000551 31 6 0.000000021 0.000002782 -0.000000438 32 1 0.000000478 -0.000001610 -0.000002303 33 1 0.000000024 -0.000001666 0.000001545 34 1 0.000000290 -0.000002854 0.000000959 35 1 0.000000038 0.000002236 -0.000002709 36 1 0.000000164 0.000001517 -0.000003180 37 1 0.000000411 0.000000711 -0.000004457 38 1 -0.000000400 0.000001606 0.000001899 39 1 -0.000000434 0.000002927 0.000000659 40 1 0.000000378 -0.000002156 -0.000000869 41 1 -0.000000491 0.000003345 0.000000555 42 1 -0.000000004 -0.000003578 0.000003856 43 1 0.000000685 -0.000003787 -0.000002355 44 1 -0.000000868 0.000001043 0.000006641 45 1 0.000000517 -0.000002336 -0.000001924 46 1 -0.000000206 0.000002374 -0.000000578 47 1 0.000000251 -0.000000707 -0.000001346 48 1 -0.000000482 0.000004030 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000078 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 19 20 21 110 Trust test= 0.00D+00 RLast= 4.20D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00243 0.00293 0.00423 0.00537 Eigenvalues --- 0.00700 0.00962 0.01414 0.01443 0.01491 Eigenvalues --- 0.01740 0.01766 0.01953 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02135 Eigenvalues --- 0.02145 0.02151 0.02162 0.02171 0.02191 Eigenvalues --- 0.02202 0.02227 0.02236 0.02286 0.02407 Eigenvalues --- 0.02446 0.02684 0.02945 0.03751 0.04562 Eigenvalues --- 0.04770 0.04908 0.05325 0.05502 0.05565 Eigenvalues --- 0.05622 0.05823 0.05934 0.06504 0.07238 Eigenvalues --- 0.07925 0.08220 0.08300 0.09411 0.12537 Eigenvalues --- 0.13889 0.14715 0.15444 0.15991 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16013 0.16038 Eigenvalues --- 0.16052 0.16108 0.16112 0.16441 0.17137 Eigenvalues --- 0.17753 0.18772 0.19409 0.20239 0.21968 Eigenvalues --- 0.22453 0.22720 0.22994 0.23963 0.24000 Eigenvalues --- 0.24300 0.24420 0.24898 0.24926 0.24999 Eigenvalues --- 0.25115 0.25633 0.25770 0.26215 0.26515 Eigenvalues --- 0.27716 0.28413 0.28946 0.29421 0.30475 Eigenvalues --- 0.31122 0.32103 0.33083 0.34393 0.34436 Eigenvalues --- 0.34557 0.34676 0.34748 0.34851 0.35152 Eigenvalues --- 0.35327 0.35435 0.35466 0.35541 0.35629 Eigenvalues --- 0.35665 0.35691 0.35865 0.36006 0.36184 Eigenvalues --- 0.36271 0.40790 0.41120 0.41405 0.41757 Eigenvalues --- 0.42195 0.42803 0.43972 0.44268 0.45331 Eigenvalues --- 0.45678 0.46288 0.46327 0.46918 0.47140 Eigenvalues --- 0.47211 0.48186 0.48505 0.49516 0.50722 Eigenvalues --- 0.51303 0.52997 0.53714 0.55634 0.59767 Eigenvalues --- 0.61896 0.63576 1.25643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.63656834D-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: 0.17070 0.82930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 0.00000 -0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 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0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21038 -0.00000 -0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 -0.00000 2.08419 A62 2.13032 0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12477 -0.00000 -0.00000 0.00000 0.00000 2.12477 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A65 2.06935 0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 -0.00000 0.00000 -0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.702441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779805 2.571936 2 9 0 -3.577693 -1.139205 1.743116 3 9 0 -7.049519 -1.127860 -1.420458 4 8 0 -0.882469 0.274158 -1.279911 5 7 0 -2.122121 2.064592 0.712160 6 7 0 1.551499 -1.020741 0.240377 7 7 0 -1.799241 2.770887 -0.407751 8 7 0 -3.447463 3.818507 0.734392 9 7 0 8.667862 0.997773 -1.656623 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893207 -1.575613 0.259523 12 6 0 -1.443058 0.809676 1.014516 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817700 -2.546688 -0.933201 15 6 0 0.479824 -1.401657 0.870029 16 6 0 -3.987531 -0.910854 0.464963 17 6 0 -3.547703 -0.259435 -1.777331 18 6 0 2.665980 -0.992369 1.062385 19 6 0 -5.327033 -1.140549 0.184227 20 6 0 -4.884656 -0.475834 -2.111446 21 6 0 -3.105017 2.705785 1.373423 22 6 0 2.426221 -1.373317 2.361540 23 6 0 -5.752035 -0.912988 -1.119039 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625292 3.807667 -0.347725 26 6 0 5.140661 -0.577566 1.264732 27 6 0 4.032652 -0.150455 -0.843003 28 6 0 6.350616 -0.175577 0.717259 29 6 0 5.237874 0.253503 -1.401952 30 6 0 6.408403 0.244295 -0.624109 31 6 0 7.654301 0.659650 -1.193579 32 1 0 -1.532782 -2.017346 1.027976 33 1 0 -0.384592 1.023916 1.175020 34 1 0 -1.874202 0.421609 1.936214 35 1 0 -0.168684 -2.145076 -1.712378 36 1 0 -1.810729 -2.717980 -1.355544 37 1 0 -0.414596 -3.508377 -0.604820 38 1 0 -1.072616 1.231532 -1.347333 39 1 0 -2.850942 0.073841 -2.536594 40 1 0 -6.007275 -1.482871 0.954274 41 1 0 -5.250597 -0.311713 -3.118330 42 1 0 -3.526825 2.336762 2.297456 43 1 0 3.115725 -1.435890 3.190228 44 1 0 -2.626787 4.576574 -1.107832 45 1 0 5.120124 -0.901467 2.299374 46 1 0 3.127972 -0.143606 -1.438535 47 1 0 7.252037 -0.185701 1.319897 48 1 0 5.279118 0.576762 -2.436337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154514 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820512 7 N 6.013200 4.803950 6.617494 2.799070 1.362829 8 N 7.242637 5.060967 6.487275 4.816536 2.198464 9 N 9.384216 12.887145 15.862224 9.585111 11.098332 10 C 3.910795 2.904321 5.695403 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742054 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282388 10.028648 4.436433 5.691535 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043824 3.891535 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188620 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190140 5.228122 6.633305 25 C 7.157719 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494541 6.593841 7.748182 27 C 4.999936 8.098332 11.140166 4.952737 6.723555 28 C 6.100935 10.027576 13.602952 7.517212 8.763883 29 C 6.319800 9.462838 12.364810 6.121595 7.868865 30 C 6.794755 10.355671 13.551112 7.320368 8.824337 31 C 8.222136 11.748095 14.813810 8.545905 10.059031 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336458 3.898425 7.469129 2.614710 2.077559 34 H 3.494502 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957173 6.961741 2.559143 5.235991 36 H 4.789106 3.900819 5.475182 3.133732 5.219708 37 H 3.803854 4.596843 7.096079 3.870688 5.975622 38 H 5.272829 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520259 6.183515 4.903521 2.135518 43 H 2.455652 6.854487 11.166266 6.236342 6.769728 44 H 8.089688 6.457728 7.224877 4.645755 3.142787 45 H 4.451947 8.718828 12.727474 7.086924 7.985415 46 H 4.934414 7.488662 10.224989 4.035260 6.088111 47 H 6.797116 10.879859 14.592180 8.552232 9.659606 48 H 7.142876 9.942608 12.487315 6.276467 8.179547 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689428 12.667067 0.000000 10 C 3.249779 3.008342 4.536125 10.423385 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459497 1.555469 13 C 4.698920 3.474842 4.471523 11.875761 1.542525 14 C 3.052688 5.432874 7.086059 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544670 4.370979 4.767717 12.973163 2.584762 17 C 5.536479 3.757089 4.790450 12.280683 2.561114 18 C 1.385124 6.021760 7.786288 6.883042 4.476091 19 C 6.879804 5.300480 5.331763 14.276492 3.879303 20 C 6.874015 4.792031 5.348428 13.639983 3.858983 21 C 6.070744 2.209495 1.328074 12.275959 3.633213 22 C 2.321374 6.534365 8.006423 7.792675 4.860390 23 C 7.429753 5.449903 5.579723 14.555873 4.346148 24 C 2.464449 6.721042 8.614846 5.408938 5.583195 25 C 6.411316 1.326980 1.359066 11.710852 4.165216 26 C 3.758695 7.884895 9.662432 4.843259 6.870386 27 C 2.843806 6.537175 8.613533 4.844128 5.649836 28 C 4.896248 8.738848 10.580896 3.518763 7.971275 29 C 4.232056 7.539671 9.628515 3.519036 6.942310 30 C 5.092854 8.590454 10.571594 2.595953 8.009671 31 C 6.490310 9.718245 11.702333 1.164493 9.328533 32 H 3.335615 5.005946 6.148933 10.970468 2.149314 33 H 2.966923 2.749237 4.169541 9.485031 2.168106 34 H 4.085544 3.319472 3.931722 11.152379 2.198918 35 H 2.834857 5.341111 7.231971 9.378974 2.853457 36 H 4.090497 5.570108 7.054955 11.121976 2.787628 37 H 3.281497 6.433136 8.042077 10.193269 3.518982 38 H 3.805199 1.944328 4.082391 9.748190 1.947732 39 H 5.318944 3.593342 5.007765 11.589256 2.725888 40 H 7.606463 6.136540 5.891146 15.110594 4.740157 41 H 7.619196 5.362977 5.929037 14.056132 4.728900 42 H 6.426023 3.239006 2.155235 12.889454 4.038667 43 H 3.364635 7.402656 8.758724 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860779 5.001758 45 H 4.121744 8.288083 9.906102 5.643002 7.159262 46 H 2.464423 5.816718 7.978489 5.660450 4.876562 47 H 5.861637 9.677387 11.439222 3.502120 8.946680 48 H 4.859213 7.683261 9.834411 3.502684 7.268846 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487076 5.952248 4.305148 2.232441 19 C 4.455755 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601769 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732934 8.383774 6.649091 4.749560 27 C 5.245067 5.861367 7.107404 5.410728 4.137943 28 C 7.392063 7.861326 9.489638 7.728579 5.999401 29 C 6.610319 7.126254 8.378304 6.688106 5.526346 30 C 7.576700 8.040534 9.494646 7.752528 6.331639 31 C 8.953647 9.362698 10.795379 9.062185 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835015 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.528000 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385579 6.903204 8.649383 6.958020 4.881147 46 H 4.593901 5.274516 6.268399 4.647418 3.731602 47 H 8.330742 8.757209 10.470489 8.704675 6.895201 48 H 7.070925 7.559780 8.627078 7.013312 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349224 6.861304 4.598459 5.043226 22 C 6.704259 7.352467 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851902 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281917 5.662793 5.154010 26 C 9.169220 9.211027 2.517350 10.538361 10.579031 27 C 8.161637 7.638497 2.491409 9.467797 9.012946 28 C 10.367332 10.208170 3.789829 11.729568 11.589782 29 C 9.484155 8.808540 3.773565 10.773885 10.173540 30 C 10.516458 10.035323 4.287112 11.844477 11.413323 31 C 11.863789 11.254793 5.718557 13.177787 12.623677 32 H 2.750836 3.875553 4.322194 3.984598 4.844305 33 H 4.150745 4.513163 3.658426 5.485827 5.770675 34 H 2.899344 4.129751 4.834890 4.175145 5.123649 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039643 5.372619 4.150130 3.879128 37 H 4.545044 4.663344 4.312750 5.510104 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138581 4.449514 5.403038 43 H 7.626203 8.394163 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983505 6.453389 5.624237 45 H 9.290561 9.600154 2.749768 10.661805 10.942217 46 H 7.405562 6.685270 2.681126 8.666854 8.047695 47 H 11.295337 11.235331 4.663577 12.666273 12.615768 48 H 9.823508 8.890798 4.640229 11.059247 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714545 7.954380 0.000000 26 C 8.876002 3.033873 11.155522 1.407326 9.063129 27 C 8.001061 3.787493 9.818235 1.406719 7.761460 28 C 9.906654 4.420307 12.263357 2.432158 9.877619 29 C 9.127991 4.971499 11.055262 2.432744 8.693265 30 C 10.027673 5.233406 12.225404 2.812985 9.715022 31 C 11.248959 6.641132 13.498465 4.244445 10.784039 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880106 6.150101 4.678638 3.884426 34 H 2.655014 4.679349 5.114030 6.091560 4.152819 35 H 6.455624 4.891416 5.748382 4.940921 6.582732 36 H 6.208032 5.794530 4.341408 6.430615 6.653066 37 H 7.054617 4.629041 5.957241 5.383773 7.647077 38 H 3.702241 5.725630 5.152480 5.656115 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333996 40 H 5.113084 8.550805 2.165304 10.020294 6.412707 41 H 5.821052 9.491549 2.147122 9.899201 5.615850 42 H 1.080712 7.014809 5.213911 8.232108 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542285 6.316849 8.513518 1.081194 45 H 9.028986 2.735620 11.396908 2.167918 9.443228 46 H 7.407853 4.055269 8.918999 2.150473 7.064168 47 H 10.753238 5.077790 13.250782 3.414148 10.783765 48 H 9.452022 5.912820 11.208967 3.415002 8.790946 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543413 8.420619 33 H 5.753365 4.996360 6.856483 6.232692 7.070322 34 H 7.117411 6.553032 8.336073 7.858323 8.671115 35 H 6.285651 4.731337 7.230721 5.922872 7.081772 36 H 7.731043 6.403123 8.795901 7.649488 8.767223 37 H 6.553301 5.577668 7.656601 6.836488 7.786927 38 H 6.978576 5.313003 7.832424 6.386063 7.580457 39 H 8.873563 7.092420 9.763116 8.169984 9.456327 40 H 11.188943 10.286189 12.429106 11.619818 12.634218 41 H 11.280963 9.559384 12.219591 10.642999 11.935768 42 H 9.202453 8.555374 10.313715 9.738867 10.565165 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619119 8.170867 10.320255 8.979328 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388489 3.254111 0.000000 34 H 10.032180 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549365 1.775348 37 H 9.100889 2.477809 4.869334 4.902254 1.773625 38 H 8.746985 4.050810 2.622736 3.475658 3.514518 39 H 10.606931 4.337830 4.556490 4.591402 3.577350 40 H 13.994368 4.506904 6.160136 4.655485 6.452806 41 H 13.083753 5.824361 6.625312 6.122599 5.582451 42 H 11.832903 4.954397 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470121 5.943554 44 H 11.002291 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864605 5.939122 7.127623 6.753681 46 H 4.603572 5.596178 4.531212 6.060540 3.866369 47 H 2.682162 8.978485 7.733192 9.167165 8.252329 48 H 2.681942 8.070492 6.731973 8.385300 6.132786 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946893 6.149107 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582182 6.726574 8.406955 9.393127 44 H 7.344237 8.397216 3.696229 4.729293 7.238567 45 H 8.043312 6.772255 7.496544 9.374204 11.223473 46 H 5.570014 4.956466 4.420889 6.082798 9.537919 47 H 9.782850 8.574496 8.855648 10.817119 13.327629 48 H 7.892361 7.243010 6.477590 8.146217 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715424 9.233410 2.257619 10.081300 0.000000 46 H 8.546952 8.024723 4.805788 7.450282 4.302904 47 H 13.267614 11.113159 4.708523 11.232288 2.452906 48 H 10.589116 10.151405 6.355255 8.959171 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348783447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3191 624. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000710 -0.000003313 -0.000002373 2 9 0.000000455 -0.000002863 -0.000000785 3 9 -0.000000107 0.000000818 -0.000000217 4 8 -0.000000255 0.000001556 0.000000622 5 7 -0.000000202 -0.000001317 0.000003234 6 7 0.000000251 -0.000000098 -0.000001541 7 7 -0.000000481 0.000000120 0.000004260 8 7 -0.000000430 -0.000001430 0.000005645 9 7 -0.000000404 0.000003463 -0.000000012 10 6 -0.000000041 -0.000000038 0.000000131 11 6 0.000000259 -0.000000495 -0.000001833 12 6 -0.000000028 -0.000001443 0.000001406 13 6 -0.000000051 0.000000134 0.000000076 14 6 0.000000207 0.000001088 -0.000003121 15 6 0.000000278 -0.000001122 -0.000001751 16 6 0.000000133 -0.000001207 -0.000000530 17 6 -0.000000234 0.000001816 0.000000415 18 6 0.000000333 -0.000001054 -0.000001530 19 6 0.000000256 -0.000001038 -0.000000517 20 6 -0.000000344 0.000002054 0.000000289 21 6 -0.000000018 -0.000002433 0.000004141 22 6 0.000000574 -0.000002774 -0.000002154 23 6 0.000000005 0.000000608 -0.000000033 24 6 0.000000089 -0.000000088 -0.000001335 25 6 -0.000000768 0.000000198 0.000005646 26 6 0.000000319 -0.000000926 -0.000001485 27 6 -0.000000110 0.000001703 -0.000000769 28 6 0.000000156 -0.000000016 -0.000001188 29 6 -0.000000300 0.000002603 -0.000000393 30 6 -0.000000130 0.000001760 -0.000000618 31 6 -0.000000360 0.000002688 -0.000000250 32 1 0.000000469 -0.000001614 -0.000002293 33 1 0.000000031 -0.000001653 0.000001546 34 1 0.000000263 -0.000002866 0.000000982 35 1 0.000000025 0.000002233 -0.000002698 36 1 0.000000162 0.000001513 -0.000003182 37 1 0.000000409 0.000000717 -0.000004460 38 1 -0.000000419 0.000001614 0.000001928 39 1 -0.000000437 0.000002933 0.000000677 40 1 0.000000375 -0.000002169 -0.000000859 41 1 -0.000000484 0.000003346 0.000000572 42 1 0.000000002 -0.000003588 0.000003840 43 1 0.000000720 -0.000003788 -0.000002319 44 1 -0.000000866 0.000001044 0.000006645 45 1 0.000000497 -0.000002318 -0.000001906 46 1 -0.000000225 0.000002351 -0.000000583 47 1 0.000000221 -0.000000700 -0.000001329 48 1 -0.000000506 0.000003990 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000025 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 19 20 21 111 DE= -4.91D-11 DEPred=-3.70D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 6.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00241 0.00301 0.00338 0.00518 Eigenvalues --- 0.00700 0.00962 0.01398 0.01439 0.01477 Eigenvalues --- 0.01742 0.01761 0.01963 0.02007 0.02027 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02134 Eigenvalues --- 0.02144 0.02155 0.02162 0.02170 0.02192 Eigenvalues --- 0.02201 0.02228 0.02237 0.02286 0.02405 Eigenvalues --- 0.02446 0.02674 0.02936 0.03752 0.04749 Eigenvalues --- 0.04802 0.04928 0.05355 0.05503 0.05610 Eigenvalues --- 0.05623 0.05825 0.05886 0.06506 0.07246 Eigenvalues --- 0.07936 0.08234 0.08297 0.09413 0.12467 Eigenvalues --- 0.14055 0.14778 0.15608 0.15989 0.16001 Eigenvalues --- 0.16003 0.16005 0.16009 0.16013 0.16037 Eigenvalues --- 0.16057 0.16109 0.16113 0.16465 0.17151 Eigenvalues --- 0.17737 0.18792 0.19502 0.20270 0.21990 Eigenvalues --- 0.22447 0.22743 0.23037 0.23980 0.24029 Eigenvalues --- 0.24285 0.24432 0.24898 0.24972 0.25025 Eigenvalues --- 0.25118 0.25632 0.25779 0.26238 0.26533 Eigenvalues --- 0.27736 0.28434 0.29038 0.29402 0.30637 Eigenvalues --- 0.31502 0.32158 0.33135 0.34393 0.34436 Eigenvalues --- 0.34558 0.34676 0.34760 0.34863 0.35157 Eigenvalues --- 0.35383 0.35435 0.35470 0.35542 0.35631 Eigenvalues --- 0.35665 0.35701 0.35865 0.36044 0.36190 Eigenvalues --- 0.36277 0.40849 0.41271 0.41357 0.41846 Eigenvalues --- 0.42263 0.42842 0.43960 0.44385 0.45307 Eigenvalues --- 0.45668 0.46289 0.46334 0.46933 0.47146 Eigenvalues --- 0.47205 0.48223 0.48543 0.49548 0.50869 Eigenvalues --- 0.51315 0.53039 0.53729 0.55608 0.59793 Eigenvalues --- 0.61888 0.63605 1.25735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.90762051D-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: 0.90409 0.09591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 -0.00000 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0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.863246D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779800 2.571938 2 9 0 -3.577694 -1.139207 1.743114 3 9 0 -7.049517 -1.127863 -1.420463 4 8 0 -0.882469 0.274161 -1.279908 5 7 0 -2.122124 2.064592 0.712162 6 7 0 1.551500 -1.020740 0.240378 7 7 0 -1.799243 2.770889 -0.407746 8 7 0 -3.447469 3.818506 0.734393 9 7 0 8.667864 0.997765 -1.656627 10 6 0 -1.573647 -0.217557 -0.146180 11 6 0 -0.893207 -1.575611 0.259524 12 6 0 -1.443061 0.809677 1.014519 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546685 -0.933200 15 6 0 0.479824 -1.401654 0.870031 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547702 -0.259433 -1.777332 18 6 0 2.665980 -0.992367 1.062386 19 6 0 -5.327032 -1.140552 0.184223 20 6 0 -4.884654 -0.475834 -2.111448 21 6 0 -3.105023 2.705784 1.373424 22 6 0 2.426222 -1.373312 2.361541 23 6 0 -5.752033 -0.912990 -1.119043 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625296 3.807668 -0.347722 26 6 0 5.140662 -0.577566 1.264731 27 6 0 4.032653 -0.150457 -0.843004 28 6 0 6.350618 -0.175580 0.717257 29 6 0 5.237875 0.253499 -1.401954 30 6 0 6.408404 0.244291 -0.624111 31 6 0 7.654302 0.659644 -1.193582 32 1 0 -1.532781 -2.017345 1.027977 33 1 0 -0.384595 1.023918 1.175024 34 1 0 -1.874206 0.421609 1.936216 35 1 0 -0.168683 -2.145073 -1.712377 36 1 0 -1.810728 -2.717978 -1.355543 37 1 0 -0.414594 -3.508375 -0.604819 38 1 0 -1.072616 1.231536 -1.347330 39 1 0 -2.850940 0.073843 -2.536593 40 1 0 -6.007275 -1.482875 0.954269 41 1 0 -5.250593 -0.311713 -3.118333 42 1 0 -3.526832 2.336759 2.297456 43 1 0 3.115726 -1.435884 3.190229 44 1 0 -2.626790 4.576575 -1.107828 45 1 0 5.120125 -0.901466 2.299373 46 1 0 3.127973 -0.143607 -1.438535 47 1 0 7.252039 -0.185704 1.319895 48 1 0 5.279119 0.576757 -2.436339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154512 3.666862 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013197 4.803951 6.617495 2.799070 1.362829 8 N 7.242635 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862224 9.585112 11.098339 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980883 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094048 6.409839 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043823 3.891535 6.169415 4.229977 1.347027 22 C 1.723894 6.040221 10.205559 5.188618 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039400 24 C 3.997950 7.662026 11.190140 5.228121 6.633309 25 C 7.157717 5.454377 6.714460 4.048714 2.101155 26 C 4.723088 8.749516 12.494541 6.593840 7.748186 27 C 4.999936 8.098334 11.140165 4.952737 6.723560 28 C 6.100935 10.027579 13.602951 7.517212 8.763889 29 C 6.319800 9.462840 12.364809 6.121595 7.868871 30 C 6.794755 10.355674 13.551112 7.320368 8.824344 31 C 8.222136 11.748098 14.813809 8.545906 10.059039 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336456 3.898425 7.469130 2.614710 2.077559 34 H 3.494502 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957171 6.961739 2.559143 5.235992 36 H 4.789107 3.900816 5.475179 3.133733 5.219708 37 H 3.803856 4.596842 7.096077 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520259 6.183513 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236340 6.769728 44 H 8.089685 6.457728 7.224879 4.645754 3.142787 45 H 4.451947 8.718830 12.727475 7.086924 7.985419 46 H 4.934414 7.488664 10.224988 4.035261 6.088116 47 H 6.797116 10.879862 14.592180 8.552232 9.659612 48 H 7.142876 9.942610 12.487313 6.276468 8.179554 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689434 12.667078 0.000000 10 C 3.249780 3.008342 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448684 3.626179 10.459503 1.555469 13 C 4.698921 3.474843 4.471522 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370980 4.767716 12.973165 2.584762 17 C 5.536479 3.757090 4.790449 12.280683 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300481 5.331763 14.276493 3.879303 20 C 6.874015 4.792032 5.348427 13.639982 3.858983 21 C 6.070747 2.209495 1.328074 12.275969 3.633212 22 C 2.321374 6.534364 8.006424 7.792675 4.860389 23 C 7.429753 5.449904 5.579722 14.555872 4.346148 24 C 2.464449 6.721044 8.614851 5.408938 5.583196 25 C 6.411318 1.326980 1.359066 11.710860 4.165216 26 C 3.758695 7.884898 9.662437 4.843259 6.870387 27 C 2.843805 6.537180 8.613540 4.844128 5.649837 28 C 4.896247 8.738852 10.580903 3.518763 7.971276 29 C 4.232056 7.539677 9.628523 3.519036 6.942311 30 C 5.092854 8.590459 10.571602 2.595953 8.009673 31 C 6.490310 9.718251 11.702342 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749236 4.169541 9.485039 2.168106 34 H 4.085547 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054954 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193264 3.518982 38 H 3.805199 1.944328 4.082390 9.748193 1.947732 39 H 5.318943 3.593342 5.007763 11.589255 2.725888 40 H 7.606464 6.136541 5.891146 15.110595 4.740157 41 H 7.619195 5.362978 5.929036 14.056130 4.728900 42 H 6.426027 3.239005 2.155235 12.889465 4.038666 43 H 3.364635 7.402654 8.758725 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860787 5.001758 45 H 4.121744 8.288084 9.906107 5.643002 7.159263 46 H 2.464423 5.816723 7.978495 5.660450 4.876564 47 H 5.861637 9.677390 11.439229 3.502120 8.946682 48 H 4.859213 7.683268 9.834419 3.502684 7.268848 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424706 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175823 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201072 6.559821 24 C 4.962668 5.601773 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197911 6.732938 8.383775 6.649089 4.749560 27 C 5.245067 5.861372 7.107405 5.410726 4.137943 28 C 7.392063 7.861330 9.489639 7.728577 5.999401 29 C 6.610319 7.126259 8.378305 6.688104 5.526346 30 C 7.576700 8.040539 9.494647 7.752525 6.331639 31 C 8.953647 9.362704 10.795380 9.062182 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265762 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975232 6.451711 5.662736 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385579 6.903207 8.649384 6.958019 4.881147 46 H 4.593901 5.274521 6.268400 4.647416 3.731602 47 H 8.330742 8.757214 10.470490 8.704673 6.895201 48 H 7.070924 7.559786 8.627078 7.013309 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680777 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349222 6.861307 4.598458 5.043224 22 C 6.704261 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662793 5.154010 26 C 9.169221 9.211027 2.517350 10.538362 10.579030 27 C 8.161638 7.638496 2.491409 9.467798 9.012945 28 C 10.367333 10.208170 3.789829 11.729570 11.589782 29 C 9.484156 8.808540 3.773565 10.773885 10.173539 30 C 10.516459 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254793 5.718557 13.177788 12.623676 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770675 34 H 2.899344 4.129751 4.834894 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372618 4.150127 3.879126 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687788 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831620 7.138586 4.449513 5.403036 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868320 4.968228 7.983506 6.453390 5.624237 45 H 9.290563 9.600154 2.749768 10.661806 10.942217 46 H 7.405563 6.685269 2.681126 8.666854 8.047693 47 H 11.295339 11.235330 4.663577 12.666275 12.615768 48 H 9.823509 8.890797 4.640229 11.059247 10.223296 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838266 2.544370 9.852542 0.000000 25 C 2.099198 7.726609 5.714546 7.954384 0.000000 26 C 8.876008 3.033873 11.155523 1.407326 9.063133 27 C 8.001067 3.787493 9.818235 1.406719 7.761465 28 C 9.906661 4.420307 12.263357 2.432158 9.877624 29 C 9.127999 4.971499 11.055262 2.432744 8.693272 30 C 10.027681 5.233406 12.225403 2.812985 9.715029 31 C 11.248968 6.641132 13.498465 4.244445 10.784047 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678643 3.884426 34 H 2.655014 4.679351 5.114030 6.091565 4.152819 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341405 6.430613 6.653066 37 H 7.054616 4.629041 5.957239 5.383771 7.647077 38 H 3.702240 5.725628 5.152480 5.656116 3.169620 39 H 4.720159 7.344006 3.376333 7.484913 4.333996 40 H 5.113084 8.550807 2.165304 10.020295 6.412708 41 H 5.821051 9.491549 2.147123 9.899200 5.615850 42 H 1.080712 7.014812 5.213910 8.232114 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316850 8.513520 1.081194 45 H 9.028992 2.735620 11.396908 2.167918 9.443230 46 H 7.407859 4.055269 8.918998 2.150473 7.064173 47 H 10.753245 5.077790 13.250783 3.414148 10.783770 48 H 9.452030 5.912820 11.208966 3.415002 8.790954 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753370 4.996366 6.856489 6.232699 7.070329 34 H 7.117416 6.553038 8.336079 7.858329 8.671121 35 H 6.285650 4.731335 7.230719 5.922869 7.081770 36 H 7.731042 6.403121 8.795899 7.649486 8.767221 37 H 6.553298 5.577665 7.656598 6.836485 7.786923 38 H 6.978577 5.313005 7.832425 6.386066 7.580459 39 H 8.873562 7.092419 9.763115 8.169983 9.456326 40 H 11.188944 10.286189 12.429107 11.619819 12.634219 41 H 11.280962 9.559382 12.219590 10.642997 11.935766 42 H 9.202460 8.555381 10.313724 9.738876 10.565174 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619123 8.170871 10.320259 8.979335 10.031819 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254110 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902255 1.773625 38 H 8.746988 4.050810 2.622737 3.475658 3.514519 39 H 10.606930 4.337831 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655486 6.452803 41 H 13.083751 5.824362 6.625312 6.122599 5.582449 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470123 5.943554 44 H 11.002298 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939125 7.127628 6.753680 46 H 4.603572 5.596178 4.531218 6.060545 3.866367 47 H 2.682162 8.978485 7.733198 9.167171 8.252328 48 H 2.681942 8.070491 6.731980 8.385306 6.132783 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743397 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957009 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468368 7.230133 4.530912 5.380116 4.748300 43 H 6.824789 5.582183 6.726572 8.406954 9.393129 44 H 7.344238 8.397216 3.696229 4.729292 7.238568 45 H 8.043311 6.772253 7.496544 9.374203 11.223475 46 H 5.570012 4.956463 4.420891 6.082797 9.537919 47 H 9.782848 8.574492 8.855650 10.817118 13.327631 48 H 7.892359 7.243005 6.477593 8.146216 11.963319 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715423 9.233416 2.257619 10.081302 0.000000 46 H 8.546950 8.024729 4.805787 7.450287 4.302904 47 H 13.267613 11.113168 4.708523 11.232292 2.452906 48 H 10.589114 10.151414 6.355255 8.959178 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347959596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1745. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000743 -0.000003318 -0.000002385 2 9 0.000000458 -0.000002852 -0.000000793 3 9 -0.000000131 0.000000828 -0.000000210 4 8 -0.000000274 0.000001543 0.000000599 5 7 -0.000000294 -0.000001244 0.000003271 6 7 0.000000217 -0.000000066 -0.000001582 7 7 -0.000000455 0.000000017 0.000004186 8 7 -0.000000422 -0.000001444 0.000005727 9 7 -0.000000342 0.000003523 -0.000000028 10 6 -0.000000034 -0.000000050 0.000000142 11 6 0.000000226 -0.000000469 -0.000001842 12 6 -0.000000037 -0.000001429 0.000001408 13 6 -0.000000059 0.000000125 0.000000078 14 6 0.000000211 0.000001078 -0.000003132 15 6 0.000000269 -0.000001147 -0.000001742 16 6 0.000000163 -0.000001212 -0.000000527 17 6 -0.000000206 0.000001805 0.000000422 18 6 0.000000343 -0.000001060 -0.000001475 19 6 0.000000252 -0.000001027 -0.000000491 20 6 -0.000000341 0.000002056 0.000000264 21 6 0.000000039 -0.000002468 0.000004175 22 6 0.000000545 -0.000002810 -0.000002126 23 6 -0.000000009 0.000000606 -0.000000034 24 6 0.000000112 -0.000000095 -0.000001334 25 6 -0.000000782 0.000000227 0.000005638 26 6 0.000000367 -0.000000933 -0.000001480 27 6 -0.000000076 0.000001724 -0.000000820 28 6 0.000000168 0.000000032 -0.000001329 29 6 -0.000000139 0.000002620 -0.000000316 30 6 -0.000000053 0.000001800 -0.000000672 31 6 -0.000000669 0.000002557 -0.000000117 32 1 0.000000467 -0.000001610 -0.000002298 33 1 0.000000033 -0.000001651 0.000001547 34 1 0.000000273 -0.000002869 0.000000976 35 1 0.000000026 0.000002232 -0.000002695 36 1 0.000000170 0.000001516 -0.000003175 37 1 0.000000407 0.000000723 -0.000004457 38 1 -0.000000407 0.000001610 0.000001931 39 1 -0.000000439 0.000002923 0.000000676 40 1 0.000000370 -0.000002162 -0.000000856 41 1 -0.000000488 0.000003344 0.000000569 42 1 0.000000020 -0.000003559 0.000003802 43 1 0.000000718 -0.000003789 -0.000002323 44 1 -0.000000863 0.000001060 0.000006614 45 1 0.000000498 -0.000002319 -0.000001911 46 1 -0.000000244 0.000002349 -0.000000586 47 1 0.000000198 -0.000000701 -0.000001325 48 1 -0.000000524 0.000003989 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000046 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 19 20 21 112 Trust test= 0.00D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00243 0.00302 0.00400 0.00531 Eigenvalues --- 0.00701 0.00962 0.01413 0.01434 0.01481 Eigenvalues --- 0.01748 0.01768 0.01957 0.02006 0.02026 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02134 Eigenvalues --- 0.02145 0.02153 0.02162 0.02170 0.02191 Eigenvalues --- 0.02202 0.02228 0.02236 0.02286 0.02407 Eigenvalues --- 0.02447 0.02691 0.02940 0.03752 0.04704 Eigenvalues --- 0.04791 0.04935 0.05345 0.05504 0.05586 Eigenvalues --- 0.05623 0.05830 0.05906 0.06506 0.07238 Eigenvalues --- 0.07944 0.08233 0.08286 0.09413 0.12585 Eigenvalues --- 0.13966 0.14822 0.15566 0.15992 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16013 0.16036 Eigenvalues --- 0.16054 0.16112 0.16113 0.16429 0.17126 Eigenvalues --- 0.17762 0.18813 0.19519 0.20256 0.21980 Eigenvalues --- 0.22455 0.22728 0.23067 0.23970 0.24037 Eigenvalues --- 0.24311 0.24444 0.24899 0.24946 0.25014 Eigenvalues --- 0.25118 0.25631 0.25772 0.26236 0.26534 Eigenvalues --- 0.27748 0.28418 0.29014 0.29416 0.30588 Eigenvalues --- 0.31285 0.32180 0.33105 0.34404 0.34444 Eigenvalues --- 0.34558 0.34671 0.34757 0.34856 0.35160 Eigenvalues --- 0.35347 0.35434 0.35473 0.35542 0.35628 Eigenvalues --- 0.35657 0.35695 0.35851 0.36017 0.36186 Eigenvalues --- 0.36273 0.40799 0.41223 0.41384 0.41896 Eigenvalues --- 0.42324 0.42832 0.43980 0.44246 0.45257 Eigenvalues --- 0.45657 0.46290 0.46385 0.46898 0.47153 Eigenvalues --- 0.47214 0.48250 0.48499 0.49551 0.50905 Eigenvalues --- 0.51334 0.52983 0.53738 0.55615 0.59839 Eigenvalues --- 0.61858 0.63631 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.06314451D-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= 4.99050322D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88915 0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A63 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A77 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A81 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 0.00000 0.00000 0.00000 0.00000 -2.79926 D6 -0.72172 -0.00000 0.00000 0.00000 0.00000 -0.72172 D7 1.40255 0.00000 0.00000 0.00000 0.00000 1.40255 D8 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D9 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98755 0.00000 0.00000 0.00000 0.00000 -0.98755 D11 1.10363 0.00000 0.00000 0.00000 0.00000 1.10363 D12 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D13 2.13350 0.00000 0.00000 0.00001 0.00001 2.13351 D14 -2.05850 0.00000 0.00000 0.00001 0.00001 -2.05850 D15 -0.00296 0.00000 0.00000 0.00001 0.00001 -0.00295 D16 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D17 -3.13812 0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D19 0.02224 -0.00000 0.00000 -0.00000 -0.00000 0.02224 D20 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 -0.00000 -0.00000 -3.11144 D22 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D26 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92762 0.00000 0.00000 0.00001 0.00001 -0.92760 D31 1.24895 0.00000 0.00000 0.00001 0.00001 1.24896 D32 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98725 D33 -2.99528 0.00000 0.00000 0.00001 0.00001 -2.99527 D34 -0.81872 0.00000 0.00000 0.00001 0.00001 -0.81871 D35 1.22826 0.00000 0.00000 0.00001 0.00001 1.22827 D36 1.16667 0.00000 0.00000 0.00001 0.00001 1.16668 D37 -2.93996 0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89297 0.00000 0.00000 0.00001 0.00001 -0.89296 D39 1.14740 -0.00000 0.00000 -0.00000 -0.00000 1.14740 D40 -0.93904 0.00000 0.00000 -0.00000 -0.00000 -0.93904 D41 -3.03922 0.00000 0.00000 0.00000 0.00000 -3.03922 D42 -3.08887 -0.00000 0.00000 0.00000 0.00000 -3.08887 D43 1.10788 -0.00000 0.00000 0.00000 0.00000 1.10788 D44 -0.99231 -0.00000 0.00000 0.00000 0.00000 -0.99231 D45 -0.97829 -0.00000 0.00000 -0.00000 -0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 -0.00000 -0.00000 -3.06473 D47 1.11827 0.00000 0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 0.00000 0.00000 0.00000 -3.10261 D49 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D50 1.12337 0.00000 0.00000 0.00000 0.00000 1.12338 D51 -2.01385 0.00000 0.00000 0.00000 0.00000 -2.01385 D52 -0.99257 0.00000 0.00000 0.00000 0.00000 -0.99256 D53 2.15339 0.00000 0.00000 0.00000 0.00000 2.15340 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97683 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08207 0.00000 0.00000 0.00000 0.00000 -1.08207 D58 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D59 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D60 -3.12117 0.00000 0.00000 0.00000 0.00000 -3.12117 D61 1.05671 0.00000 0.00000 0.00000 0.00000 1.05672 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96117 0.00000 0.00000 0.00002 0.00002 1.96118 D64 -1.22126 0.00000 0.00000 0.00002 0.00002 -1.22124 D65 -2.13085 0.00000 0.00000 0.00002 0.00002 -2.13083 D66 0.96991 0.00000 0.00000 0.00002 0.00002 0.96993 D67 -0.07569 0.00000 0.00000 0.00002 0.00002 -0.07567 D68 3.02507 0.00000 0.00000 0.00002 0.00002 3.02509 D69 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D87 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D89 -3.09234 -0.00000 0.00000 0.00002 0.00002 -3.09231 D90 0.04978 0.00000 0.00000 0.00002 0.00002 0.04981 D91 0.05062 0.00000 0.00000 0.00003 0.00003 0.05065 D92 -3.09044 0.00000 0.00000 0.00003 0.00003 -3.09041 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D104 -3.13612 -0.00000 0.00000 0.00000 0.00000 -3.13611 D105 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13693 D112 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000037 0.000004 NO Predicted change in Energy=-9.103629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764198 -1.779841 2.571928 2 9 0 -3.577684 -1.139185 1.743128 3 9 0 -7.049534 -1.127843 -1.420420 4 8 0 -0.882473 0.274132 -1.279932 5 7 0 -2.122097 2.064590 0.712135 6 7 0 1.551494 -1.020750 0.240377 7 7 0 -1.799222 2.770872 -0.407785 8 7 0 -3.447420 3.818520 0.734367 9 7 0 8.667844 0.997840 -1.656591 10 6 0 -1.573645 -0.217571 -0.146193 11 6 0 -0.893212 -1.575627 0.259517 12 6 0 -1.443040 0.809672 1.014495 13 6 0 -3.058497 -0.466922 -0.481487 14 6 0 -0.817708 -2.546707 -0.933203 15 6 0 0.479819 -1.401676 0.870025 16 6 0 -3.987530 -0.910843 0.464976 17 6 0 -3.547714 -0.259449 -1.777328 18 6 0 2.665974 -0.992385 1.062385 19 6 0 -5.327035 -1.140530 0.184252 20 6 0 -4.884670 -0.475842 -2.111431 21 6 0 -3.104978 2.705799 1.373403 22 6 0 2.426217 -1.373347 2.361535 23 6 0 -5.752045 -0.912979 -1.119013 24 6 0 3.961024 -0.571661 0.497269 25 6 0 -2.625262 3.807662 -0.347760 26 6 0 5.140658 -0.577599 1.264729 27 6 0 4.032637 -0.150411 -0.842984 28 6 0 6.350611 -0.175593 0.717262 29 6 0 5.237856 0.253565 -1.401926 30 6 0 6.408390 0.244327 -0.624090 31 6 0 7.654284 0.659701 -1.193553 32 1 0 -1.532789 -2.017354 1.027972 33 1 0 -0.384572 1.023906 1.174990 34 1 0 -1.874180 0.421615 1.936200 35 1 0 -0.168688 -2.145102 -1.712380 36 1 0 -1.810738 -2.717995 -1.355547 37 1 0 -0.414610 -3.508397 -0.604817 38 1 0 -1.072613 1.231507 -1.347359 39 1 0 -2.850955 0.073814 -2.536598 40 1 0 -6.007275 -1.482839 0.954307 41 1 0 -5.250617 -0.311728 -3.118314 42 1 0 -3.526780 2.336789 2.297445 43 1 0 3.115720 -1.435926 3.190223 44 1 0 -2.626757 4.576561 -1.107874 45 1 0 5.120128 -0.901539 2.299359 46 1 0 3.127953 -0.143537 -1.438509 47 1 0 7.252036 -0.185741 1.319894 48 1 0 5.279094 0.576861 -2.436300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466462 0.000000 3 F 8.798769 4.697010 0.000000 4 O 4.665528 4.289582 6.325971 0.000000 5 N 5.154530 3.666859 6.246523 2.951396 0.000000 6 N 2.575303 5.346097 8.760559 3.148373 4.820492 7 N 6.013219 4.803946 6.617491 2.799068 1.362829 8 N 7.242651 5.060968 6.487282 4.816538 2.198464 9 N 9.384215 12.887122 15.862227 9.585102 11.098271 10 C 3.910803 2.904321 5.695403 1.415928 2.499157 11 C 2.852359 3.098059 6.397108 2.406580 3.868617 12 C 3.742068 2.980881 6.412140 2.421867 1.458546 13 C 5.065580 2.381261 4.152925 2.433465 2.951293 14 C 3.921282 4.094060 6.409852 2.842806 5.066815 15 C 1.766452 4.158671 7.874787 3.047373 4.337037 16 C 5.270040 1.361538 3.602454 3.753698 3.520530 17 C 6.310325 3.628835 3.625498 2.763262 3.692014 18 C 2.552559 6.282374 10.028647 4.436439 5.691519 19 C 6.573647 2.343145 2.354173 4.888684 4.563232 20 C 7.452783 4.123816 2.364156 4.155891 4.696608 21 C 6.043836 3.891536 6.169423 4.229979 1.347027 22 C 1.723894 6.040206 10.205553 5.188632 5.935242 23 C 7.538960 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662007 11.190140 5.228123 6.633275 25 C 7.157737 5.454375 6.714461 4.048715 2.101155 26 C 4.723088 8.749499 12.494542 6.593850 7.748170 27 C 4.999936 8.098310 11.140167 4.952723 6.723494 28 C 6.100935 10.027559 13.602953 7.517217 8.763859 29 C 6.319800 9.462815 12.364812 6.121580 7.868797 30 C 6.794755 10.355650 13.551114 7.320362 8.824288 31 C 8.222135 11.748072 14.813813 8.545897 10.058975 32 H 2.777834 2.337568 6.100846 3.316661 4.136339 33 H 3.336481 3.898423 7.469129 2.614710 2.077559 34 H 3.494510 2.318469 6.360189 3.368789 2.063774 35 H 4.399885 4.957182 6.961759 2.559138 5.235989 36 H 4.789100 3.900836 5.475196 3.133722 5.219709 37 H 3.803840 4.596852 7.096087 3.870684 5.975622 38 H 5.272846 4.631055 6.426154 0.978400 2.457022 39 H 6.527052 4.507278 4.507537 2.343984 3.879264 40 H 6.968339 2.577450 2.617566 5.860236 5.266642 41 H 8.409055 5.207399 2.604801 4.775307 5.486972 42 H 5.952686 3.520263 6.183525 4.903523 2.135518 43 H 2.455652 6.854473 11.166259 6.236356 6.769731 44 H 8.089707 6.457726 7.224878 4.645754 3.142787 45 H 4.451947 8.718819 12.727475 7.086942 7.985425 46 H 4.934413 7.488637 10.224990 4.035234 6.088030 47 H 6.797116 10.879844 14.592182 8.552241 9.659592 48 H 7.142876 9.942582 12.487317 6.276443 8.179462 6 7 8 9 10 6 N 0.000000 7 N 5.101354 0.000000 8 N 6.975077 2.262440 0.000000 9 N 7.636467 10.689370 12.666986 0.000000 10 C 3.249773 3.008340 4.536127 10.423368 0.000000 11 C 2.506959 4.489788 5.987176 10.085038 1.572229 12 C 3.594014 2.448684 3.626179 10.459450 1.555469 13 C 4.698918 3.474840 4.471529 11.875751 1.542525 14 C 3.052696 5.432870 7.086062 10.151985 2.572100 15 C 1.300018 4.923107 6.533915 8.898607 2.579053 16 C 5.544665 4.370976 4.767721 12.973149 2.584762 17 C 5.536481 3.757089 4.790459 12.280684 2.561114 18 C 1.385124 6.021751 7.786269 6.883042 4.476088 19 C 6.879801 5.300476 5.331769 14.276483 3.879303 20 C 6.874018 4.792030 5.348438 13.639987 3.858984 21 C 6.070721 2.209494 1.328074 12.275884 3.633215 22 C 2.321375 6.534373 8.006421 7.792674 4.860392 23 C 7.429753 5.449900 5.579730 14.555872 4.346148 24 C 2.464449 6.721018 8.614809 5.408937 5.583187 25 C 6.411299 1.326981 1.359066 11.710780 4.165216 26 C 3.758694 7.884891 9.662413 4.843259 6.870385 27 C 2.843806 6.537115 8.613460 4.844128 5.649816 28 C 4.896247 8.738831 10.580862 3.518763 7.971270 29 C 4.232057 7.539604 9.628430 3.519036 6.942289 30 C 5.092854 8.590408 10.571530 2.595953 8.009657 31 C 6.490310 9.718192 11.702258 1.164493 9.328518 32 H 3.335615 5.005946 6.148938 10.970469 2.149314 33 H 2.966895 2.749237 4.169539 9.484975 2.168106 34 H 4.085520 3.319472 3.931723 11.152329 2.198918 35 H 2.834864 5.341105 7.231973 9.378992 2.853457 36 H 4.090502 5.570102 7.054962 11.121992 2.787627 37 H 3.281510 6.433132 8.042080 10.193300 3.518982 38 H 3.805194 1.944326 4.082392 9.748165 1.947732 39 H 5.318949 3.593343 5.007775 11.589261 2.725888 40 H 7.606458 6.136535 5.891149 15.110581 4.740157 41 H 7.619201 5.362976 5.929048 14.056143 4.728900 42 H 6.425999 3.239005 2.155235 12.889377 4.038670 43 H 3.364635 7.402666 8.758723 7.761501 5.882704 44 H 7.113751 2.106051 2.154522 11.860706 5.001757 45 H 4.121743 8.288102 9.906110 5.643001 7.159268 46 H 2.464423 5.816634 7.978396 5.660450 4.876534 47 H 5.861636 9.677381 11.439200 3.502119 8.946679 48 H 4.859214 7.683170 9.834303 3.502684 7.268819 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539896 3.930629 3.090418 0.000000 15 C 1.512678 2.933994 3.901286 2.499261 0.000000 16 C 3.171585 3.120348 1.398556 3.831282 4.512448 17 C 3.595475 3.656083 1.400564 3.660194 4.953199 18 C 3.694939 4.487060 5.952245 4.305152 2.232441 19 C 4.455756 4.424705 2.458297 4.853871 5.853037 20 C 4.771023 4.823772 2.447796 4.713479 6.206770 21 C 4.946034 2.546792 3.675450 6.175828 5.474990 22 C 3.934210 4.642332 6.243915 4.770233 2.452319 23 C 5.093889 5.107534 2.803678 5.201084 6.559819 24 C 4.962669 5.601742 7.088202 5.365010 3.598146 25 C 5.687581 3.498761 4.298563 6.632344 6.185606 26 C 6.197911 6.732921 8.383774 6.649092 4.749559 27 C 5.245068 5.861317 7.107393 5.410751 4.137944 28 C 7.392064 7.861304 9.489636 7.728584 5.999401 29 C 6.610320 7.126200 8.378292 6.688130 5.526346 30 C 7.576701 8.040494 9.494638 7.752542 6.331639 31 C 8.953647 9.362654 10.795369 9.062201 7.744713 32 H 1.093025 2.828483 2.647658 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169095 2.592994 34 H 2.786133 1.089040 2.835016 4.261518 3.162662 35 H 2.176607 4.217880 3.561233 1.090702 2.764428 36 H 2.180662 4.265763 2.718127 1.092621 3.454347 37 H 2.170653 4.724993 4.031863 1.093240 2.722763 38 H 3.239481 2.427657 2.752841 3.809383 3.776306 39 H 3.790999 3.890242 2.135170 3.684033 4.987606 40 H 5.161877 5.107981 3.433495 5.623710 6.488149 41 H 5.656338 5.730209 3.432540 5.424069 7.066310 42 H 5.137686 2.884444 3.975241 6.451719 5.662727 43 H 4.967906 5.528001 7.248544 5.805888 3.511761 44 H 6.536387 4.482755 5.100537 7.351470 7.021553 45 H 6.385578 6.903209 8.649387 6.958012 4.881147 46 H 4.593903 5.274450 6.268383 4.647451 3.731602 47 H 8.330742 8.757195 10.470488 8.704676 6.895201 48 H 7.070926 7.559714 8.627062 7.013342 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680768 6.871032 0.000000 19 C 1.387745 2.791072 8.042466 0.000000 20 C 2.762600 1.394956 8.206836 2.430567 0.000000 21 C 3.832002 4.349232 6.861282 4.598464 5.043234 22 C 6.704252 7.352469 1.374921 8.056531 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955852 7.851905 1.474286 9.310727 9.222841 25 C 4.978012 4.408625 7.281905 5.662793 5.154014 26 C 9.169213 9.211033 2.517350 10.538355 10.579037 27 C 8.161623 7.638495 2.491409 9.467788 9.012948 28 C 10.367323 10.208175 3.789829 11.729562 11.589789 29 C 9.484140 8.808538 3.773565 10.773875 10.173543 30 C 10.516446 10.035325 4.287112 11.844469 11.413327 31 C 11.863775 11.254794 5.718556 13.177778 12.623682 32 H 2.750833 3.875546 4.322194 3.984593 4.844297 33 H 4.150744 4.513164 3.658406 5.485826 5.770675 34 H 2.899344 4.129752 4.834868 4.175144 5.123650 35 H 4.565941 3.870105 4.130786 5.587031 5.018581 36 H 3.364301 3.039643 5.372622 4.150147 3.879133 37 H 4.545052 4.663344 4.312758 5.510113 5.607826 38 H 4.046105 2.921292 4.972886 5.106124 4.246249 39 H 3.357201 1.083064 6.672779 3.874097 2.149159 40 H 2.155457 3.874010 8.687777 1.082999 3.416582 41 H 3.846335 2.168146 8.978528 3.405832 1.083819 42 H 3.757306 4.831631 7.138555 4.449522 5.403049 43 H 7.626195 8.394165 2.219616 8.966786 9.645493 44 H 5.868319 4.968232 7.983495 6.453389 5.624240 45 H 9.290558 9.600163 2.749768 10.661802 10.942224 46 H 7.405546 6.685264 2.681126 8.666843 8.047694 47 H 11.295331 11.235338 4.663577 12.666268 12.615775 48 H 9.823491 8.890792 4.640229 11.059236 10.223298 21 22 23 24 25 21 C 0.000000 22 C 6.943340 0.000000 23 C 5.129781 8.900007 0.000000 24 C 7.838223 2.544370 9.852541 0.000000 25 C 2.099198 7.726615 5.714548 7.954351 0.000000 26 C 8.875981 3.033874 11.155523 1.407326 9.063120 27 C 8.000991 3.787493 9.818233 1.406719 7.761392 28 C 9.906620 4.420307 12.263357 2.432158 9.877595 29 C 9.127913 4.971498 11.055261 2.432743 8.693187 30 C 10.027612 5.233405 12.225403 2.812985 9.714967 31 C 11.248890 6.641131 13.498464 4.244444 10.783974 32 H 4.989918 4.226922 4.861204 5.705581 6.084155 33 H 3.204488 3.880109 6.150101 4.678604 3.884425 34 H 2.655014 4.679339 5.114030 6.091529 4.152819 35 H 6.455625 4.891413 5.748398 4.940930 6.582730 36 H 6.208040 5.794528 4.341421 6.430622 6.653065 37 H 7.054620 4.629037 5.957248 5.383789 7.647076 38 H 3.702242 5.725642 5.152480 5.656109 3.169620 39 H 4.720168 7.344014 3.376333 7.484922 4.334002 40 H 5.113087 8.550793 2.165304 10.020285 6.412706 41 H 5.821061 9.491552 2.147123 9.899209 5.615855 42 H 1.080712 7.014798 5.213922 8.232066 3.158055 43 H 7.691022 1.079840 9.873209 2.951862 8.542331 44 H 3.144070 8.542292 6.316850 8.513491 1.081194 45 H 9.028989 2.735621 11.396909 2.167918 9.443244 46 H 7.407766 4.055268 8.918995 2.150473 7.064077 47 H 10.753214 5.077790 13.250784 3.414148 10.783754 48 H 9.451924 5.912820 11.208965 3.415002 8.790842 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831095 6.161163 8.101644 7.543416 8.420620 33 H 5.753350 4.996296 6.856457 6.232625 7.070273 34 H 7.117391 6.552981 8.336046 7.858268 8.671072 35 H 6.285651 4.731361 7.230725 5.922897 7.081787 36 H 7.731044 6.403143 8.795906 7.649509 8.767236 37 H 6.553304 5.577706 7.656611 6.836528 7.786953 38 H 6.978582 5.312971 7.832423 6.386029 7.580438 39 H 8.873574 7.092422 9.763127 8.169986 9.456333 40 H 11.188934 10.286178 12.429096 11.619807 12.634207 41 H 11.280973 9.559391 12.219602 10.643008 11.935778 42 H 9.202426 8.555305 10.313675 9.738789 10.565101 43 H 2.923119 4.331286 4.262451 5.333448 5.311677 44 H 9.619114 8.170799 10.320234 8.979249 10.031759 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388436 3.254118 0.000000 34 H 10.032132 2.624881 1.777956 0.000000 35 H 8.326764 3.063759 4.292566 4.775864 0.000000 36 H 10.050955 2.499862 4.737022 4.549370 1.775348 37 H 9.100918 2.477808 4.869331 4.902255 1.773626 38 H 8.746962 4.050810 2.622736 3.475657 3.514514 39 H 10.606936 4.337823 4.556491 4.591403 3.577356 40 H 13.994355 4.506901 6.160135 4.655484 6.452821 41 H 13.083763 5.824353 6.625313 6.122600 5.582465 42 H 11.832831 4.954404 3.585671 2.555283 6.887875 43 H 6.648888 5.159654 4.729057 5.470113 5.943550 44 H 11.002225 7.017002 4.781236 5.205414 7.182498 45 H 4.589101 6.864603 5.939130 7.127620 6.753671 46 H 4.603572 5.596181 4.531129 6.060478 3.866408 47 H 2.682162 8.978485 7.733177 9.167144 8.252329 48 H 2.681942 8.070494 6.731892 8.385236 6.132819 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017892 4.842626 0.000000 39 H 3.204860 4.743394 2.432498 0.000000 40 H 4.946914 6.149118 6.084097 4.957009 0.000000 41 H 4.553047 6.318491 4.793076 2.499082 4.304681 42 H 6.468383 7.230140 4.530914 5.380127 4.748308 43 H 6.824786 5.582177 6.726588 8.406962 9.393113 44 H 7.344234 8.397214 3.696229 4.729297 7.238565 45 H 8.043304 6.772243 7.496564 9.374218 11.223465 46 H 5.570043 4.956519 4.420838 6.082794 9.537908 47 H 9.782850 8.574499 8.855654 10.817132 13.327620 48 H 7.892389 7.243061 6.477540 8.146215 11.963306 41 42 43 44 45 41 H 0.000000 42 H 6.270303 0.000000 43 H 10.538362 7.691114 0.000000 44 H 5.901007 4.174065 9.359470 0.000000 45 H 11.715435 9.233406 2.257622 10.081321 0.000000 46 H 8.546957 8.024639 4.805786 7.450190 4.302904 47 H 13.267626 11.113129 4.708524 11.232281 2.452906 48 H 10.589124 10.151310 6.355254 8.959062 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690345 0.0620750 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2356718560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= -0.000000 0.000001 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2931 1155. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 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 0.000000560 -0.000003370 -0.000002398 2 9 0.000000465 -0.000002901 -0.000000648 3 9 0.000000041 0.000000829 -0.000000168 4 8 -0.000000204 0.000001504 0.000000725 5 7 -0.000000124 -0.000001128 0.000002984 6 7 0.000000059 -0.000000182 -0.000001377 7 7 -0.000000479 0.000000641 0.000003880 8 7 -0.000000480 -0.000001679 0.000005890 9 7 -0.000000586 0.000003371 0.000000068 10 6 -0.000000008 -0.000000036 -0.000000042 11 6 0.000000432 -0.000000637 -0.000001793 12 6 0.000000194 -0.000001826 0.000001488 13 6 0.000000162 0.000000254 -0.000000169 14 6 0.000000199 0.000001175 -0.000003085 15 6 0.000000421 -0.000000986 -0.000001833 16 6 0.000000254 -0.000001214 -0.000000293 17 6 -0.000000384 0.000001833 0.000000240 18 6 0.000000298 -0.000000999 -0.000001878 19 6 -0.000000017 -0.000001107 -0.000000524 20 6 -0.000000203 0.000002065 0.000000383 21 6 -0.000000608 -0.000002016 0.000004467 22 6 0.000000615 -0.000002732 -0.000002027 23 6 -0.000000196 0.000000632 -0.000000308 24 6 0.000000257 -0.000000079 -0.000001228 25 6 -0.000000362 -0.000000327 0.000005592 26 6 0.000000240 -0.000000911 -0.000001525 27 6 -0.000000184 0.000001672 -0.000000719 28 6 0.000000012 -0.000000070 -0.000001083 29 6 -0.000000385 0.000002601 -0.000000440 30 6 -0.000000188 0.000001717 -0.000000574 31 6 0.000000052 0.000002861 -0.000000442 32 1 0.000000466 -0.000001605 -0.000002265 33 1 0.000000048 -0.000001624 0.000001529 34 1 0.000000187 -0.000002860 0.000001043 35 1 -0.000000001 0.000002214 -0.000002676 36 1 0.000000148 0.000001507 -0.000003204 37 1 0.000000398 0.000000712 -0.000004473 38 1 -0.000000491 0.000001650 0.000001961 39 1 -0.000000467 0.000002928 0.000000735 40 1 0.000000359 -0.000002192 -0.000000805 41 1 -0.000000469 0.000003335 0.000000626 42 1 0.000000031 -0.000003605 0.000003819 43 1 0.000000782 -0.000003804 -0.000002248 44 1 -0.000000893 0.000001074 0.000006660 45 1 0.000000491 -0.000002315 -0.000001923 46 1 -0.000000228 0.000002341 -0.000000599 47 1 0.000000278 -0.000000695 -0.000001307 48 1 -0.000000492 0.000003988 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006660 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000072 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 19 20 21 113 DE= -3.82D-11 DEPred=-9.10D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00242 0.00317 0.00360 0.00527 Eigenvalues --- 0.00704 0.00962 0.01409 0.01434 0.01478 Eigenvalues --- 0.01752 0.01764 0.01973 0.02007 0.02030 Eigenvalues --- 0.02081 0.02088 0.02105 0.02127 0.02133 Eigenvalues --- 0.02145 0.02162 0.02163 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02406 Eigenvalues --- 0.02446 0.02686 0.02933 0.03752 0.04763 Eigenvalues --- 0.04825 0.04941 0.05363 0.05505 0.05624 Eigenvalues --- 0.05629 0.05832 0.05880 0.06510 0.07245 Eigenvalues --- 0.07950 0.08237 0.08282 0.09414 0.12550 Eigenvalues --- 0.13955 0.14852 0.15646 0.15993 0.16001 Eigenvalues --- 0.16003 0.16005 0.16011 0.16013 0.16034 Eigenvalues --- 0.16065 0.16109 0.16115 0.16457 0.17124 Eigenvalues --- 0.17755 0.18822 0.19549 0.20278 0.21995 Eigenvalues --- 0.22457 0.22751 0.23097 0.24003 0.24065 Eigenvalues --- 0.24291 0.24422 0.24891 0.24967 0.25031 Eigenvalues --- 0.25130 0.25635 0.25781 0.26234 0.26548 Eigenvalues --- 0.27736 0.28434 0.29065 0.29389 0.30681 Eigenvalues --- 0.31558 0.32167 0.33160 0.34402 0.34437 Eigenvalues --- 0.34558 0.34684 0.34761 0.34880 0.35157 Eigenvalues --- 0.35395 0.35435 0.35469 0.35542 0.35621 Eigenvalues --- 0.35659 0.35704 0.35867 0.36063 0.36190 Eigenvalues --- 0.36276 0.40890 0.41328 0.41384 0.41856 Eigenvalues --- 0.42247 0.42886 0.43954 0.44516 0.45272 Eigenvalues --- 0.45651 0.46291 0.46401 0.46974 0.47161 Eigenvalues --- 0.47204 0.48258 0.48605 0.49497 0.50953 Eigenvalues --- 0.51356 0.53163 0.53779 0.55581 0.59866 Eigenvalues --- 0.62042 0.63716 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.69440498D-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: 0.21543 0.78457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33811 -0.00000 -0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 -0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 -0.00000 0.00000 2.70507 A1 1.55794 -0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91034 -0.00000 0.00000 -0.00000 0.00000 1.91034 A14 1.92813 -0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 0.00000 -0.00000 0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 -0.00000 0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95458 0.00000 -0.00000 0.00000 -0.00000 1.95458 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 0.00000 1.89724 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14558 0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 -0.00000 -0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 0.00000 0.00000 -0.00000 0.00000 2.07733 A47 2.20737 0.00000 -0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 -0.00000 0.00000 0.00000 2.11152 A50 2.12530 0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 -0.00000 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2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A75 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A77 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A81 2.08918 -0.00000 -0.00000 0.00000 -0.00000 2.08918 A82 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A83 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11228 -0.00000 -0.00000 0.00000 0.00000 3.11228 D3 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D4 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D5 -2.79926 -0.00000 -0.00000 -0.00000 -0.00000 -2.79926 D6 -0.72172 -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=-1.149696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.779832 2.571928 2 9 0 -3.577686 -1.139194 1.743122 3 9 0 -7.049529 -1.127846 -1.420433 4 8 0 -0.882472 0.274143 -1.279925 5 7 0 -2.122105 2.064589 0.712147 6 7 0 1.551496 -1.020747 0.240375 7 7 0 -1.799230 2.770878 -0.407769 8 7 0 -3.447434 3.818514 0.734384 9 7 0 8.667851 0.997815 -1.656601 10 6 0 -1.573645 -0.217566 -0.146190 11 6 0 -0.893211 -1.575622 0.259516 12 6 0 -1.443046 0.809672 1.014503 13 6 0 -3.058496 -0.466919 -0.481488 14 6 0 -0.817705 -2.546698 -0.933207 15 6 0 0.479821 -1.401671 0.870024 16 6 0 -3.987530 -0.910847 0.464971 17 6 0 -3.547711 -0.259441 -1.777329 18 6 0 2.665976 -0.992380 1.062384 19 6 0 -5.327034 -1.140536 0.184243 20 6 0 -4.884666 -0.475836 -2.111436 21 6 0 -3.104990 2.705793 1.373416 22 6 0 2.426218 -1.373339 2.361535 23 6 0 -5.752042 -0.912979 -1.119022 24 6 0 3.961026 -0.571661 0.497267 25 6 0 -2.625274 3.807664 -0.347741 26 6 0 5.140655 -0.577569 1.264735 27 6 0 4.032647 -0.150445 -0.842997 28 6 0 6.350609 -0.175570 0.717267 29 6 0 5.237867 0.253524 -1.401941 30 6 0 6.408395 0.244315 -0.624097 31 6 0 7.654291 0.659681 -1.193562 32 1 0 -1.532787 -2.017353 1.027969 33 1 0 -0.384578 1.023908 1.175001 34 1 0 -1.874187 0.421610 1.936205 35 1 0 -0.168686 -2.145090 -1.712383 36 1 0 -1.810734 -2.717986 -1.355551 37 1 0 -0.414606 -3.508389 -0.604825 38 1 0 -1.072615 1.231518 -1.347349 39 1 0 -2.850952 0.073827 -2.536597 40 1 0 -6.007275 -1.482850 0.954295 41 1 0 -5.250611 -0.311717 -3.118319 42 1 0 -3.526793 2.336776 2.297455 43 1 0 3.115721 -1.435918 3.190223 44 1 0 -2.626770 4.576567 -1.107851 45 1 0 5.120119 -0.901479 2.299374 46 1 0 3.127967 -0.143594 -1.438529 47 1 0 7.252030 -0.185694 1.319906 48 1 0 5.279110 0.576792 -2.436323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466464 0.000000 3 F 8.798771 4.697010 0.000000 4 O 4.665523 4.289582 6.325971 0.000000 5 N 5.154523 3.666859 6.246523 2.951396 0.000000 6 N 2.575303 5.346101 8.760559 3.148373 4.820499 7 N 6.013212 4.803946 6.617490 2.799069 1.362829 8 N 7.242645 5.060967 6.487280 4.816538 2.198464 9 N 9.384216 12.887130 15.862228 9.585107 11.098294 10 C 3.910799 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098059 6.397108 2.406580 3.868617 12 C 3.742062 2.980881 6.412140 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433465 2.951293 14 C 3.921285 4.094057 6.409849 2.842807 5.066816 15 C 1.766452 4.158673 7.874788 3.047372 4.337038 16 C 5.270041 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763262 3.692013 18 C 2.552559 6.282378 10.028647 4.436437 5.691524 19 C 6.573649 2.343145 2.354173 4.888685 4.563232 20 C 7.452783 4.123816 2.364156 4.155891 4.696607 21 C 6.043830 3.891535 6.169421 4.229979 1.347027 22 C 1.723894 6.040209 10.205554 5.188628 5.935240 23 C 7.538961 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662013 11.190141 5.228123 6.633285 25 C 7.157730 5.454375 6.714459 4.048716 2.101155 26 C 4.723088 8.749501 12.494540 6.593844 7.748164 27 C 4.999936 8.098321 11.140169 4.952734 6.723527 28 C 6.100935 10.027562 13.602952 7.517213 8.763859 29 C 6.319800 9.462826 12.364814 6.121590 7.868832 30 C 6.794755 10.355658 13.551115 7.320365 8.824306 31 C 8.222135 11.748080 14.813813 8.545901 10.058996 32 H 2.777835 2.337568 6.100848 3.316661 4.136339 33 H 3.336473 3.898424 7.469129 2.614710 2.077559 34 H 3.494505 2.318470 6.360189 3.368789 2.063774 35 H 4.399887 4.957180 6.961754 2.559140 5.235990 36 H 4.789103 3.900831 5.475192 3.133724 5.219709 37 H 3.803846 4.596849 7.096085 3.870686 5.975622 38 H 5.272840 4.631055 6.426153 0.978400 2.457023 39 H 6.527050 4.507278 4.507537 2.343984 3.879264 40 H 6.968342 2.577450 2.617566 5.860236 5.266641 41 H 8.409055 5.207399 2.604801 4.775308 5.486971 42 H 5.952681 3.520262 6.183524 4.903523 2.135518 43 H 2.455651 6.854477 11.166260 6.236352 6.769729 44 H 8.089700 6.457725 7.224876 4.645755 3.142787 45 H 4.451947 8.718816 12.727472 7.086930 7.985403 46 H 4.934414 7.488652 10.224994 4.035255 6.088081 47 H 6.797116 10.879845 14.592179 8.552233 9.659583 48 H 7.142876 9.942596 12.487320 6.276460 8.179510 6 7 8 9 10 6 N 0.000000 7 N 5.101360 0.000000 8 N 6.975084 2.262440 0.000000 9 N 7.636467 10.689394 12.667016 0.000000 10 C 3.249775 3.008340 4.536127 10.423375 0.000000 11 C 2.506959 4.489789 5.987175 10.085038 1.572229 12 C 3.594022 2.448684 3.626179 10.459467 1.555469 13 C 4.698919 3.474840 4.471527 11.875755 1.542525 14 C 3.052693 5.432871 7.086062 10.151978 2.572100 15 C 1.300018 4.923108 6.533916 8.898607 2.579053 16 C 5.544667 4.370976 4.767719 12.973155 2.584762 17 C 5.536481 3.757088 4.790457 12.280685 2.561114 18 C 1.385124 6.021754 7.786275 6.883042 4.476089 19 C 6.879802 5.300475 5.331767 14.276487 3.879303 20 C 6.874018 4.792029 5.348436 13.639987 3.858983 21 C 6.070729 2.209495 1.328074 12.275911 3.633214 22 C 2.321374 6.534370 8.006420 7.792674 4.860391 23 C 7.429754 5.449899 5.579728 14.555873 4.346148 24 C 2.464449 6.721028 8.614822 5.408937 5.583190 25 C 6.411306 1.326981 1.359066 11.710809 4.165216 26 C 3.758695 7.884883 9.662407 4.843259 6.870382 27 C 2.843805 6.537151 8.613500 4.844128 5.649828 28 C 4.896248 8.738830 10.580863 3.518763 7.971269 29 C 4.232056 7.539641 9.628473 3.519036 6.942300 30 C 5.092854 8.590427 10.571554 2.595953 8.009663 31 C 6.490310 9.718214 11.702286 1.164493 9.328524 32 H 3.335615 5.005946 6.148937 10.970468 2.149314 33 H 2.966905 2.749237 4.169539 9.484995 2.168106 34 H 4.085528 3.319472 3.931722 11.152347 2.198918 35 H 2.834861 5.341108 7.231973 9.378985 2.853457 36 H 4.090500 5.570103 7.054960 11.121986 2.787627 37 H 3.281505 6.433134 8.042080 10.193289 3.518982 38 H 3.805197 1.944327 4.082393 9.748176 1.947732 39 H 5.318948 3.593342 5.007773 11.589261 2.725888 40 H 7.606460 6.136535 5.891147 15.110586 4.740157 41 H 7.619200 5.362975 5.929046 14.056141 4.728900 42 H 6.426007 3.239005 2.155235 12.889404 4.038670 43 H 3.364635 7.402663 8.758722 7.761502 5.882702 44 H 7.113758 2.106051 2.154522 11.860737 5.001758 45 H 4.121744 8.288078 9.906084 5.643001 7.159260 46 H 2.464422 5.816690 7.978455 5.660450 4.876553 47 H 5.861637 9.677370 11.439189 3.502119 8.946675 48 H 4.859213 7.683225 9.834364 3.502684 7.268835 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090417 0.000000 15 C 1.512678 2.933995 3.901286 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831279 4.512449 17 C 3.595475 3.656083 1.400564 3.660194 4.953199 18 C 3.694939 4.487064 5.952246 4.305151 2.232441 19 C 4.455756 4.424705 2.458297 4.853868 5.853038 20 C 4.771023 4.823772 2.447796 4.713477 6.206770 21 C 4.946034 2.546792 3.675450 6.175827 5.474991 22 C 3.934210 4.642331 6.243915 4.770234 2.452319 23 C 5.093889 5.107534 2.803678 5.201081 6.559820 24 C 4.962669 5.601751 7.088204 5.365007 3.598146 25 C 5.687581 3.498761 4.298562 6.632345 6.185607 26 C 6.197912 6.732917 8.383772 6.649096 4.749560 27 C 5.245068 5.861343 7.107401 5.410737 4.137943 28 C 7.392064 7.861305 9.489635 7.728586 5.999401 29 C 6.610320 7.126226 8.378300 6.688117 5.526346 30 C 7.576700 8.040508 9.494642 7.752537 6.331639 31 C 8.953647 9.362670 10.795373 9.062195 7.744713 32 H 1.093025 2.828481 2.647659 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169097 2.592996 34 H 2.786133 1.089040 2.835016 4.261518 3.162664 35 H 2.176607 4.217881 3.561231 1.090702 2.764428 36 H 2.180662 4.265762 2.718124 1.092621 3.454347 37 H 2.170653 4.724994 4.031862 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809384 3.776305 39 H 3.791000 3.890241 2.135170 3.684033 4.987605 40 H 5.161878 5.107981 3.433495 5.623706 6.488151 41 H 5.656339 5.730208 3.432540 5.424068 7.066309 42 H 5.137686 2.884443 3.975240 6.451718 5.662729 43 H 4.967906 5.528000 7.248544 5.805889 3.511761 44 H 6.536387 4.482755 5.100536 7.351471 7.021554 45 H 6.385580 6.903193 8.649381 6.958023 4.881148 46 H 4.593901 5.274490 6.268396 4.647428 3.731601 47 H 8.330742 8.757189 10.470485 8.704681 6.895202 48 H 7.070925 7.559750 8.627073 7.013323 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680770 6.871031 0.000000 19 C 1.387745 2.791072 8.042468 0.000000 20 C 2.762600 1.394956 8.206835 2.430567 0.000000 21 C 3.832001 4.349231 6.861288 4.598463 5.043233 22 C 6.704254 7.352468 1.374921 8.056533 8.617541 23 C 2.371190 2.391559 8.696428 1.389573 1.388639 24 C 7.955856 7.851904 1.474286 9.310729 9.222840 25 C 4.978011 4.408623 7.281909 5.662791 5.154012 26 C 9.169213 9.211030 2.517350 10.538355 10.579034 27 C 8.161631 7.638499 2.491409 9.467794 9.012951 28 C 10.367324 10.208172 3.789830 11.729563 11.589786 29 C 9.484148 8.808543 3.773566 10.773882 10.173545 30 C 10.516450 10.035326 4.287112 11.844473 11.413327 31 C 11.863780 11.254795 5.718556 13.177782 12.623682 32 H 2.750834 3.875548 4.322194 3.984595 4.844299 33 H 4.150745 4.513163 3.658412 5.485827 5.770675 34 H 2.899344 4.129752 4.834874 4.175145 5.123650 35 H 4.565939 3.870103 4.130785 5.587028 5.018578 36 H 3.364297 3.039643 5.372622 4.150142 3.879131 37 H 4.545049 4.663344 4.312756 5.510110 5.607825 38 H 4.046104 2.921291 4.972886 5.106124 4.246247 39 H 3.357201 1.083064 6.672777 3.874097 2.149159 40 H 2.155457 3.874010 8.687780 1.082999 3.416582 41 H 3.846335 2.168146 8.978526 3.405832 1.083819 42 H 3.757304 4.831630 7.138562 4.449521 5.403048 43 H 7.626197 8.394164 2.219616 8.966788 9.645493 44 H 5.868317 4.968230 7.983499 6.453387 5.624237 45 H 9.290554 9.600156 2.749769 10.661799 10.942219 46 H 7.405558 6.685273 2.681126 8.666852 8.047700 47 H 11.295329 11.235333 4.663577 12.666267 12.615771 48 H 9.823502 8.890800 4.640229 11.059244 10.223303 21 22 23 24 25 21 C 0.000000 22 C 6.943339 0.000000 23 C 5.129780 8.900008 0.000000 24 C 7.838235 2.544370 9.852542 0.000000 25 C 2.099198 7.726613 5.714545 7.954362 0.000000 26 C 8.875976 3.033873 11.155521 1.407326 9.063112 27 C 8.001027 3.787493 9.818237 1.406719 7.761431 28 C 9.906621 4.420307 12.263356 2.432158 9.877595 29 C 9.127951 4.971499 11.055264 2.432744 8.693229 30 C 10.027633 5.233406 12.225404 2.812985 9.714989 31 C 11.248914 6.641132 13.498466 4.244444 10.784000 32 H 4.989916 4.226922 4.861207 5.705581 6.084155 33 H 3.204488 3.880107 6.150101 4.678615 3.884425 34 H 2.655014 4.679341 5.114031 6.091538 4.152819 35 H 6.455626 4.891415 5.748394 4.940927 6.582732 36 H 6.208038 5.794529 4.341417 6.430620 6.653065 37 H 7.054620 4.629039 5.957246 5.383784 7.647077 38 H 3.702242 5.725638 5.152479 5.656112 3.169621 39 H 4.720167 7.344011 3.376333 7.484920 4.334001 40 H 5.113086 8.550797 2.165304 10.020288 6.412704 41 H 5.821060 9.491551 2.147123 9.899207 5.615853 42 H 1.080712 7.014799 5.213921 8.232079 3.158055 43 H 7.691021 1.079840 9.873210 2.951863 8.542328 44 H 3.144070 8.542290 6.316848 8.513502 1.081194 45 H 9.028966 2.735621 11.396906 2.167918 9.443218 46 H 7.407819 4.055269 8.919002 2.150473 7.064137 47 H 10.753205 5.077790 13.250781 3.414148 10.783742 48 H 9.451978 5.912820 11.208970 3.415002 8.790904 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459369 2.459165 1.431459 32 H 6.831095 6.161161 8.101644 7.543414 8.420620 33 H 5.753346 4.996328 6.856458 6.232657 7.070290 34 H 7.117390 6.553006 8.336048 7.858294 8.671086 35 H 6.285655 4.731346 7.230727 5.922883 7.081781 36 H 7.731048 6.403131 8.795907 7.649497 8.767231 37 H 6.553311 5.577685 7.656614 6.836507 7.786944 38 H 6.978575 5.312993 7.832420 6.386050 7.580447 39 H 8.873569 7.092426 9.763122 8.169989 9.456333 40 H 11.188935 10.286184 12.429098 11.619813 12.634211 41 H 11.280969 9.559392 12.219598 10.643008 11.935776 42 H 9.202422 8.555339 10.313678 9.738826 10.565123 43 H 2.923119 4.331288 4.262451 5.333449 5.311677 44 H 9.619105 8.170840 10.320233 8.979293 10.031782 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823651 0.000000 33 H 8.388454 3.254116 0.000000 34 H 10.032148 2.624879 1.777956 0.000000 35 H 8.326757 3.063759 4.292568 4.775864 0.000000 36 H 10.050949 2.499862 4.737023 4.549369 1.775348 37 H 9.100907 2.477808 4.869332 4.902255 1.773625 38 H 8.746973 4.050810 2.622736 3.475658 3.514515 39 H 10.606936 4.337825 4.556491 4.591403 3.577355 40 H 13.994360 4.506902 6.160135 4.655485 6.452818 41 H 13.083761 5.824356 6.625313 6.122600 5.582461 42 H 11.832856 4.954402 3.585671 2.555283 6.887874 43 H 6.648888 5.159654 4.729055 5.470114 5.943551 44 H 11.002252 7.017002 4.781237 5.205413 7.182500 45 H 4.589101 6.864605 5.939110 7.127606 6.753683 46 H 4.603572 5.596178 4.531178 6.060513 3.866381 47 H 2.682162 8.978486 7.733170 9.167141 8.252335 48 H 2.681942 8.070492 6.731934 8.385269 6.132798 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017894 4.842627 0.000000 39 H 3.204862 4.743395 2.432496 0.000000 40 H 4.946908 6.149115 6.084096 4.957009 0.000000 41 H 4.553047 6.318490 4.793074 2.499082 4.304680 42 H 6.468380 7.230138 4.530914 5.380126 4.748307 43 H 6.824788 5.582180 6.726584 8.406960 9.393117 44 H 7.344234 8.397215 3.696229 4.729296 7.238563 45 H 8.043315 6.772262 7.496548 9.374210 11.223464 46 H 5.570022 4.956483 4.420875 6.082803 9.537917 47 H 9.782856 8.574508 8.855645 10.817125 13.327620 48 H 7.892371 7.243031 6.477572 8.146222 11.963315 41 42 43 44 45 41 H 0.000000 42 H 6.270301 0.000000 43 H 10.538361 7.691115 0.000000 44 H 5.901004 4.174065 9.359467 0.000000 45 H 11.715429 9.233384 2.257620 10.081293 0.000000 46 H 8.546960 8.024689 4.805787 7.450253 4.302904 47 H 13.267621 11.113122 4.708523 11.232267 2.452906 48 H 10.589126 10.151360 6.355255 8.959128 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620749 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2353505892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 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 0.000000634 -0.000003321 -0.000002347 2 9 0.000000455 -0.000002875 -0.000000765 3 9 -0.000000048 0.000000822 -0.000000200 4 8 -0.000000225 0.000001545 0.000000679 5 7 -0.000000129 -0.000001243 0.000003136 6 7 0.000000136 -0.000000097 -0.000001442 7 7 -0.000000518 0.000000366 0.000004099 8 7 -0.000000448 -0.000001527 0.000005765 9 7 -0.000000519 0.000003415 0.000000037 10 6 -0.000000034 -0.000000040 0.000000024 11 6 0.000000356 -0.000000579 -0.000001806 12 6 0.000000076 -0.000001648 0.000001455 13 6 0.000000059 0.000000182 0.000000023 14 6 0.000000194 0.000001150 -0.000003079 15 6 0.000000361 -0.000001078 -0.000001855 16 6 0.000000239 -0.000001216 -0.000000366 17 6 -0.000000320 0.000001826 0.000000296 18 6 0.000000363 -0.000001027 -0.000001705 19 6 0.000000087 -0.000001070 -0.000000557 20 6 -0.000000270 0.000002064 0.000000319 21 6 -0.000000316 -0.000002232 0.000004267 22 6 0.000000592 -0.000002766 -0.000002117 23 6 -0.000000086 0.000000613 -0.000000128 24 6 0.000000163 -0.000000091 -0.000001277 25 6 -0.000000566 -0.000000045 0.000005595 26 6 0.000000227 -0.000000935 -0.000001511 27 6 -0.000000154 0.000001675 -0.000000678 28 6 0.000000094 -0.000000058 -0.000001123 29 6 -0.000000373 0.000002621 -0.000000448 30 6 -0.000000197 0.000001726 -0.000000576 31 6 -0.000000053 0.000002805 -0.000000388 32 1 0.000000450 -0.000001607 -0.000002278 33 1 0.000000046 -0.000001638 0.000001533 34 1 0.000000227 -0.000002865 0.000001019 35 1 0.000000015 0.000002222 -0.000002695 36 1 0.000000151 0.000001509 -0.000003197 37 1 0.000000408 0.000000712 -0.000004467 38 1 -0.000000445 0.000001623 0.000001941 39 1 -0.000000454 0.000002926 0.000000697 40 1 0.000000373 -0.000002177 -0.000000827 41 1 -0.000000470 0.000003338 0.000000600 42 1 0.000000022 -0.000003601 0.000003832 43 1 0.000000753 -0.000003795 -0.000002284 44 1 -0.000000883 0.000001066 0.000006650 45 1 0.000000491 -0.000002330 -0.000001924 46 1 -0.000000230 0.000002360 -0.000000599 47 1 0.000000263 -0.000000706 -0.000001318 48 1 -0.000000495 0.000004002 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006650 RMS 0.000001810 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 0.000000030 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 19 20 21 114 DE= -1.64D-11 DEPred=-1.15D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00242 0.00304 0.00377 0.00537 Eigenvalues --- 0.00703 0.00962 0.01419 0.01443 0.01481 Eigenvalues --- 0.01749 0.01769 0.01970 0.02007 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02160 0.02162 0.02170 0.02192 Eigenvalues --- 0.02202 0.02228 0.02236 0.02286 0.02408 Eigenvalues --- 0.02446 0.02690 0.02937 0.03752 0.04722 Eigenvalues --- 0.04819 0.04929 0.05356 0.05505 0.05598 Eigenvalues --- 0.05623 0.05828 0.05890 0.06508 0.07247 Eigenvalues --- 0.07940 0.08232 0.08286 0.09415 0.12638 Eigenvalues --- 0.14010 0.14865 0.15612 0.15993 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16034 Eigenvalues --- 0.16062 0.16111 0.16114 0.16453 0.17160 Eigenvalues --- 0.17780 0.18806 0.19517 0.20270 0.21987 Eigenvalues --- 0.22455 0.22742 0.23096 0.23982 0.24061 Eigenvalues --- 0.24300 0.24427 0.24894 0.24960 0.25022 Eigenvalues --- 0.25120 0.25634 0.25781 0.26229 0.26540 Eigenvalues --- 0.27770 0.28439 0.29041 0.29414 0.30637 Eigenvalues --- 0.31401 0.32157 0.33125 0.34421 0.34462 Eigenvalues --- 0.34558 0.34687 0.34756 0.34870 0.35155 Eigenvalues --- 0.35370 0.35435 0.35470 0.35542 0.35625 Eigenvalues --- 0.35659 0.35696 0.35856 0.36046 0.36187 Eigenvalues --- 0.36269 0.40877 0.41277 0.41388 0.41855 Eigenvalues --- 0.42281 0.42853 0.43998 0.44388 0.45276 Eigenvalues --- 0.45659 0.46292 0.46395 0.46944 0.47159 Eigenvalues --- 0.47224 0.48245 0.48545 0.49532 0.50894 Eigenvalues --- 0.51317 0.53084 0.53739 0.55616 0.59923 Eigenvalues --- 0.62060 0.63672 1.25782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.16183910D-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: 0.72067 0.27933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 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-3.14068 D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.930690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779805 2.571938 2 9 0 -3.577693 -1.139201 1.743117 3 9 0 -7.049518 -1.127861 -1.420457 4 8 0 -0.882468 0.274156 -1.279912 5 7 0 -2.122121 2.064592 0.712157 6 7 0 1.551499 -1.020740 0.240379 7 7 0 -1.799241 2.770887 -0.407754 8 7 0 -3.447464 3.818507 0.734388 9 7 0 8.667861 0.997776 -1.656622 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893207 -1.575613 0.259525 12 6 0 -1.443057 0.809678 1.014515 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817700 -2.546689 -0.933198 15 6 0 0.479824 -1.401657 0.870031 16 6 0 -3.987531 -0.910852 0.464964 17 6 0 -3.547702 -0.259437 -1.777332 18 6 0 2.665980 -0.992369 1.062386 19 6 0 -5.327032 -1.140548 0.184227 20 6 0 -4.884655 -0.475837 -2.111446 21 6 0 -3.105017 2.705786 1.373419 22 6 0 2.426222 -1.373317 2.361541 23 6 0 -5.752034 -0.912989 -1.119039 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625293 3.807666 -0.347730 26 6 0 5.140663 -0.577579 1.264728 27 6 0 4.032649 -0.150443 -0.842999 28 6 0 6.350618 -0.175589 0.717255 29 6 0 5.237871 0.253516 -1.401948 30 6 0 6.408402 0.244296 -0.624108 31 6 0 7.654300 0.659652 -1.193578 32 1 0 -1.532782 -2.017345 1.027979 33 1 0 -0.384592 1.023918 1.175018 34 1 0 -1.874201 0.421612 1.936213 35 1 0 -0.168683 -2.145079 -1.712375 36 1 0 -1.810729 -2.717980 -1.355541 37 1 0 -0.414597 -3.508378 -0.604816 38 1 0 -1.072616 1.231531 -1.347335 39 1 0 -2.850941 0.073837 -2.536595 40 1 0 -6.007275 -1.482868 0.954275 41 1 0 -5.250595 -0.311718 -3.118331 42 1 0 -3.526825 2.336764 2.297454 43 1 0 3.115726 -1.435890 3.190229 44 1 0 -2.626789 4.576572 -1.107838 45 1 0 5.120128 -0.901491 2.299367 46 1 0 3.127967 -0.143585 -1.438528 47 1 0 7.252041 -0.185722 1.319891 48 1 0 5.279113 0.576785 -2.436330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665515 4.289582 6.325971 0.000000 5 N 5.154516 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346107 8.760556 3.148371 4.820512 7 N 6.013202 4.803948 6.617493 2.799070 1.362829 8 N 7.242639 5.060965 6.487273 4.816537 2.198464 9 N 9.384216 12.887145 15.862223 9.585110 11.098330 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397107 2.406580 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094050 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691536 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043826 3.891532 6.169416 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188620 5.935243 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190139 5.228121 6.633305 25 C 7.157722 5.454375 6.714458 4.048715 2.101155 26 C 4.723088 8.749515 12.494541 6.593842 7.748189 27 C 4.999936 8.098330 11.140164 4.952733 6.723547 28 C 6.100935 10.027577 13.602952 7.517213 8.763889 29 C 6.319800 9.462836 12.364808 6.121591 7.868857 30 C 6.794755 10.355671 13.551111 7.320367 8.824336 31 C 8.222135 11.748094 14.813809 8.545904 10.059030 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336461 3.898425 7.469129 2.614709 2.077559 34 H 3.494504 2.318471 6.360189 3.368789 2.063774 35 H 4.399891 4.957173 6.961741 2.559143 5.235992 36 H 4.789106 3.900819 5.475180 3.133731 5.219707 37 H 3.803853 4.596843 7.096077 3.870688 5.975622 38 H 5.272830 4.631055 6.426153 0.978400 2.457022 39 H 6.527048 4.507279 4.507537 2.343985 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266642 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952680 3.520257 6.183515 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236343 6.769730 44 H 8.089691 6.457726 7.224875 4.645755 3.142787 45 H 4.451946 8.718831 12.727475 7.086928 7.985428 46 H 4.934414 7.488658 10.224986 4.035252 6.088096 47 H 6.797116 10.879861 14.592181 8.552234 9.659615 48 H 7.142876 9.942604 12.487312 6.276461 8.179535 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689426 12.667066 0.000000 10 C 3.249778 3.008341 4.536124 10.423384 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459495 1.555469 13 C 4.698920 3.474841 4.471522 11.875760 1.542525 14 C 3.052688 5.432874 7.086058 10.151968 2.572100 15 C 1.300018 4.923108 6.533919 8.898607 2.579053 16 C 5.544670 4.370978 4.767715 12.973162 2.584762 17 C 5.536478 3.757089 4.790450 12.280682 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476091 19 C 6.879804 5.300478 5.331761 14.276491 3.879303 20 C 6.874015 4.792031 5.348428 13.639982 3.858983 21 C 6.070743 2.209495 1.328074 12.275957 3.633212 22 C 2.321374 6.534367 8.006425 7.792674 4.860390 23 C 7.429752 5.449902 5.579721 14.555872 4.346148 24 C 2.464449 6.721042 8.614847 5.408938 5.583194 25 C 6.411316 1.326980 1.359066 11.710851 4.165216 26 C 3.758694 7.884903 9.662440 4.843259 6.870388 27 C 2.843806 6.537167 8.613525 4.844128 5.649832 28 C 4.896247 8.738854 10.580903 3.518763 7.971276 29 C 4.232057 7.539664 9.628506 3.519036 6.942306 30 C 5.092854 8.590453 10.571593 2.595953 8.009670 31 C 6.490310 9.718244 11.702332 1.164493 9.328532 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966922 2.749237 4.169541 9.485029 2.168106 34 H 4.085543 3.319472 3.931722 11.152377 2.198918 35 H 2.834857 5.341112 7.231971 9.378975 2.853457 36 H 4.090497 5.570107 7.054954 11.121976 2.787628 37 H 3.281498 6.433136 8.042077 10.193271 3.518982 38 H 3.805199 1.944328 4.082391 9.748189 1.947732 39 H 5.318943 3.593343 5.007766 11.589255 2.725888 40 H 7.606463 6.136538 5.891143 15.110593 4.740157 41 H 7.619195 5.362977 5.929037 14.056130 4.728900 42 H 6.426023 3.239006 2.155235 12.889452 4.038667 43 H 3.364635 7.402658 8.758727 7.761501 5.882701 44 H 7.113767 2.106051 2.154522 11.860778 5.001757 45 H 4.121743 8.288096 9.906118 5.643002 7.159265 46 H 2.464423 5.816702 7.978473 5.660450 4.876556 47 H 5.861636 9.677397 11.439234 3.502120 8.946683 48 H 4.859214 7.683248 9.834396 3.502684 7.268841 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660190 4.953197 18 C 3.694939 4.487076 5.952247 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823772 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642334 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601769 7.088206 5.365001 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185608 26 C 6.197911 6.732939 8.383776 6.649088 4.749559 27 C 5.245067 5.861361 7.107402 5.410732 4.137944 28 C 7.392063 7.861329 9.489639 7.728577 5.999401 29 C 6.610319 7.126248 8.378301 6.688110 5.526346 30 C 7.576700 8.040532 9.494645 7.752528 6.331639 31 C 8.953647 9.362697 10.795377 9.062186 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752839 3.809388 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623696 6.488154 41 H 5.656339 5.730208 3.432540 5.424063 7.066307 42 H 5.137683 2.884443 3.975234 6.451711 5.662734 43 H 4.967906 5.528002 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385578 6.903213 8.649386 6.958014 4.881146 46 H 4.593902 5.274504 6.268394 4.647425 3.731602 47 H 8.330741 8.757215 10.470490 8.704671 6.895201 48 H 7.070925 7.559771 8.627073 7.013317 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349224 6.861305 4.598458 5.043226 22 C 6.704260 7.352467 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222836 25 C 4.978010 4.408620 7.281919 5.662790 5.154010 26 C 9.169221 9.211028 2.517350 10.538362 10.579031 27 C 8.161634 7.638494 2.491409 9.467795 9.012944 28 C 10.367333 10.208171 3.789829 11.729569 11.589783 29 C 9.484152 8.808538 3.773565 10.773883 10.173538 30 C 10.516457 10.035322 4.287112 11.844477 11.413321 31 C 11.863788 11.254792 5.718556 13.177786 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844304 33 H 4.150745 4.513163 3.658427 5.485827 5.770674 34 H 2.899344 4.129752 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364285 3.039641 5.372619 4.150129 3.879126 37 H 4.545044 4.663342 4.312751 5.510103 5.607821 38 H 4.046104 2.921290 4.972885 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831622 7.138582 4.449513 5.403039 43 H 7.626204 8.394163 2.219616 8.966796 9.645494 44 H 5.868317 4.968228 7.983506 6.453387 5.624236 45 H 9.290564 9.600156 2.749768 10.661807 10.942218 46 H 7.405558 6.685266 2.681127 8.666850 8.047691 47 H 11.295339 11.235332 4.663577 12.666275 12.615769 48 H 9.823505 8.890793 4.640229 11.059243 10.223293 21 22 23 24 25 21 C 0.000000 22 C 6.943347 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838261 2.544370 9.852542 0.000000 25 C 2.099198 7.726612 5.714544 7.954381 0.000000 26 C 8.876009 3.033873 11.155523 1.407326 9.063138 27 C 8.001053 3.787493 9.818233 1.406719 7.761451 28 C 9.906660 4.420307 12.263357 2.432158 9.877626 29 C 9.127983 4.971499 11.055260 2.432743 8.693257 30 C 10.027672 5.233405 12.225403 2.812985 9.715022 31 C 11.248957 6.641132 13.498464 4.244445 10.784038 32 H 4.989912 4.226923 4.861211 5.705580 6.084153 33 H 3.204491 3.880108 6.150101 4.678638 3.884426 34 H 2.655013 4.679350 5.114031 6.091560 4.152819 35 H 6.455624 4.891415 5.748382 4.940921 6.582733 36 H 6.208031 5.794530 4.341406 6.430614 6.653064 37 H 7.054617 4.629040 5.957239 5.383774 7.647077 38 H 3.702241 5.725631 5.152479 5.656115 3.169620 39 H 4.720161 7.344007 3.376333 7.484914 4.333997 40 H 5.113082 8.550806 2.165304 10.020294 6.412704 41 H 5.821053 9.491549 2.147123 9.899200 5.615850 42 H 1.080712 7.014811 5.213912 8.232108 3.158055 43 H 7.691028 1.079840 9.873215 2.951862 8.542326 44 H 3.144070 8.542287 6.316847 8.513519 1.081194 45 H 9.029000 2.735620 11.396909 2.167918 9.443243 46 H 7.407838 4.055269 8.918995 2.150473 7.064151 47 H 10.753248 5.077789 13.250783 3.414148 10.783777 48 H 9.452009 5.912820 11.208964 3.415002 8.790931 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831094 6.161161 8.101643 7.543414 8.420619 33 H 5.753371 4.996352 6.856487 6.232685 7.070320 34 H 7.117415 6.553026 8.336076 7.858317 8.671114 35 H 6.285647 4.731341 7.230718 5.922875 7.081772 36 H 7.731041 6.403126 8.795899 7.649491 8.767223 37 H 6.553297 5.577675 7.656598 6.836495 7.786929 38 H 6.978580 5.312997 7.832428 6.386058 7.580457 39 H 8.873564 7.092418 9.763117 8.169981 9.456326 40 H 11.188944 10.286187 12.429107 11.619816 12.634217 41 H 11.280963 9.559382 12.219591 10.642997 11.935767 42 H 9.202460 8.555367 10.313721 9.738860 10.565164 43 H 2.923118 4.331287 4.262450 5.333449 5.311677 44 H 9.619129 8.170858 10.320263 8.979320 10.031813 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388487 3.254111 0.000000 34 H 10.032178 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050941 2.499862 4.737025 4.549364 1.775348 37 H 9.100891 2.477808 4.869334 4.902254 1.773625 38 H 8.746985 4.050810 2.622736 3.475658 3.514519 39 H 10.606930 4.337830 4.556490 4.591403 3.577350 40 H 13.994367 4.506905 6.160136 4.655486 6.452806 41 H 13.083751 5.824361 6.625312 6.122600 5.582450 42 H 11.832902 4.954396 3.585674 2.555282 6.887871 43 H 6.648888 5.159655 4.729053 5.470122 5.943553 44 H 11.002290 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864603 5.939133 7.127631 6.753674 46 H 4.603572 5.596179 4.531198 6.060529 3.866378 47 H 2.682162 8.978484 7.733200 9.167170 8.252325 48 H 2.681942 8.070492 6.731962 8.385291 6.132792 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842630 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946893 6.149106 6.084097 4.957010 0.000000 41 H 4.553043 6.318486 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380119 4.748300 43 H 6.824789 5.582182 6.726575 8.406955 9.393128 44 H 7.344236 8.397216 3.696229 4.729293 7.238564 45 H 8.043306 6.772247 7.496552 9.374206 11.223475 46 H 5.570020 4.956478 4.420878 6.082793 9.537916 47 H 9.782846 8.574490 8.855654 10.817121 13.327631 48 H 7.892366 7.243020 6.477581 8.146213 11.963316 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691128 0.000000 44 H 5.901002 4.174065 9.359462 0.000000 45 H 11.715425 9.233423 2.257620 10.081316 0.000000 46 H 8.546948 8.024709 4.805787 7.450265 4.302904 47 H 13.267615 11.113169 4.708523 11.232301 2.452907 48 H 10.589113 10.151393 6.355255 8.959155 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349534093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.chk" B after Tr= 0.000000 -0.000000 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000675 -0.000003315 -0.000002360 2 9 0.000000426 -0.000002846 -0.000000828 3 9 -0.000000092 0.000000821 -0.000000193 4 8 -0.000000297 0.000001558 0.000000620 5 7 -0.000000176 -0.000001283 0.000003219 6 7 0.000000151 -0.000000158 -0.000001445 7 7 -0.000000500 0.000000306 0.000004005 8 7 -0.000000486 -0.000001506 0.000005815 9 7 -0.000000443 0.000003467 0.000000006 10 6 0.000000027 -0.000000091 0.000000114 11 6 0.000000200 -0.000000418 -0.000001799 12 6 0.000000063 -0.000001643 0.000001474 13 6 -0.000000071 0.000000191 -0.000000038 14 6 0.000000227 0.000001064 -0.000003137 15 6 0.000000414 -0.000001105 -0.000001882 16 6 0.000000247 -0.000001252 -0.000000359 17 6 -0.000000283 0.000001807 0.000000384 18 6 0.000000262 -0.000000997 -0.000001676 19 6 0.000000199 -0.000001055 -0.000000460 20 6 -0.000000252 0.000002068 0.000000319 21 6 -0.000000246 -0.000002259 0.000004282 22 6 0.000000599 -0.000002832 -0.000002070 23 6 -0.000000082 0.000000630 -0.000000208 24 6 0.000000188 -0.000000098 -0.000001267 25 6 -0.000000562 -0.000000008 0.000005621 26 6 0.000000285 -0.000000940 -0.000001496 27 6 -0.000000147 0.000001706 -0.000000773 28 6 0.000000126 -0.000000058 -0.000001085 29 6 -0.000000294 0.000002611 -0.000000444 30 6 -0.000000188 0.000001762 -0.000000630 31 6 -0.000000259 0.000002701 -0.000000295 32 1 0.000000447 -0.000001600 -0.000002316 33 1 0.000000021 -0.000001610 0.000001557 34 1 0.000000243 -0.000002862 0.000000993 35 1 0.000000023 0.000002235 -0.000002693 36 1 0.000000178 0.000001511 -0.000003167 37 1 0.000000406 0.000000734 -0.000004463 38 1 -0.000000396 0.000001599 0.000001934 39 1 -0.000000444 0.000002919 0.000000718 40 1 0.000000359 -0.000002177 -0.000000835 41 1 -0.000000496 0.000003342 0.000000586 42 1 0.000000038 -0.000003586 0.000003788 43 1 0.000000729 -0.000003785 -0.000002292 44 1 -0.000000875 0.000001068 0.000006626 45 1 0.000000529 -0.000002287 -0.000001945 46 1 -0.000000217 0.000002355 -0.000000575 47 1 0.000000245 -0.000000685 -0.000001337 48 1 -0.000000497 0.000004001 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 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 19 20 21 115 DE= 9.09D-11 DEPred=-2.93D-12 R=-3.10D+01 Trust test=-3.10D+01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00242 0.00308 0.00369 0.00534 Eigenvalues --- 0.00702 0.00962 0.01412 0.01438 0.01479 Eigenvalues --- 0.01746 0.01765 0.01967 0.02007 0.02028 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02134 Eigenvalues --- 0.02145 0.02159 0.02162 0.02170 0.02192 Eigenvalues --- 0.02202 0.02228 0.02236 0.02286 0.02407 Eigenvalues --- 0.02446 0.02699 0.02939 0.03751 0.04749 Eigenvalues --- 0.04814 0.04926 0.05357 0.05505 0.05599 Eigenvalues --- 0.05623 0.05827 0.05884 0.06507 0.07240 Eigenvalues --- 0.07951 0.08235 0.08282 0.09413 0.12572 Eigenvalues --- 0.14008 0.14844 0.15610 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16035 Eigenvalues --- 0.16058 0.16112 0.16113 0.16464 0.17161 Eigenvalues --- 0.17759 0.18796 0.19523 0.20275 0.21988 Eigenvalues --- 0.22452 0.22739 0.23075 0.23984 0.24053 Eigenvalues --- 0.24293 0.24422 0.24897 0.24963 0.25023 Eigenvalues --- 0.25125 0.25633 0.25778 0.26229 0.26541 Eigenvalues --- 0.27765 0.28432 0.29065 0.29405 0.30655 Eigenvalues --- 0.31531 0.32188 0.33150 0.34413 0.34445 Eigenvalues --- 0.34558 0.34686 0.34759 0.34871 0.35159 Eigenvalues --- 0.35390 0.35435 0.35470 0.35542 0.35626 Eigenvalues --- 0.35664 0.35703 0.35873 0.36053 0.36191 Eigenvalues --- 0.36281 0.40891 0.41301 0.41383 0.41848 Eigenvalues --- 0.42264 0.42864 0.43980 0.44435 0.45289 Eigenvalues --- 0.45667 0.46292 0.46374 0.46978 0.47159 Eigenvalues --- 0.47211 0.48244 0.48605 0.49529 0.50885 Eigenvalues --- 0.51329 0.53127 0.53749 0.55581 0.59858 Eigenvalues --- 0.62058 0.63663 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.94182136D-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= 4.93240230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 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A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13032 -0.00000 0.00000 -0.00000 -0.00000 2.13032 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15706 -0.00000 0.00000 -0.00000 -0.00000 2.15706 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A72 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A75 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09776 0.00000 0.00000 -0.00000 -0.00000 2.09776 A77 2.09274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.10363 D12 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D13 2.13350 0.00000 0.00000 0.00000 0.00000 2.13350 D14 -2.05850 0.00000 0.00000 0.00000 0.00000 -2.05850 D15 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D16 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D17 -3.13812 -0.00000 0.00000 -0.00000 -0.00000 -3.13812 D18 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D19 0.02224 -0.00000 0.00000 0.00000 0.00000 0.02224 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 -0.00000 -0.00000 -3.11144 D22 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D26 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 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D48 -3.10262 -0.00000 0.00000 -0.00000 -0.00000 -3.10262 D49 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04334 D50 1.12337 -0.00000 0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 -0.00000 0.00000 -0.00000 -0.00000 -2.01385 D52 -0.99257 0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15339 0.00000 0.00000 -0.00000 -0.00000 2.15339 D54 1.12846 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08207 0.00000 0.00000 -0.00000 -0.00000 -1.08207 D58 3.09581 0.00000 0.00000 -0.00000 -0.00000 3.09581 D59 1.00950 0.00000 0.00000 -0.00000 -0.00000 1.00950 D60 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05672 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96117 -0.00000 0.00000 -0.00000 -0.00000 1.96117 D64 -1.22126 -0.00000 0.00000 -0.00000 -0.00000 -1.22126 D65 -2.13085 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13612 D105 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13693 0.00000 0.00000 0.00000 0.00000 3.13694 D112 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.350642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779810 2.571933 2 9 0 -3.577692 -1.139207 1.743114 3 9 0 -7.049520 -1.127855 -1.420457 4 8 0 -0.882469 0.274160 -1.279911 5 7 0 -2.122120 2.064590 0.712164 6 7 0 1.551499 -1.020742 0.240375 7 7 0 -1.799241 2.770887 -0.407746 8 7 0 -3.447462 3.818505 0.734401 9 7 0 8.667863 0.997773 -1.656622 10 6 0 -1.573646 -0.217559 -0.146183 11 6 0 -0.893208 -1.575614 0.259519 12 6 0 -1.443057 0.809674 1.014517 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817700 -2.546686 -0.933207 15 6 0 0.479824 -1.401660 0.870026 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547704 -0.259431 -1.777331 18 6 0 2.665979 -0.992371 1.062384 19 6 0 -5.327033 -1.140547 0.184226 20 6 0 -4.884657 -0.475829 -2.111445 21 6 0 -3.105015 2.705782 1.373429 22 6 0 2.426221 -1.373320 2.361537 23 6 0 -5.752035 -0.912984 -1.119039 24 6 0 3.961031 -0.571659 0.497263 25 6 0 -2.625292 3.807667 -0.347717 26 6 0 5.140655 -0.577543 1.264739 27 6 0 4.032657 -0.150479 -0.843011 28 6 0 6.350611 -0.175555 0.717266 29 6 0 5.237879 0.253479 -1.401959 30 6 0 6.408403 0.244295 -0.624109 31 6 0 7.654301 0.659649 -1.193578 32 1 0 -1.532782 -2.017349 1.027971 33 1 0 -0.384591 1.023913 1.175021 34 1 0 -1.874200 0.421605 1.936215 35 1 0 -0.168684 -2.145073 -1.712383 36 1 0 -1.810730 -2.717977 -1.355550 37 1 0 -0.414597 -3.508376 -0.604828 38 1 0 -1.072616 1.231534 -1.347331 39 1 0 -2.850943 0.073845 -2.536593 40 1 0 -6.007275 -1.482870 0.954273 41 1 0 -5.250598 -0.311706 -3.118329 42 1 0 -3.526822 2.336757 2.297463 43 1 0 3.115724 -1.435897 3.190225 44 1 0 -2.626788 4.576575 -1.107823 45 1 0 5.120115 -0.901424 2.299387 46 1 0 3.127980 -0.143647 -1.438548 47 1 0 7.252028 -0.185659 1.319910 48 1 0 5.279126 0.576720 -2.436350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154512 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346107 8.760557 3.148372 4.820512 7 N 6.013199 4.803948 6.617492 2.799070 1.362829 8 N 7.242635 5.060966 6.487273 4.816537 2.198464 9 N 9.384216 12.887145 15.862225 9.585112 11.098332 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433465 2.951292 14 C 3.921290 4.094050 6.409842 2.842810 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520530 17 C 6.310322 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282387 10.028648 4.436433 5.691533 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043822 3.891533 6.169416 4.229978 1.347027 22 C 1.723894 6.040217 10.205557 5.188619 5.935239 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662023 11.190140 5.228122 6.633303 25 C 7.157718 5.454375 6.714457 4.048715 2.101155 26 C 4.723088 8.749508 12.494539 6.593836 7.748168 27 C 4.999937 8.098336 11.140168 4.952743 6.723568 28 C 6.100935 10.027572 13.602950 7.517208 8.763871 29 C 6.319801 9.462841 12.364813 6.121600 7.868877 30 C 6.794755 10.355671 13.551113 7.320368 8.824337 31 C 8.222136 11.748094 14.813811 8.545906 10.059031 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614709 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957173 6.961742 2.559143 5.235991 36 H 4.789107 3.900820 5.475183 3.133731 5.219708 37 H 3.803855 4.596844 7.096079 3.870688 5.975622 38 H 5.272829 4.631055 6.426153 0.978400 2.457023 39 H 6.527047 4.507279 4.507537 2.343985 3.879262 40 H 6.968349 2.577450 2.617566 5.860236 5.266643 41 H 8.409055 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520258 6.183516 4.903521 2.135518 43 H 2.455651 6.854485 11.166264 6.236342 6.769726 44 H 8.089687 6.457726 7.224874 4.645755 3.142787 45 H 4.451947 8.718820 12.727471 7.086917 7.985391 46 H 4.934414 7.488669 10.224994 4.035274 6.088138 47 H 6.797116 10.879853 14.592177 8.552225 9.659587 48 H 7.142877 9.942613 12.487319 6.276476 8.179568 6 7 8 9 10 6 N 0.000000 7 N 5.101370 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636467 10.689429 12.667068 0.000000 10 C 3.249779 3.008341 4.536124 10.423386 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459496 1.555469 13 C 4.698920 3.474841 4.471523 11.875761 1.542525 14 C 3.052688 5.432874 7.086058 10.151967 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544670 4.370978 4.767715 12.973163 2.584762 17 C 5.536479 3.757088 4.790450 12.280684 2.561114 18 C 1.385124 6.021759 7.786287 6.883042 4.476091 19 C 6.879804 5.300478 5.331762 14.276493 3.879303 20 C 6.874016 4.792030 5.348428 13.639984 3.858983 21 C 6.070743 2.209495 1.328074 12.275959 3.633212 22 C 2.321374 6.534364 8.006421 7.792675 4.860389 23 C 7.429753 5.449901 5.579722 14.555873 4.346148 24 C 2.464449 6.721041 8.614844 5.408938 5.583194 25 C 6.411317 1.326980 1.359066 11.710854 4.165215 26 C 3.758695 7.884881 9.662415 4.843259 6.870381 27 C 2.843805 6.537191 8.613549 4.844128 5.649841 28 C 4.896248 8.738837 10.580881 3.518763 7.971271 29 C 4.232056 7.539686 9.628530 3.519036 6.942314 30 C 5.092854 8.590455 10.571594 2.595953 8.009671 31 C 6.490310 9.718247 11.702334 1.164493 9.328534 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966922 2.749237 4.169541 9.485030 2.168106 34 H 4.085542 3.319472 3.931722 11.152378 2.198919 35 H 2.834857 5.341111 7.231971 9.378974 2.853457 36 H 4.090497 5.570107 7.054955 11.121976 2.787628 37 H 3.281497 6.433136 8.042077 10.193269 3.518982 38 H 3.805200 1.944328 4.082391 9.748192 1.947732 39 H 5.318945 3.593342 5.007766 11.589257 2.725888 40 H 7.606463 6.136538 5.891144 15.110594 4.740157 41 H 7.619196 5.362975 5.929037 14.056133 4.728900 42 H 6.426022 3.239006 2.155235 12.889454 4.038667 43 H 3.364635 7.402655 8.758722 7.761503 5.882700 44 H 7.113767 2.106051 2.154522 11.860782 5.001757 45 H 4.121745 8.288059 9.906073 5.643002 7.159254 46 H 2.464421 5.816750 7.978521 5.660450 4.876573 47 H 5.861637 9.677368 11.439198 3.502120 8.946674 48 H 4.859213 7.683287 9.834438 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487074 5.952247 4.305148 2.232442 19 C 4.455756 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642331 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601767 7.088206 5.365002 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732923 8.383771 6.649097 4.749560 27 C 5.245067 5.861377 7.107409 5.410722 4.137943 28 C 7.392064 7.861316 9.489635 7.728584 5.999401 29 C 6.610319 7.126262 8.378308 6.688101 5.526345 30 C 7.576700 8.040533 9.494646 7.752528 6.331640 31 C 8.953647 9.362698 10.795379 9.062185 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162670 35 H 2.176607 4.217884 3.561224 1.090702 2.764429 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752839 3.809387 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987603 40 H 5.161877 5.107982 3.433495 5.623697 6.488154 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.527999 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385580 6.903185 8.649377 6.958031 4.881148 46 H 4.593900 5.274536 6.268408 4.647404 3.731601 47 H 8.330743 8.757194 10.470483 8.704683 6.895202 48 H 7.070924 7.559795 8.627084 7.013302 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349224 6.861301 4.598458 5.043226 22 C 6.704258 7.352466 1.374921 8.056538 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851902 1.474285 9.310733 9.222837 25 C 4.978010 4.408619 7.281916 5.662790 5.154009 26 C 9.169216 9.211024 2.517350 10.538358 10.579029 27 C 8.161640 7.638501 2.491409 9.467800 9.012950 28 C 10.367328 10.208168 3.789829 11.729566 11.589781 29 C 9.484158 8.808544 3.773566 10.773888 10.173544 30 C 10.516458 10.035324 4.287113 11.844478 11.413323 31 C 11.863789 11.254794 5.718557 13.177788 12.623678 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658424 5.485827 5.770674 34 H 2.899344 4.129752 4.834888 4.175146 5.123650 35 H 4.565930 3.870095 4.130784 5.587017 5.018568 36 H 3.364286 3.039643 5.372620 4.150130 3.879128 37 H 4.545045 4.663343 4.312752 5.510104 5.607823 38 H 4.046104 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831623 7.138578 4.449514 5.403039 43 H 7.626202 8.394162 2.219616 8.966794 9.645493 44 H 5.868317 4.968227 7.983504 6.453387 5.624235 45 H 9.290555 9.600149 2.749769 10.661800 10.942213 46 H 7.405569 6.685278 2.681126 8.666860 8.047701 47 H 11.295332 11.235327 4.663577 12.666269 12.615765 48 H 9.823514 8.890804 4.640229 11.059251 10.223302 21 22 23 24 25 21 C 0.000000 22 C 6.943342 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838258 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714543 7.954379 0.000000 26 C 8.875986 3.033873 11.155520 1.407326 9.063114 27 C 8.001074 3.787494 9.818238 1.406719 7.761477 28 C 9.906640 4.420307 12.263355 2.432158 9.877605 29 C 9.128004 4.971499 11.055265 2.432744 8.693281 30 C 10.027672 5.233406 12.225404 2.812986 9.715023 31 C 11.248959 6.641132 13.498466 4.244445 10.784041 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880104 6.150101 4.678636 3.884426 34 H 2.655013 4.679346 5.114031 6.091558 4.152819 35 H 6.455624 4.891417 5.748383 4.940923 6.582732 36 H 6.208032 5.794531 4.341408 6.430616 6.653065 37 H 7.054617 4.629042 5.957241 5.383775 7.647076 38 H 3.702241 5.725630 5.152479 5.656115 3.169620 39 H 4.720161 7.344006 3.376333 7.484915 4.333996 40 H 5.113083 8.550804 2.165304 10.020294 6.412704 41 H 5.821053 9.491549 2.147123 9.899201 5.615849 42 H 1.080712 7.014806 5.213912 8.232105 3.158055 43 H 7.691023 1.079840 9.873214 2.951863 8.542322 44 H 3.144070 8.542284 6.316847 8.513517 1.081194 45 H 9.028958 2.735620 11.396904 2.167918 9.443200 46 H 7.407881 4.055270 8.919005 2.150473 7.064201 47 H 10.753216 5.077789 13.250779 3.414148 10.783743 48 H 9.452045 5.912821 11.208972 3.415002 8.790975 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727668 2.459370 2.459165 1.431460 32 H 6.831096 6.161160 8.101644 7.543413 8.420619 33 H 5.753352 4.996371 6.856472 6.232701 7.070321 34 H 7.117400 6.553040 8.336064 7.858330 8.671114 35 H 6.285658 4.731330 7.230727 5.922866 7.081772 36 H 7.731050 6.403117 8.795906 7.649483 8.767223 37 H 6.553312 5.577658 7.656610 6.836480 7.786927 38 H 6.978568 5.313014 7.832418 6.386073 7.580458 39 H 8.873561 7.092425 9.763114 8.169988 9.456328 40 H 11.188939 10.286191 12.429103 11.619821 12.634218 41 H 11.280962 9.559387 12.219590 10.643002 11.935769 42 H 9.202436 8.555387 10.313701 9.738879 10.565164 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619104 8.170885 10.320241 8.979347 10.031815 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148141 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388488 3.254112 0.000000 34 H 10.032179 2.624876 1.777956 0.000000 35 H 8.326748 3.063759 4.292574 4.775866 0.000000 36 H 10.050940 2.499862 4.737025 4.549365 1.775348 37 H 9.100889 2.477809 4.869334 4.902255 1.773625 38 H 8.746987 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337829 4.556490 4.591403 3.577350 40 H 13.994368 4.506904 6.160136 4.655486 6.452807 41 H 13.083754 5.824361 6.625312 6.122599 5.582451 42 H 11.832902 4.954397 3.585674 2.555282 6.887871 43 H 6.648890 5.159655 4.729050 5.470118 5.943555 44 H 11.002293 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864607 5.939099 7.127604 6.753692 46 H 4.603572 5.596176 4.531235 6.060557 3.866354 47 H 2.682162 8.978486 7.733176 9.167150 8.252338 48 H 2.681942 8.070490 6.731989 8.385312 6.132775 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204868 4.743397 2.432496 0.000000 40 H 4.946895 6.149108 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468371 7.230134 4.530913 5.380120 4.748301 43 H 6.824789 5.582183 6.726574 8.406955 9.393125 44 H 7.344236 8.397216 3.696229 4.729292 7.238564 45 H 8.043322 6.772274 7.496531 9.374199 11.223467 46 H 5.570002 4.956445 4.420911 6.082806 9.537925 47 H 9.782858 8.574509 8.855638 10.817116 13.327625 48 H 7.892352 7.242995 6.477606 8.146224 11.963323 41 42 43 44 45 41 H 0.000000 42 H 6.270293 0.000000 43 H 10.538359 7.691122 0.000000 44 H 5.901000 4.174065 9.359459 0.000000 45 H 11.715421 9.233382 2.257618 10.081272 0.000000 46 H 8.546957 8.024748 4.805789 7.450318 4.302904 47 H 13.267611 11.113137 4.708523 11.232265 2.452906 48 H 10.589121 10.151426 6.355257 8.959202 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349373283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2528 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1648 1444. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 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 0.000000707 -0.000003341 -0.000002385 2 9 0.000000435 -0.000002857 -0.000000824 3 9 -0.000000098 0.000000822 -0.000000203 4 8 -0.000000252 0.000001549 0.000000596 5 7 -0.000000294 -0.000001329 0.000003292 6 7 0.000000241 -0.000000083 -0.000001511 7 7 -0.000000435 0.000000180 0.000004176 8 7 -0.000000437 -0.000001500 0.000005736 9 7 -0.000000473 0.000003445 0.000000026 10 6 0.000000021 -0.000000048 0.000000165 11 6 0.000000220 -0.000000468 -0.000001837 12 6 0.000000020 -0.000001489 0.000001414 13 6 -0.000000070 0.000000144 0.000000016 14 6 0.000000213 0.000001058 -0.000003152 15 6 0.000000298 -0.000001075 -0.000001755 16 6 0.000000145 -0.000001232 -0.000000437 17 6 -0.000000240 0.000001818 0.000000403 18 6 0.000000328 -0.000001090 -0.000001583 19 6 0.000000252 -0.000001036 -0.000000495 20 6 -0.000000344 0.000002047 0.000000301 21 6 -0.000000033 -0.000002364 0.000004142 22 6 0.000000587 -0.000002742 -0.000002112 23 6 -0.000000021 0.000000607 -0.000000092 24 6 0.000000161 -0.000000097 -0.000001309 25 6 -0.000000749 0.000000172 0.000005621 26 6 0.000000228 -0.000000947 -0.000001509 27 6 -0.000000156 0.000001687 -0.000000720 28 6 0.000000128 -0.000000086 -0.000001033 29 6 -0.000000395 0.000002625 -0.000000456 30 6 -0.000000209 0.000001743 -0.000000601 31 6 -0.000000107 0.000002768 -0.000000380 32 1 0.000000472 -0.000001615 -0.000002297 33 1 0.000000028 -0.000001643 0.000001560 34 1 0.000000261 -0.000002868 0.000000964 35 1 0.000000023 0.000002238 -0.000002688 36 1 0.000000168 0.000001515 -0.000003176 37 1 0.000000403 0.000000724 -0.000004455 38 1 -0.000000416 0.000001606 0.000001940 39 1 -0.000000427 0.000002929 0.000000696 40 1 0.000000372 -0.000002170 -0.000000858 41 1 -0.000000494 0.000003343 0.000000572 42 1 0.000000014 -0.000003582 0.000003808 43 1 0.000000730 -0.000003778 -0.000002332 44 1 -0.000000864 0.000001063 0.000006622 45 1 0.000000502 -0.000002326 -0.000001929 46 1 -0.000000216 0.000002371 -0.000000580 47 1 0.000000263 -0.000000704 -0.000001340 48 1 -0.000000489 0.000004017 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001810 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 0.000000031 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 19 20 21 116 DE= -4.09D-11 DEPred=-1.35D-12 R= 3.03D+01 Trust test= 3.03D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00242 0.00307 0.00367 0.00534 Eigenvalues --- 0.00702 0.00962 0.01411 0.01447 0.01482 Eigenvalues --- 0.01747 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02135 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02938 0.03752 0.04685 Eigenvalues --- 0.04813 0.04918 0.05354 0.05504 0.05603 Eigenvalues --- 0.05623 0.05834 0.05889 0.06508 0.07255 Eigenvalues --- 0.07940 0.08232 0.08290 0.09413 0.12573 Eigenvalues --- 0.14025 0.14828 0.15581 0.15992 0.16001 Eigenvalues --- 0.16003 0.16004 0.16010 0.16014 0.16036 Eigenvalues --- 0.16056 0.16110 0.16114 0.16466 0.17194 Eigenvalues --- 0.17764 0.18792 0.19465 0.20263 0.21983 Eigenvalues --- 0.22452 0.22735 0.23055 0.23978 0.24039 Eigenvalues --- 0.24290 0.24425 0.24899 0.24962 0.25019 Eigenvalues --- 0.25121 0.25630 0.25777 0.26222 0.26538 Eigenvalues --- 0.27757 0.28432 0.29020 0.29417 0.30613 Eigenvalues --- 0.31408 0.32165 0.33122 0.34415 0.34447 Eigenvalues --- 0.34558 0.34684 0.34755 0.34866 0.35153 Eigenvalues --- 0.35373 0.35435 0.35468 0.35542 0.35630 Eigenvalues --- 0.35665 0.35698 0.35866 0.36030 0.36187 Eigenvalues --- 0.36276 0.40890 0.41231 0.41414 0.41809 Eigenvalues --- 0.42237 0.42853 0.43989 0.44350 0.45306 Eigenvalues --- 0.45684 0.46291 0.46360 0.46942 0.47158 Eigenvalues --- 0.47213 0.48245 0.48552 0.49536 0.50854 Eigenvalues --- 0.51323 0.53075 0.53730 0.55602 0.59855 Eigenvalues --- 0.62018 0.63631 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.44845059D-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: 0.17339 0.82661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 -0.00000 0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62404 0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 -0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 -0.00000 0.00000 0.00000 1.55794 A2 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 -0.00000 0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 0.00000 -0.00000 0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 0.00000 1.87310 A24 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.99849 0.00000 0.00000 -0.00000 0.00000 1.99849 A46 2.07733 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 -0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04637 0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 -0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 -0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 0.00000 -0.00000 0.00000 -0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21038 -0.00000 -0.00000 0.00000 -0.00000 2.21038 A57 1.92706 0.00000 -0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25214 -0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 0.00000 2.08419 A62 2.13032 0.00000 0.00000 -0.00000 0.00000 2.13032 A63 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A64 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00296 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15706 0.00000 0.00000 -0.00000 0.00000 2.15706 A69 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 0.00000 -0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 0.00000 2.07091 A72 2.11159 0.00000 -0.00000 0.00000 -0.00000 2.11159 A73 2.07513 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-0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.099990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779810 2.571936 2 9 0 -3.577692 -1.139201 1.743117 3 9 0 -7.049520 -1.127858 -1.420455 4 8 0 -0.882469 0.274155 -1.279913 5 7 0 -2.122118 2.064592 0.712157 6 7 0 1.551499 -1.020742 0.240378 7 7 0 -1.799239 2.770885 -0.407755 8 7 0 -3.447458 3.818509 0.734389 9 7 0 8.667860 0.997781 -1.656620 10 6 0 -1.573646 -0.217560 -0.146183 11 6 0 -0.893208 -1.575615 0.259523 12 6 0 -1.443056 0.809676 1.014514 13 6 0 -3.058494 -0.466917 -0.481489 14 6 0 -0.817701 -2.546690 -0.933200 15 6 0 0.479823 -1.401659 0.870030 16 6 0 -3.987531 -0.910852 0.464964 17 6 0 -3.547704 -0.259437 -1.777331 18 6 0 2.665979 -0.992371 1.062386 19 6 0 -5.327033 -1.140546 0.184229 20 6 0 -4.884657 -0.475836 -2.111445 21 6 0 -3.105012 2.705787 1.373420 22 6 0 2.426221 -1.373320 2.361540 23 6 0 -5.752035 -0.912987 -1.119037 24 6 0 3.961030 -0.571659 0.497265 25 6 0 -2.625289 3.807666 -0.347730 26 6 0 5.140661 -0.577572 1.264731 27 6 0 4.032650 -0.150448 -0.843000 28 6 0 6.350616 -0.175581 0.717258 29 6 0 5.237871 0.253512 -1.401948 30 6 0 6.408401 0.244299 -0.624107 31 6 0 7.654298 0.659656 -1.193576 32 1 0 -1.532783 -2.017347 1.027976 33 1 0 -0.384590 1.023915 1.175017 34 1 0 -1.874200 0.421610 1.936212 35 1 0 -0.168684 -2.145080 -1.712377 36 1 0 -1.810730 -2.717982 -1.355543 37 1 0 -0.414598 -3.508380 -0.604818 38 1 0 -1.072615 1.231529 -1.347336 39 1 0 -2.850943 0.073836 -2.536595 40 1 0 -6.007276 -1.482866 0.954277 41 1 0 -5.250598 -0.311716 -3.118329 42 1 0 -3.526820 2.336765 2.297456 43 1 0 3.115725 -1.435894 3.190228 44 1 0 -2.626785 4.576572 -1.107838 45 1 0 5.120125 -0.901480 2.299370 46 1 0 3.127969 -0.143594 -1.438530 47 1 0 7.252038 -0.185709 1.319895 48 1 0 5.279113 0.576778 -2.436332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665516 4.289582 6.325971 0.000000 5 N 5.154516 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346107 8.760557 3.148371 4.820510 7 N 6.013203 4.803948 6.617492 2.799070 1.362829 8 N 7.242639 5.060966 6.487276 4.816537 2.198464 9 N 9.384216 12.887143 15.862224 9.585109 11.098325 10 C 3.910796 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742056 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921288 4.094051 6.409842 2.842810 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337040 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310324 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282387 10.028648 4.436433 5.691534 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696607 21 C 6.043826 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040218 10.205558 5.188621 5.935242 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662023 11.190139 5.228121 6.633302 25 C 7.157722 5.454375 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494541 6.593841 7.748182 27 C 4.999936 8.098329 11.140165 4.952734 6.723547 28 C 6.100935 10.027575 13.602951 7.517212 8.763882 29 C 6.319800 9.462835 12.364809 6.121591 7.868856 30 C 6.794755 10.355669 13.551112 7.320366 8.824331 31 C 8.222136 11.748092 14.813810 8.545903 10.059025 32 H 2.777836 2.337567 6.100852 3.316661 4.136336 33 H 3.336462 3.898425 7.469130 2.614710 2.077559 34 H 3.494504 2.318470 6.360189 3.368789 2.063774 35 H 4.399891 4.957174 6.961743 2.559142 5.235991 36 H 4.789106 3.900820 5.475183 3.133731 5.219708 37 H 3.803852 4.596844 7.096079 3.870688 5.975622 38 H 5.272831 4.631055 6.426153 0.978400 2.457023 39 H 6.527048 4.507278 4.507537 2.343984 3.879262 40 H 6.968350 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952679 3.520259 6.183518 4.903521 2.135518 43 H 2.455652 6.854487 11.166265 6.236344 6.769729 44 H 8.089691 6.457726 7.224876 4.645755 3.142787 45 H 4.451947 8.718828 12.727475 7.086927 7.985419 46 H 4.934414 7.488658 10.224988 4.035255 6.088099 47 H 6.797116 10.879858 14.592180 8.552232 9.659607 48 H 7.142876 9.942604 12.487313 6.276462 8.179535 6 7 8 9 10 6 N 0.000000 7 N 5.101368 0.000000 8 N 6.975096 2.262440 0.000000 9 N 7.636467 10.689421 12.667058 0.000000 10 C 3.249778 3.008341 4.536125 10.423383 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594033 2.448685 3.626179 10.459491 1.555469 13 C 4.698920 3.474841 4.471524 11.875759 1.542525 14 C 3.052689 5.432874 7.086059 10.151969 2.572100 15 C 1.300018 4.923108 6.533919 8.898607 2.579053 16 C 5.544670 4.370978 4.767716 12.973161 2.584762 17 C 5.536479 3.757089 4.790452 12.280682 2.561114 18 C 1.385124 6.021759 7.786287 6.883042 4.476091 19 C 6.879804 5.300478 5.331763 14.276491 3.879303 20 C 6.874015 4.792030 5.348430 13.639982 3.858983 21 C 6.070741 2.209495 1.328074 12.275950 3.633213 22 C 2.321374 6.534367 8.006423 7.792675 4.860390 23 C 7.429753 5.449902 5.579724 14.555872 4.346148 24 C 2.464449 6.721039 8.614842 5.408938 5.583194 25 C 6.411315 1.326980 1.359066 11.710844 4.165216 26 C 3.758695 7.884896 9.662431 4.843259 6.870386 27 C 2.843806 6.537167 8.613523 4.844128 5.649832 28 C 4.896247 8.738848 10.580893 3.518763 7.971274 29 C 4.232056 7.539662 9.628503 3.519036 6.942306 30 C 5.092854 8.590449 10.571587 2.595953 8.009669 31 C 6.490310 9.718239 11.702324 1.164493 9.328531 32 H 3.335615 5.005945 6.148933 10.970468 2.149315 33 H 2.966920 2.749237 4.169540 9.485025 2.168106 34 H 4.085541 3.319472 3.931722 11.152374 2.198918 35 H 2.834858 5.341111 7.231972 9.378976 2.853457 36 H 4.090497 5.570107 7.054956 11.121978 2.787628 37 H 3.281499 6.433136 8.042078 10.193273 3.518982 38 H 3.805198 1.944328 4.082392 9.748187 1.947732 39 H 5.318944 3.593342 5.007767 11.589255 2.725888 40 H 7.606463 6.136538 5.891145 15.110592 4.740157 41 H 7.619196 5.362976 5.929039 14.056131 4.728900 42 H 6.426021 3.239006 2.155235 12.889445 4.038668 43 H 3.364635 7.402658 8.758725 7.761502 5.882701 44 H 7.113765 2.106051 2.154522 11.860771 5.001758 45 H 4.121744 8.288088 9.906106 5.643002 7.159263 46 H 2.464423 5.816705 7.978475 5.660450 4.876557 47 H 5.861637 9.677388 11.439222 3.502120 8.946680 48 H 4.859213 7.683248 9.834396 3.502684 7.268842 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831273 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487074 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853861 5.853040 20 C 4.771023 4.823772 2.447796 4.713473 6.206769 21 C 4.946033 2.546792 3.675446 6.175825 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601766 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732933 8.383774 6.649090 4.749559 27 C 5.245067 5.861360 7.107402 5.410731 4.137943 28 C 7.392063 7.861324 9.489638 7.728579 5.999401 29 C 6.610319 7.126247 8.378302 6.688110 5.526346 30 C 7.576700 8.040529 9.494645 7.752529 6.331639 31 C 8.953647 9.362693 10.795377 9.062187 7.744713 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169099 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162670 35 H 2.176607 4.217883 3.561224 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809387 3.776302 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623698 6.488154 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975235 6.451713 5.662734 43 H 4.967906 5.528001 7.248545 5.805890 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385579 6.903206 8.649384 6.958018 4.881147 46 H 4.593901 5.274506 6.268396 4.647423 3.731602 47 H 8.330742 8.757209 10.470489 8.704674 6.895201 48 H 7.070925 7.559771 8.627074 7.013316 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871029 0.000000 19 C 1.387746 2.791072 8.042472 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349226 6.861301 4.598459 5.043227 22 C 6.704259 7.352467 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222837 25 C 4.978011 4.408621 7.281916 5.662791 5.154010 26 C 9.169219 9.211028 2.517350 10.538360 10.579031 27 C 8.161634 7.638495 2.491409 9.467795 9.012945 28 C 10.367331 10.208170 3.789829 11.729568 11.589783 29 C 9.484152 8.808539 3.773565 10.773883 10.173539 30 C 10.516456 10.035323 4.287112 11.844476 11.413322 31 C 11.863787 11.254792 5.718557 13.177786 12.623677 32 H 2.750836 3.875552 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658424 5.485827 5.770675 34 H 2.899344 4.129751 4.834888 4.175145 5.123650 35 H 4.565931 3.870096 4.130783 5.587018 5.018568 36 H 3.364287 3.039642 5.372619 4.150131 3.879127 37 H 4.545045 4.663343 4.312751 5.510104 5.607822 38 H 4.046104 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757299 4.831624 7.138578 4.449516 5.403041 43 H 7.626203 8.394163 2.219616 8.966795 9.645493 44 H 5.868318 4.968228 7.983504 6.453388 5.624236 45 H 9.290562 9.600155 2.749768 10.661805 10.942218 46 H 7.405559 6.685268 2.681126 8.666851 8.047693 47 H 11.295337 11.235331 4.663577 12.666273 12.615769 48 H 9.823505 8.890795 4.640229 11.059244 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129776 8.900011 0.000000 24 C 7.838256 2.544370 9.852542 0.000000 25 C 2.099198 7.726611 5.714545 7.954377 0.000000 26 C 8.876001 3.033873 11.155522 1.407326 9.063130 27 C 8.001051 3.787493 9.818234 1.406719 7.761450 28 C 9.906651 4.420307 12.263356 2.432158 9.877618 29 C 9.127980 4.971499 11.055261 2.432744 8.693255 30 C 10.027666 5.233406 12.225403 2.812985 9.715016 31 C 11.248951 6.641132 13.498464 4.244445 10.784032 32 H 4.989913 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678634 3.884426 34 H 2.655013 4.679348 5.114031 6.091557 4.152819 35 H 6.455624 4.891416 5.748384 4.940922 6.582732 36 H 6.208033 5.794530 4.341408 6.430616 6.653065 37 H 7.054617 4.629040 5.957241 5.383775 7.647077 38 H 3.702241 5.725632 5.152479 5.656114 3.169620 39 H 4.720162 7.344007 3.376333 7.484914 4.333997 40 H 5.113084 8.550805 2.165304 10.020293 6.412705 41 H 5.821054 9.491550 2.147122 9.899201 5.615850 42 H 1.080712 7.014808 5.213914 8.232103 3.158055 43 H 7.691026 1.079840 9.873214 2.951863 8.542325 44 H 3.144070 8.542287 6.316848 8.513515 1.081194 45 H 9.028989 2.735620 11.396908 2.167918 9.443233 46 H 7.407840 4.055269 8.918997 2.150473 7.064154 47 H 10.753237 5.077790 13.250783 3.414148 10.783766 48 H 9.452008 5.912820 11.208965 3.415002 8.790932 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753365 4.996351 6.856481 6.232683 7.070316 34 H 7.117410 6.553025 8.336071 7.858316 8.671110 35 H 6.285650 4.731340 7.230721 5.922875 7.081774 36 H 7.731043 6.403126 8.795901 7.649491 8.767224 37 H 6.553300 5.577674 7.656602 6.836494 7.786930 38 H 6.978577 5.312998 7.832424 6.386058 7.580454 39 H 8.873564 7.092419 9.763117 8.169982 9.456327 40 H 11.188942 10.286187 12.429105 11.619816 12.634216 41 H 11.280964 9.559383 12.219591 10.642999 11.935768 42 H 9.202451 8.555365 10.313711 9.738857 10.565157 43 H 2.923119 4.331287 4.262451 5.333449 5.311677 44 H 9.619121 8.170858 10.320255 8.979318 10.031808 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388483 3.254112 0.000000 34 H 10.032174 2.624875 1.777956 0.000000 35 H 8.326750 3.063759 4.292574 4.775865 0.000000 36 H 10.050942 2.499862 4.737025 4.549365 1.775348 37 H 9.100893 2.477809 4.869334 4.902254 1.773625 38 H 8.746982 4.050810 2.622737 3.475658 3.514518 39 H 10.606930 4.337829 4.556490 4.591402 3.577350 40 H 13.994366 4.506904 6.160136 4.655485 6.452807 41 H 13.083752 5.824360 6.625312 6.122599 5.582452 42 H 11.832895 4.954397 3.585673 2.555282 6.887871 43 H 6.648889 5.159655 4.729053 5.470121 5.943553 44 H 11.002284 7.017001 4.781237 5.205413 7.182501 45 H 4.589102 6.864604 5.939125 7.127625 6.753678 46 H 4.603572 5.596178 4.531200 6.060531 3.866375 47 H 2.682163 8.978485 7.733192 9.167164 8.252329 48 H 2.681942 8.070492 6.731961 8.385291 6.132790 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017900 4.842629 0.000000 39 H 3.204867 4.743396 2.432496 0.000000 40 H 4.946895 6.149108 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468372 7.230134 4.530913 5.380121 4.748302 43 H 6.824789 5.582181 6.726576 8.406955 9.393126 44 H 7.344237 8.397216 3.696229 4.729294 7.238565 45 H 8.043310 6.772252 7.496548 9.374205 11.223473 46 H 5.570018 4.956474 4.420880 6.082795 9.537917 47 H 9.782849 8.574495 8.855650 10.817120 13.327629 48 H 7.892365 7.243017 6.477582 8.146215 11.963316 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359462 0.000000 45 H 11.715425 9.233412 2.257620 10.081306 0.000000 46 H 8.546950 8.024710 4.805787 7.450269 4.302904 47 H 13.267615 11.113158 4.708523 11.232290 2.452906 48 H 10.589115 10.151392 6.355255 8.959156 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349750832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3404 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1350 325. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003327 -0.000002346 2 9 0.000000447 -0.000002866 -0.000000787 3 9 -0.000000072 0.000000824 -0.000000193 4 8 -0.000000271 0.000001547 0.000000637 5 7 -0.000000191 -0.000001287 0.000003210 6 7 0.000000157 -0.000000112 -0.000001456 7 7 -0.000000499 0.000000357 0.000004042 8 7 -0.000000456 -0.000001532 0.000005785 9 7 -0.000000453 0.000003451 0.000000012 10 6 0.000000024 -0.000000067 0.000000090 11 6 0.000000267 -0.000000496 -0.000001809 12 6 0.000000068 -0.000001638 0.000001443 13 6 -0.000000016 0.000000181 -0.000000006 14 6 0.000000211 0.000001101 -0.000003122 15 6 0.000000383 -0.000001070 -0.000001849 16 6 0.000000210 -0.000001222 -0.000000397 17 6 -0.000000281 0.000001816 0.000000363 18 6 0.000000286 -0.000001036 -0.000001703 19 6 0.000000171 -0.000001056 -0.000000500 20 6 -0.000000280 0.000002061 0.000000315 21 6 -0.000000261 -0.000002236 0.000004266 22 6 0.000000595 -0.000002785 -0.000002086 23 6 -0.000000074 0.000000615 -0.000000156 24 6 0.000000168 -0.000000092 -0.000001285 25 6 -0.000000579 -0.000000009 0.000005599 26 6 0.000000267 -0.000000934 -0.000001506 27 6 -0.000000139 0.000001686 -0.000000732 28 6 0.000000136 -0.000000032 -0.000001147 29 6 -0.000000293 0.000002616 -0.000000427 30 6 -0.000000175 0.000001748 -0.000000602 31 6 -0.000000252 0.000002719 -0.000000302 32 1 0.000000458 -0.000001613 -0.000002297 33 1 0.000000033 -0.000001630 0.000001549 34 1 0.000000243 -0.000002866 0.000000999 35 1 0.000000018 0.000002227 -0.000002689 36 1 0.000000164 0.000001511 -0.000003182 37 1 0.000000406 0.000000725 -0.000004461 38 1 -0.000000422 0.000001611 0.000001949 39 1 -0.000000445 0.000002927 0.000000702 40 1 0.000000366 -0.000002176 -0.000000841 41 1 -0.000000486 0.000003342 0.000000589 42 1 0.000000029 -0.000003597 0.000003813 43 1 0.000000739 -0.000003791 -0.000002289 44 1 -0.000000875 0.000001061 0.000006641 45 1 0.000000503 -0.000002305 -0.000001921 46 1 -0.000000230 0.000002347 -0.000000588 47 1 0.000000239 -0.000000688 -0.000001334 48 1 -0.000000496 0.000003990 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000015 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 19 20 21 117 DE= 2.50D-11 DEPred=-8.10D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00050 0.00241 0.00307 0.00356 0.00535 Eigenvalues --- 0.00702 0.00962 0.01411 0.01439 0.01478 Eigenvalues --- 0.01746 0.01765 0.01967 0.02007 0.02029 Eigenvalues --- 0.02081 0.02089 0.02105 0.02126 0.02134 Eigenvalues --- 0.02145 0.02159 0.02162 0.02170 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02697 0.02937 0.03752 0.04764 Eigenvalues --- 0.04824 0.04930 0.05359 0.05504 0.05616 Eigenvalues --- 0.05624 0.05834 0.05878 0.06508 0.07251 Eigenvalues --- 0.07944 0.08234 0.08282 0.09413 0.12581 Eigenvalues --- 0.14058 0.14844 0.15596 0.15992 0.16001 Eigenvalues --- 0.16003 0.16004 0.16010 0.16013 0.16036 Eigenvalues --- 0.16057 0.16111 0.16114 0.16476 0.17168 Eigenvalues --- 0.17763 0.18802 0.19535 0.20263 0.21989 Eigenvalues --- 0.22453 0.22738 0.23068 0.23990 0.24048 Eigenvalues --- 0.24297 0.24423 0.24897 0.24963 0.25019 Eigenvalues --- 0.25124 0.25632 0.25777 0.26226 0.26543 Eigenvalues --- 0.27773 0.28434 0.29050 0.29411 0.30649 Eigenvalues --- 0.31546 0.32184 0.33161 0.34412 0.34443 Eigenvalues --- 0.34558 0.34688 0.34759 0.34869 0.35157 Eigenvalues --- 0.35393 0.35435 0.35469 0.35542 0.35628 Eigenvalues --- 0.35665 0.35704 0.35877 0.36056 0.36194 Eigenvalues --- 0.36285 0.40907 0.41294 0.41410 0.41817 Eigenvalues --- 0.42244 0.42866 0.43983 0.44454 0.45308 Eigenvalues --- 0.45673 0.46291 0.46360 0.46977 0.47160 Eigenvalues --- 0.47209 0.48232 0.48617 0.49518 0.50880 Eigenvalues --- 0.51331 0.53145 0.53755 0.55586 0.59863 Eigenvalues --- 0.62094 0.63679 1.25798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.37209122D-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: 0.68409 0.31591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.595998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571937 2 9 0 -3.577693 -1.139206 1.743115 3 9 0 -7.049517 -1.127861 -1.420461 4 8 0 -0.882469 0.274161 -1.279910 5 7 0 -2.122123 2.064592 0.712162 6 7 0 1.551500 -1.020740 0.240377 7 7 0 -1.799243 2.770888 -0.407747 8 7 0 -3.447467 3.818506 0.734395 9 7 0 8.667864 0.997767 -1.656625 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575612 0.259523 12 6 0 -1.443059 0.809677 1.014518 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546686 -0.933201 15 6 0 0.479824 -1.401656 0.870030 16 6 0 -3.987531 -0.910854 0.464962 17 6 0 -3.547702 -0.259433 -1.777332 18 6 0 2.665980 -0.992368 1.062385 19 6 0 -5.327032 -1.140550 0.184224 20 6 0 -4.884654 -0.475834 -2.111447 21 6 0 -3.105021 2.705783 1.373425 22 6 0 2.426222 -1.373314 2.361540 23 6 0 -5.752033 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625296 3.807668 -0.347722 26 6 0 5.140661 -0.577563 1.264732 27 6 0 4.032654 -0.150460 -0.843005 28 6 0 6.350617 -0.175576 0.717259 29 6 0 5.237876 0.253497 -1.401954 30 6 0 6.408404 0.244292 -0.624110 31 6 0 7.654302 0.659645 -1.193581 32 1 0 -1.532781 -2.017345 1.027976 33 1 0 -0.384594 1.023917 1.175023 34 1 0 -1.874204 0.421609 1.936215 35 1 0 -0.168683 -2.145074 -1.712378 36 1 0 -1.810728 -2.717978 -1.355544 37 1 0 -0.414595 -3.508375 -0.604821 38 1 0 -1.072616 1.231535 -1.347331 39 1 0 -2.850941 0.073843 -2.536594 40 1 0 -6.007275 -1.482873 0.954271 41 1 0 -5.250594 -0.311712 -3.118332 42 1 0 -3.526829 2.336759 2.297458 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626791 4.576575 -1.107828 45 1 0 5.120123 -0.901461 2.299375 46 1 0 3.127974 -0.143612 -1.438537 47 1 0 7.252037 -0.185697 1.319898 48 1 0 5.279120 0.576753 -2.436340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154513 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820514 7 N 6.013199 4.803949 6.617493 2.799070 1.362829 8 N 7.242636 5.060966 6.487273 4.816536 2.198464 9 N 9.384216 12.887148 15.862224 9.585113 11.098338 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742053 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282389 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891533 6.169415 4.229978 1.347027 22 C 1.723894 6.040220 10.205558 5.188619 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190140 5.228121 6.633308 25 C 7.157718 5.454376 6.714458 4.048715 2.101155 26 C 4.723088 8.749514 12.494540 6.593840 7.748184 27 C 4.999936 8.098334 11.140165 4.952738 6.723561 28 C 6.100935 10.027577 13.602951 7.517211 8.763886 29 C 6.319800 9.462840 12.364810 6.121596 7.868871 30 C 6.794755 10.355673 13.551112 7.320368 8.824342 31 C 8.222136 11.748097 14.813810 8.545906 10.059037 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336457 3.898425 7.469129 2.614710 2.077559 34 H 3.494501 2.318471 6.360189 3.368789 2.063774 35 H 4.399892 4.957172 6.961740 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133732 5.219708 37 H 3.803855 4.596842 7.096077 3.870688 5.975622 38 H 5.272828 4.631056 6.426153 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520258 6.183514 4.903520 2.135518 43 H 2.455652 6.854488 11.166266 6.236341 6.769728 44 H 8.089687 6.457727 7.224876 4.645755 3.142787 45 H 4.451946 8.718828 12.727474 7.086923 7.985415 46 H 4.934414 7.488664 10.224989 4.035263 6.088119 47 H 6.797116 10.879860 14.592179 8.552231 9.659608 48 H 7.142876 9.942610 12.487314 6.276470 8.179556 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975100 2.262440 0.000000 9 N 7.636468 10.689434 12.667076 0.000000 10 C 3.249780 3.008342 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594037 2.448685 3.626179 10.459501 1.555469 13 C 4.698921 3.474842 4.471522 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923108 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767715 12.973164 2.584762 17 C 5.536479 3.757089 4.790449 12.280684 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300479 5.331762 14.276493 3.879303 20 C 6.874015 4.792031 5.348427 13.639983 3.858983 21 C 6.070746 2.209495 1.328074 12.275966 3.633212 22 C 2.321374 6.534365 8.006424 7.792675 4.860389 23 C 7.429753 5.449903 5.579721 14.555873 4.346148 24 C 2.464449 6.721045 8.614850 5.408938 5.583195 25 C 6.411318 1.326980 1.359066 11.710860 4.165216 26 C 3.758695 7.884896 9.662434 4.843259 6.870386 27 C 2.843805 6.537182 8.613541 4.844129 5.649837 28 C 4.896248 8.738850 10.580899 3.518764 7.971275 29 C 4.232056 7.539679 9.628523 3.519037 6.942312 30 C 5.092854 8.590459 10.571601 2.595953 8.009672 31 C 6.490311 9.718251 11.702341 1.164493 9.328535 32 H 3.335614 5.005945 6.148932 10.970468 2.149315 33 H 2.966925 2.749237 4.169541 9.485036 2.168106 34 H 4.085545 3.319472 3.931722 11.152384 2.198919 35 H 2.834856 5.341112 7.231971 9.378973 2.853457 36 H 4.090496 5.570108 7.054954 11.121974 2.787628 37 H 3.281496 6.433136 8.042077 10.193266 3.518982 38 H 3.805200 1.944328 4.082391 9.748193 1.947732 39 H 5.318944 3.593342 5.007765 11.589256 2.725888 40 H 7.606464 6.136539 5.891144 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056131 4.728900 42 H 6.426026 3.239006 2.155235 12.889462 4.038666 43 H 3.364635 7.402656 8.758725 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860788 5.001758 45 H 4.121744 8.288081 9.906102 5.643002 7.159261 46 H 2.464422 5.816727 7.978499 5.660450 4.876565 47 H 5.861637 9.677388 11.439224 3.502120 8.946680 48 H 4.859213 7.683271 9.834422 3.502684 7.268849 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601771 7.088206 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732935 8.383774 6.649091 4.749559 27 C 5.245067 5.861372 7.107405 5.410726 4.137943 28 C 7.392063 7.861327 9.489638 7.728579 5.999401 29 C 6.610319 7.126259 8.378305 6.688104 5.526346 30 C 7.576700 8.040537 9.494647 7.752526 6.331639 31 C 8.953647 9.362703 10.795380 9.062183 7.744714 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424063 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385579 6.903203 8.649382 6.958021 4.881147 46 H 4.593901 5.274522 6.268401 4.647415 3.731602 47 H 8.330742 8.757210 10.470489 8.704675 6.895201 48 H 7.070924 7.559786 8.627079 7.013309 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598458 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955862 7.851901 1.474285 9.310734 9.222837 25 C 4.978011 4.408620 7.281919 5.662791 5.154009 26 C 9.169220 9.211027 2.517350 10.538361 10.579030 27 C 8.161638 7.638497 2.491409 9.467798 9.012946 28 C 10.367332 10.208170 3.789829 11.729569 11.589782 29 C 9.484156 8.808540 3.773565 10.773886 10.173540 30 C 10.516459 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254794 5.718557 13.177788 12.623677 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870094 4.130782 5.587015 5.018566 36 H 3.364284 3.039642 5.372619 4.150128 3.879126 37 H 4.545043 4.663343 4.312750 5.510103 5.607822 38 H 4.046105 2.921290 4.972884 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757297 4.831621 7.138584 4.449513 5.403038 43 H 7.626204 8.394162 2.219616 8.966796 9.645493 44 H 5.868318 4.968228 7.983507 6.453388 5.624236 45 H 9.290561 9.600153 2.749768 10.661805 10.942216 46 H 7.405564 6.685271 2.681126 8.666855 8.047695 47 H 11.295338 11.235330 4.663577 12.666274 12.615767 48 H 9.823510 8.890798 4.640229 11.059248 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838264 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714544 7.954384 0.000000 26 C 8.876004 3.033873 11.155522 1.407326 9.063131 27 C 8.001067 3.787493 9.818235 1.406719 7.761467 28 C 9.906658 4.420307 12.263356 2.432158 9.877622 29 C 9.127999 4.971499 11.055263 2.432744 8.693273 30 C 10.027679 5.233406 12.225404 2.812985 9.715028 31 C 11.248966 6.641132 13.498466 4.244445 10.784047 32 H 4.989912 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880107 6.150101 4.678641 3.884426 34 H 2.655013 4.679350 5.114031 6.091563 4.152819 35 H 6.455624 4.891416 5.748381 4.940921 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653065 37 H 7.054617 4.629041 5.957240 5.383772 7.647077 38 H 3.702241 5.725629 5.152479 5.656116 3.169620 39 H 4.720160 7.344006 3.376333 7.484914 4.333996 40 H 5.113083 8.550806 2.165304 10.020295 6.412705 41 H 5.821052 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014811 5.213911 8.232111 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542285 6.316848 8.513521 1.081194 45 H 9.028986 2.735620 11.396907 2.167918 9.443227 46 H 7.407861 4.055270 8.918999 2.150473 7.064178 47 H 10.753240 5.077789 13.250782 3.414148 10.783767 48 H 9.452031 5.912820 11.208967 3.415002 8.790957 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753366 4.996366 6.856485 6.232698 7.070326 34 H 7.117412 6.553037 8.336075 7.858328 8.671119 35 H 6.285651 4.731334 7.230721 5.922869 7.081770 36 H 7.731043 6.403121 8.795900 7.649486 8.767222 37 H 6.553301 5.577665 7.656600 6.836485 7.786925 38 H 6.978576 5.313006 7.832425 6.386067 7.580459 39 H 8.873562 7.092420 9.763115 8.169984 9.456327 40 H 11.188943 10.286190 12.429106 11.619819 12.634219 41 H 11.280962 9.559383 12.219590 10.642999 11.935767 42 H 9.202455 8.555381 10.313719 9.738875 10.565171 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619121 8.170875 10.320258 8.979337 10.031820 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388494 3.254111 0.000000 34 H 10.032184 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050939 2.499862 4.737025 4.549364 1.775348 37 H 9.100886 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050810 2.622736 3.475658 3.514519 39 H 10.606931 4.337830 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655486 6.452804 41 H 13.083752 5.824362 6.625312 6.122599 5.582450 42 H 11.832910 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470122 5.943554 44 H 11.002299 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939121 7.127623 6.753681 46 H 4.603572 5.596178 4.531220 6.060545 3.866366 47 H 2.682163 8.978485 7.733194 9.167167 8.252329 48 H 2.681942 8.070492 6.731980 8.385306 6.132782 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748300 43 H 6.824789 5.582182 6.726573 8.406954 9.393128 44 H 7.344237 8.397216 3.696229 4.729292 7.238565 45 H 8.043312 6.772257 7.496543 9.374202 11.223473 46 H 5.570011 4.956461 4.420894 6.082798 9.537920 47 H 9.782850 8.574495 8.855648 10.817118 13.327630 48 H 7.892358 7.243005 6.477595 8.146217 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901001 4.174065 9.359460 0.000000 45 H 11.715423 9.233410 2.257619 10.081299 0.000000 46 H 8.546951 8.024731 4.805788 7.450292 4.302904 47 H 13.267613 11.113162 4.708523 11.232290 2.452906 48 H 10.589116 10.151414 6.355255 8.959183 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348224198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000584 -0.000003354 -0.000002319 2 9 0.000000454 -0.000002866 -0.000000739 3 9 -0.000000058 0.000000826 -0.000000180 4 8 -0.000000274 0.000001523 0.000000632 5 7 -0.000000158 -0.000001289 0.000003173 6 7 0.000000080 -0.000000177 -0.000001335 7 7 -0.000000500 0.000000568 0.000003775 8 7 -0.000000418 -0.000001608 0.000005831 9 7 -0.000000520 0.000003439 0.000000044 10 6 0.000000066 -0.000000109 0.000000072 11 6 0.000000264 -0.000000464 -0.000001766 12 6 0.000000149 -0.000001807 0.000001476 13 6 -0.000000001 0.000000226 -0.000000073 14 6 0.000000225 0.000001111 -0.000003126 15 6 0.000000520 -0.000001031 -0.000001977 16 6 0.000000227 -0.000001235 -0.000000358 17 6 -0.000000329 0.000001810 0.000000321 18 6 0.000000210 -0.000000978 -0.000001881 19 6 0.000000120 -0.000001065 -0.000000480 20 6 -0.000000234 0.000002063 0.000000342 21 6 -0.000000507 -0.000002043 0.000004431 22 6 0.000000633 -0.000002809 -0.000002038 23 6 -0.000000101 0.000000638 -0.000000243 24 6 0.000000203 -0.000000092 -0.000001257 25 6 -0.000000466 -0.000000191 0.000005647 26 6 0.000000257 -0.000000949 -0.000001511 27 6 -0.000000171 0.000001690 -0.000000724 28 6 0.000000113 -0.000000080 -0.000001040 29 6 -0.000000375 0.000002624 -0.000000469 30 6 -0.000000239 0.000001737 -0.000000581 31 6 -0.000000043 0.000002780 -0.000000398 32 1 0.000000449 -0.000001609 -0.000002301 33 1 0.000000031 -0.000001599 0.000001552 34 1 0.000000219 -0.000002864 0.000001022 35 1 0.000000010 0.000002222 -0.000002680 36 1 0.000000168 0.000001510 -0.000003178 37 1 0.000000402 0.000000732 -0.000004463 38 1 -0.000000421 0.000001632 0.000001956 39 1 -0.000000450 0.000002915 0.000000724 40 1 0.000000358 -0.000002177 -0.000000827 41 1 -0.000000486 0.000003337 0.000000601 42 1 0.000000044 -0.000003606 0.000003805 43 1 0.000000767 -0.000003793 -0.000002250 44 1 -0.000000877 0.000001046 0.000006648 45 1 0.000000517 -0.000002314 -0.000001940 46 1 -0.000000217 0.000002361 -0.000000574 47 1 0.000000263 -0.000000697 -0.000001338 48 1 -0.000000488 0.000004016 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000047 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 19 20 21 118 DE= -2.50D-11 DEPred=-1.60D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00057 0.00242 0.00306 0.00375 0.00536 Eigenvalues --- 0.00703 0.00962 0.01411 0.01443 0.01480 Eigenvalues --- 0.01746 0.01766 0.01968 0.02007 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02160 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02447 0.02695 0.02938 0.03751 0.04691 Eigenvalues --- 0.04820 0.04923 0.05352 0.05504 0.05600 Eigenvalues --- 0.05623 0.05834 0.05888 0.06507 0.07246 Eigenvalues --- 0.07944 0.08238 0.08280 0.09411 0.12580 Eigenvalues --- 0.14017 0.14858 0.15573 0.15992 0.16001 Eigenvalues --- 0.16004 0.16004 0.16010 0.16013 0.16036 Eigenvalues --- 0.16059 0.16110 0.16114 0.16490 0.17175 Eigenvalues --- 0.17760 0.18788 0.19549 0.20245 0.21987 Eigenvalues --- 0.22453 0.22732 0.23072 0.23989 0.24059 Eigenvalues --- 0.24299 0.24411 0.24896 0.24944 0.25008 Eigenvalues --- 0.25127 0.25630 0.25771 0.26213 0.26545 Eigenvalues --- 0.27765 0.28434 0.29026 0.29414 0.30661 Eigenvalues --- 0.31602 0.32127 0.33172 0.34404 0.34436 Eigenvalues --- 0.34557 0.34697 0.34758 0.34880 0.35155 Eigenvalues --- 0.35411 0.35436 0.35468 0.35542 0.35626 Eigenvalues --- 0.35668 0.35703 0.35890 0.36085 0.36206 Eigenvalues --- 0.36294 0.40926 0.41238 0.41428 0.41777 Eigenvalues --- 0.42204 0.42866 0.43960 0.44589 0.45367 Eigenvalues --- 0.45676 0.46292 0.46367 0.46998 0.47169 Eigenvalues --- 0.47212 0.48223 0.48764 0.49476 0.50865 Eigenvalues --- 0.51330 0.53268 0.53790 0.55568 0.59889 Eigenvalues --- 0.62253 0.63685 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.69611945D-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: 0.37903 0.62097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 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-0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.083610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779806 2.571937 2 9 0 -3.577693 -1.139203 1.743116 3 9 0 -7.049519 -1.127859 -1.420458 4 8 0 -0.882469 0.274157 -1.279911 5 7 0 -2.122120 2.064591 0.712159 6 7 0 1.551499 -1.020742 0.240378 7 7 0 -1.799241 2.770886 -0.407752 8 7 0 -3.447462 3.818507 0.734392 9 7 0 8.667862 0.997775 -1.656623 10 6 0 -1.573646 -0.217559 -0.146182 11 6 0 -0.893208 -1.575614 0.259523 12 6 0 -1.443057 0.809676 1.014516 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817700 -2.546689 -0.933200 15 6 0 0.479824 -1.401658 0.870030 16 6 0 -3.987531 -0.910853 0.464963 17 6 0 -3.547703 -0.259435 -1.777332 18 6 0 2.665979 -0.992370 1.062386 19 6 0 -5.327033 -1.140547 0.184227 20 6 0 -4.884655 -0.475835 -2.111446 21 6 0 -3.105016 2.705785 1.373422 22 6 0 2.426222 -1.373317 2.361540 23 6 0 -5.752034 -0.912987 -1.119040 24 6 0 3.961031 -0.571659 0.497264 25 6 0 -2.625292 3.807667 -0.347726 26 6 0 5.140661 -0.577568 1.264731 27 6 0 4.032651 -0.150453 -0.843002 28 6 0 6.350616 -0.175579 0.717258 29 6 0 5.237873 0.253506 -1.401951 30 6 0 6.408402 0.244296 -0.624109 31 6 0 7.654300 0.659652 -1.193579 32 1 0 -1.532782 -2.017346 1.027977 33 1 0 -0.384591 1.023916 1.175020 34 1 0 -1.874202 0.421610 1.936214 35 1 0 -0.168684 -2.145078 -1.712377 36 1 0 -1.810729 -2.717981 -1.355543 37 1 0 -0.414597 -3.508378 -0.604819 38 1 0 -1.072615 1.231531 -1.347333 39 1 0 -2.850941 0.073839 -2.536594 40 1 0 -6.007276 -1.482868 0.954274 41 1 0 -5.250595 -0.311714 -3.118331 42 1 0 -3.526824 2.336762 2.297456 43 1 0 3.115725 -1.435891 3.190228 44 1 0 -2.626787 4.576573 -1.107833 45 1 0 5.120125 -0.901472 2.299372 46 1 0 3.127970 -0.143601 -1.438533 47 1 0 7.252037 -0.185704 1.319896 48 1 0 5.279116 0.576768 -2.436335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665514 4.289582 6.325971 0.000000 5 N 5.154515 3.666860 6.246523 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148371 4.820512 7 N 6.013201 4.803949 6.617492 2.799070 1.362829 8 N 7.242637 5.060966 6.487274 4.816537 2.198464 9 N 9.384216 12.887145 15.862224 9.585110 11.098330 10 C 3.910795 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406580 3.868617 12 C 3.742054 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921289 4.094050 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520530 17 C 6.310323 3.628835 3.625498 2.763263 3.692012 18 C 2.552560 6.282388 10.028648 4.436432 5.691535 19 C 6.573656 2.343145 2.354173 4.888685 4.563233 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043824 3.891533 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188619 5.935241 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662024 11.190139 5.228120 6.633304 25 C 7.157720 5.454375 6.714458 4.048715 2.101154 26 C 4.723088 8.749513 12.494540 6.593840 7.748182 27 C 4.999936 8.098331 11.140164 4.952735 6.723552 28 C 6.100935 10.027576 13.602951 7.517211 8.763883 29 C 6.319800 9.462837 12.364809 6.121593 7.868862 30 C 6.794755 10.355671 13.551111 7.320366 8.824336 31 C 8.222136 11.748094 14.813809 8.545904 10.059030 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336459 3.898425 7.469129 2.614710 2.077559 34 H 3.494502 2.318470 6.360189 3.368789 2.063774 35 H 4.399892 4.957173 6.961741 2.559143 5.235992 36 H 4.789106 3.900819 5.475182 3.133732 5.219708 37 H 3.803854 4.596843 7.096079 3.870688 5.975622 38 H 5.272829 4.631055 6.426153 0.978400 2.457022 39 H 6.527047 4.507279 4.507537 2.343984 3.879262 40 H 6.968351 2.577450 2.617566 5.860236 5.266643 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952678 3.520258 6.183515 4.903521 2.135518 43 H 2.455652 6.854488 11.166266 6.236342 6.769728 44 H 8.089689 6.457726 7.224875 4.645755 3.142787 45 H 4.451947 8.718828 12.727474 7.086924 7.985417 46 H 4.934414 7.488661 10.224988 4.035258 6.088107 47 H 6.797116 10.879859 14.592180 8.552231 9.659607 48 H 7.142876 9.942607 12.487313 6.276465 8.179543 6 7 8 9 10 6 N 0.000000 7 N 5.101369 0.000000 8 N 6.975098 2.262440 0.000000 9 N 7.636468 10.689426 12.667065 0.000000 10 C 3.249778 3.008342 4.536125 10.423384 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594035 2.448685 3.626179 10.459495 1.555469 13 C 4.698920 3.474842 4.471523 11.875760 1.542525 14 C 3.052688 5.432874 7.086059 10.151968 2.572100 15 C 1.300018 4.923108 6.533919 8.898608 2.579053 16 C 5.544670 4.370978 4.767715 12.973162 2.584762 17 C 5.536478 3.757089 4.790450 12.280682 2.561114 18 C 1.385124 6.021760 7.786288 6.883042 4.476091 19 C 6.879804 5.300478 5.331762 14.276492 3.879303 20 C 6.874015 4.792030 5.348428 13.639982 3.858983 21 C 6.070743 2.209495 1.328074 12.275957 3.633213 22 C 2.321374 6.534366 8.006423 7.792675 4.860389 23 C 7.429753 5.449902 5.579722 14.555872 4.346148 24 C 2.464449 6.721041 8.614845 5.408938 5.583194 25 C 6.411316 1.326980 1.359066 11.710850 4.165216 26 C 3.758695 7.884896 9.662432 4.843259 6.870385 27 C 2.843806 6.537173 8.613530 4.844129 5.649834 28 C 4.896247 8.738848 10.580896 3.518764 7.971274 29 C 4.232056 7.539668 9.628511 3.519037 6.942308 30 C 5.092854 8.590452 10.571592 2.595953 8.009670 31 C 6.490311 9.718244 11.702331 1.164493 9.328533 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966922 2.749237 4.169541 9.485030 2.168106 34 H 4.085543 3.319472 3.931722 11.152378 2.198919 35 H 2.834857 5.341111 7.231971 9.378975 2.853457 36 H 4.090497 5.570108 7.054955 11.121977 2.787628 37 H 3.281497 6.433136 8.042077 10.193270 3.518982 38 H 3.805198 1.944328 4.082391 9.748189 1.947732 39 H 5.318943 3.593342 5.007766 11.589255 2.725888 40 H 7.606463 6.136538 5.891144 15.110593 4.740157 41 H 7.619195 5.362976 5.929037 14.056130 4.728900 42 H 6.426023 3.239006 2.155235 12.889452 4.038667 43 H 3.364635 7.402656 8.758724 7.761502 5.882700 44 H 7.113767 2.106051 2.154522 11.860778 5.001758 45 H 4.121744 8.288085 9.906104 5.643002 7.159262 46 H 2.464423 5.816714 7.978485 5.660450 4.876560 47 H 5.861637 9.677388 11.439223 3.502120 8.946680 48 H 4.859213 7.683257 9.834406 3.502684 7.268844 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171585 3.120348 1.398557 3.831272 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487075 5.952247 4.305148 2.232441 19 C 4.455756 4.424705 2.458297 4.853860 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107534 2.803678 5.201074 6.559821 24 C 4.962668 5.601768 7.088205 5.365002 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197911 6.732934 8.383774 6.649090 4.749559 27 C 5.245067 5.861365 7.107403 5.410729 4.137943 28 C 7.392063 7.861325 9.489638 7.728579 5.999401 29 C 6.610319 7.126251 8.378303 6.688108 5.526346 30 C 7.576700 8.040532 9.494645 7.752528 6.331639 31 C 8.953647 9.362697 10.795378 9.062186 7.744714 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592998 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561224 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890241 2.135170 3.684034 4.987602 40 H 5.161877 5.107982 3.433495 5.623697 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975234 6.451712 5.662734 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385579 6.903205 8.649383 6.958019 4.881147 46 H 4.593901 5.274512 6.268398 4.647420 3.731602 47 H 8.330742 8.757209 10.470488 8.704675 6.895201 48 H 7.070925 7.559777 8.627076 7.013313 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680775 6.871028 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206832 2.430567 0.000000 21 C 3.831997 4.349225 6.861303 4.598458 5.043226 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955861 7.851901 1.474285 9.310733 9.222836 25 C 4.978010 4.408620 7.281917 5.662791 5.154009 26 C 9.169220 9.211027 2.517350 10.538361 10.579030 27 C 8.161636 7.638495 2.491409 9.467796 9.012945 28 C 10.367331 10.208169 3.789829 11.729568 11.589782 29 C 9.484154 8.808539 3.773565 10.773884 10.173539 30 C 10.516457 10.035322 4.287112 11.844477 11.413321 31 C 11.863788 11.254792 5.718557 13.177787 12.623676 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658425 5.485827 5.770674 34 H 2.899344 4.129751 4.834890 4.175145 5.123650 35 H 4.565930 3.870095 4.130782 5.587016 5.018567 36 H 3.364286 3.039642 5.372619 4.150130 3.879127 37 H 4.545044 4.663343 4.312751 5.510104 5.607822 38 H 4.046104 2.921290 4.972883 5.106124 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687786 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831622 7.138581 4.449514 5.403039 43 H 7.626203 8.394163 2.219616 8.966796 9.645493 44 H 5.868317 4.968228 7.983505 6.453387 5.624236 45 H 9.290561 9.600154 2.749768 10.661805 10.942216 46 H 7.405561 6.685268 2.681126 8.666852 8.047693 47 H 11.295337 11.235330 4.663577 12.666273 12.615767 48 H 9.823507 8.890795 4.640229 11.059245 10.223295 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838260 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714544 7.954379 0.000000 26 C 8.876002 3.033873 11.155522 1.407326 9.063130 27 C 8.001058 3.787493 9.818234 1.406719 7.761457 28 C 9.906654 4.420307 12.263356 2.432158 9.877619 29 C 9.127988 4.971499 11.055261 2.432744 8.693262 30 C 10.027671 5.233406 12.225403 2.812985 9.715021 31 C 11.248957 6.641132 13.498465 4.244445 10.784038 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880107 6.150101 4.678637 3.884426 34 H 2.655014 4.679349 5.114030 6.091559 4.152819 35 H 6.455624 4.891416 5.748382 4.940922 6.582732 36 H 6.208032 5.794530 4.341407 6.430615 6.653065 37 H 7.054617 4.629041 5.957241 5.383774 7.647077 38 H 3.702241 5.725630 5.152479 5.656114 3.169620 39 H 4.720161 7.344006 3.376333 7.484913 4.333997 40 H 5.113083 8.550806 2.165304 10.020294 6.412704 41 H 5.821053 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014809 5.213912 8.232106 3.158055 43 H 7.691026 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542285 6.316847 8.513517 1.081194 45 H 9.028988 2.735620 11.396908 2.167918 9.443230 46 H 7.407849 4.055269 8.918997 2.150473 7.064164 47 H 10.753238 5.077790 13.250782 3.414148 10.783766 48 H 9.452018 5.912820 11.208965 3.415002 8.790942 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161161 8.101643 7.543414 8.420619 33 H 5.753365 4.996357 6.856483 6.232689 7.070320 34 H 7.117411 6.553030 8.336073 7.858321 8.671114 35 H 6.285650 4.731338 7.230721 5.922873 7.081772 36 H 7.731043 6.403124 8.795901 7.649489 8.767223 37 H 6.553301 5.577670 7.656601 6.836491 7.786928 38 H 6.978576 5.313000 7.832424 6.386061 7.580456 39 H 8.873562 7.092419 9.763115 8.169982 9.456326 40 H 11.188943 10.286188 12.429106 11.619817 12.634217 41 H 11.280963 9.559382 12.219590 10.642998 11.935766 42 H 9.202453 8.555371 10.313714 9.738864 10.565163 43 H 2.923118 4.331287 4.262451 5.333449 5.311677 44 H 9.619121 8.170864 10.320256 8.979325 10.031812 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388487 3.254111 0.000000 34 H 10.032179 2.624875 1.777956 0.000000 35 H 8.326748 3.063759 4.292575 4.775866 0.000000 36 H 10.050941 2.499862 4.737025 4.549365 1.775348 37 H 9.100890 2.477809 4.869334 4.902254 1.773625 38 H 8.746984 4.050810 2.622736 3.475657 3.514518 39 H 10.606930 4.337829 4.556490 4.591402 3.577350 40 H 13.994367 4.506905 6.160136 4.655485 6.452806 41 H 13.083751 5.824361 6.625312 6.122599 5.582451 42 H 11.832901 4.954396 3.585674 2.555282 6.887871 43 H 6.648889 5.159655 4.729051 5.470121 5.943554 44 H 11.002289 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864604 5.939123 7.127624 6.753679 46 H 4.603572 5.596178 4.531208 6.060537 3.866372 47 H 2.682163 8.978485 7.733193 9.167165 8.252329 48 H 2.681942 8.070492 6.731969 8.385297 6.132787 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204868 4.743397 2.432496 0.000000 40 H 4.946894 6.149107 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468370 7.230133 4.530912 5.380119 4.748301 43 H 6.824789 5.582182 6.726574 8.406954 9.393128 44 H 7.344237 8.397216 3.696229 4.729293 7.238564 45 H 8.043311 6.772254 7.496545 9.374203 11.223473 46 H 5.570015 4.956469 4.420885 6.082796 9.537918 47 H 9.782849 8.574495 8.855648 10.817119 13.327629 48 H 7.892362 7.243013 6.477587 8.146215 11.963317 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901001 4.174065 9.359460 0.000000 45 H 11.715424 9.233411 2.257619 10.081302 0.000000 46 H 8.546950 8.024719 4.805787 7.450278 4.302904 47 H 13.267613 11.113160 4.708523 11.232289 2.452906 48 H 10.589114 10.151401 6.355255 8.959166 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2349351871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3305 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2431 663. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003300 -0.000002394 2 9 0.000000435 -0.000002852 -0.000000831 3 9 -0.000000098 0.000000821 -0.000000205 4 8 -0.000000263 0.000001568 0.000000624 5 7 -0.000000227 -0.000001322 0.000003290 6 7 0.000000239 -0.000000085 -0.000001540 7 7 -0.000000489 0.000000120 0.000004248 8 7 -0.000000481 -0.000001461 0.000005750 9 7 -0.000000383 0.000003478 -0.000000019 10 6 -0.000000025 -0.000000043 0.000000144 11 6 0.000000237 -0.000000482 -0.000001844 12 6 -0.000000008 -0.000001477 0.000001421 13 6 -0.000000058 0.000000140 0.000000043 14 6 0.000000206 0.000001076 -0.000003125 15 6 0.000000250 -0.000001137 -0.000001748 16 6 0.000000176 -0.000001235 -0.000000445 17 6 -0.000000235 0.000001818 0.000000409 18 6 0.000000342 -0.000001060 -0.000001528 19 6 0.000000244 -0.000001040 -0.000000498 20 6 -0.000000330 0.000002056 0.000000292 21 6 -0.000000013 -0.000002389 0.000004097 22 6 0.000000580 -0.000002785 -0.000002117 23 6 -0.000000039 0.000000608 -0.000000085 24 6 0.000000147 -0.000000092 -0.000001305 25 6 -0.000000710 0.000000177 0.000005597 26 6 0.000000300 -0.000000930 -0.000001497 27 6 -0.000000106 0.000001704 -0.000000759 28 6 0.000000151 -0.000000011 -0.000001217 29 6 -0.000000227 0.000002617 -0.000000388 30 6 -0.000000122 0.000001768 -0.000000642 31 6 -0.000000463 0.000002647 -0.000000206 32 1 0.000000466 -0.000001607 -0.000002303 33 1 0.000000027 -0.000001643 0.000001550 34 1 0.000000264 -0.000002859 0.000000974 35 1 0.000000027 0.000002235 -0.000002701 36 1 0.000000166 0.000001514 -0.000003178 37 1 0.000000409 0.000000720 -0.000004461 38 1 -0.000000406 0.000001601 0.000001918 39 1 -0.000000438 0.000002931 0.000000687 40 1 0.000000370 -0.000002172 -0.000000855 41 1 -0.000000489 0.000003345 0.000000574 42 1 0.000000022 -0.000003584 0.000003808 43 1 0.000000708 -0.000003787 -0.000002332 44 1 -0.000000873 0.000001075 0.000006623 45 1 0.000000505 -0.000002308 -0.000001922 46 1 -0.000000236 0.000002352 -0.000000592 47 1 0.000000222 -0.000000696 -0.000001333 48 1 -0.000000507 0.000003988 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001810 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 0.000000025 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 20 21 119 DE= 1.68D-11 DEPred=-2.08D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00053 0.00241 0.00311 0.00357 0.00536 Eigenvalues --- 0.00701 0.00962 0.01411 0.01442 0.01478 Eigenvalues --- 0.01748 0.01765 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02105 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02689 0.02937 0.03752 0.04753 Eigenvalues --- 0.04822 0.04925 0.05361 0.05504 0.05621 Eigenvalues --- 0.05626 0.05834 0.05886 0.06508 0.07252 Eigenvalues --- 0.07933 0.08239 0.08288 0.09412 0.12582 Eigenvalues --- 0.14071 0.14847 0.15554 0.15992 0.16001 Eigenvalues --- 0.16003 0.16004 0.16010 0.16013 0.16036 Eigenvalues --- 0.16056 0.16111 0.16114 0.16476 0.17178 Eigenvalues --- 0.17765 0.18805 0.19515 0.20254 0.21986 Eigenvalues --- 0.22453 0.22736 0.23066 0.23983 0.24059 Eigenvalues --- 0.24299 0.24425 0.24900 0.24963 0.25012 Eigenvalues --- 0.25125 0.25632 0.25778 0.26208 0.26544 Eigenvalues --- 0.27773 0.28433 0.29033 0.29416 0.30642 Eigenvalues --- 0.31547 0.32170 0.33154 0.34419 0.34448 Eigenvalues --- 0.34559 0.34690 0.34756 0.34874 0.35156 Eigenvalues --- 0.35401 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35666 0.35700 0.35875 0.36057 0.36191 Eigenvalues --- 0.36288 0.40929 0.41243 0.41413 0.41833 Eigenvalues --- 0.42275 0.42844 0.43976 0.44478 0.45309 Eigenvalues --- 0.45670 0.46291 0.46360 0.46968 0.47161 Eigenvalues --- 0.47218 0.48271 0.48694 0.49507 0.50842 Eigenvalues --- 0.51305 0.53208 0.53736 0.55587 0.59946 Eigenvalues --- 0.62141 0.63650 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.18561367D-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= 5.27282651D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 0.00000 -0.00000 -0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 -0.00000 0.00000 0.00000 0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 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3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.578755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779800 2.571934 2 9 0 -3.577693 -1.139213 1.743111 3 9 0 -7.049517 -1.127860 -1.420466 4 8 0 -0.882469 0.274168 -1.279906 5 7 0 -2.122126 2.064591 0.712171 6 7 0 1.551501 -1.020739 0.240375 7 7 0 -1.799246 2.770892 -0.407736 8 7 0 -3.447474 3.818502 0.734408 9 7 0 8.667869 0.997753 -1.656629 10 6 0 -1.573647 -0.217555 -0.146180 11 6 0 -0.893206 -1.575610 0.259519 12 6 0 -1.443061 0.809675 1.014522 13 6 0 -3.058494 -0.466914 -0.481490 14 6 0 -0.817698 -2.546680 -0.933208 15 6 0 0.479825 -1.401655 0.870027 16 6 0 -3.987531 -0.910857 0.464959 17 6 0 -3.547702 -0.259426 -1.777332 18 6 0 2.665981 -0.992366 1.062384 19 6 0 -5.327032 -1.140553 0.184220 20 6 0 -4.884654 -0.475827 -2.111449 21 6 0 -3.105026 2.705778 1.373434 22 6 0 2.426222 -1.373312 2.361538 23 6 0 -5.752033 -0.912987 -1.119045 24 6 0 3.961033 -0.571659 0.497262 25 6 0 -2.625301 3.807669 -0.347708 26 6 0 5.140656 -0.577533 1.264740 27 6 0 4.032662 -0.150492 -0.843016 28 6 0 6.350613 -0.175549 0.717266 29 6 0 5.237885 0.253460 -1.401966 30 6 0 6.408407 0.244285 -0.624113 31 6 0 7.654307 0.659635 -1.193584 32 1 0 -1.532780 -2.017347 1.027971 33 1 0 -0.384596 1.023916 1.175028 34 1 0 -1.874206 0.421604 1.936218 35 1 0 -0.168683 -2.145065 -1.712384 36 1 0 -1.810727 -2.717972 -1.355551 37 1 0 -0.414592 -3.508370 -0.604831 38 1 0 -1.072617 1.231542 -1.347324 39 1 0 -2.850941 0.073854 -2.536592 40 1 0 -6.007275 -1.482880 0.954265 41 1 0 -5.250594 -0.311701 -3.118332 42 1 0 -3.526835 2.336749 2.297466 43 1 0 3.115724 -1.435887 3.190227 44 1 0 -2.626797 4.576579 -1.107811 45 1 0 5.120113 -0.901402 2.299392 46 1 0 3.127987 -0.143668 -1.438556 47 1 0 7.252028 -0.185647 1.319913 48 1 0 5.279135 0.576690 -2.436360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665510 4.289582 6.325971 0.000000 5 N 5.154507 3.666861 6.246523 2.951396 0.000000 6 N 2.575303 5.346110 8.760557 3.148372 4.820518 7 N 6.013193 4.803950 6.617494 2.799070 1.362829 8 N 7.242630 5.060966 6.487271 4.816536 2.198464 9 N 9.384217 12.887151 15.862226 9.585117 11.098350 10 C 3.910791 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742048 2.980883 6.412141 2.421866 1.458547 13 C 5.065577 2.381261 4.152925 2.433466 2.951292 14 C 3.921292 4.094048 6.409839 2.842812 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310322 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691538 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043818 3.891533 6.169413 4.229977 1.347027 22 C 1.723894 6.040219 10.205558 5.188617 5.935238 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662027 11.190140 5.228122 6.633312 25 C 7.157712 5.454376 6.714457 4.048714 2.101155 26 C 4.723088 8.749511 12.494539 6.593835 7.748171 27 C 4.999937 8.098341 11.140169 4.952749 6.723587 28 C 6.100935 10.027575 13.602950 7.517208 8.763878 29 C 6.319801 9.462847 12.364814 6.121606 7.868897 30 C 6.794755 10.355676 13.551113 7.320372 8.824351 31 C 8.222136 11.748100 14.813812 8.545910 10.059048 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336451 3.898425 7.469129 2.614709 2.077559 34 H 3.494496 2.318471 6.360189 3.368789 2.063774 35 H 4.399895 4.957171 6.961738 2.559143 5.235992 36 H 4.789109 3.900815 5.475179 3.133733 5.219708 37 H 3.803860 4.596841 7.096077 3.870688 5.975622 38 H 5.272824 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507279 4.507537 2.343985 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409055 5.207399 2.604801 4.775308 5.486969 42 H 5.952672 3.520257 6.183512 4.903520 2.135518 43 H 2.455651 6.854488 11.166266 6.236339 6.769725 44 H 8.089681 6.457727 7.224875 4.645755 3.142787 45 H 4.451947 8.718821 12.727470 7.086913 7.985387 46 H 4.934415 7.488676 10.224996 4.035284 6.088162 47 H 6.797116 10.879856 14.592177 8.552224 9.659591 48 H 7.142877 9.942621 12.487321 6.276485 8.179594 6 7 8 9 10 6 N 0.000000 7 N 5.101374 0.000000 8 N 6.975104 2.262440 0.000000 9 N 7.636468 10.689446 12.667092 0.000000 10 C 3.249781 3.008342 4.536124 10.423391 0.000000 11 C 2.506958 4.489790 5.987173 10.085038 1.572229 12 C 3.594040 2.448685 3.626179 10.459510 1.555469 13 C 4.698922 3.474842 4.471521 11.875765 1.542525 14 C 3.052686 5.432875 7.086057 10.151962 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544672 4.370979 4.767714 12.973168 2.584762 17 C 5.536480 3.757089 4.790447 12.280686 2.561114 18 C 1.385124 6.021762 7.786292 6.883042 4.476092 19 C 6.879805 5.300480 5.331761 14.276496 3.879303 20 C 6.874016 4.792031 5.348424 13.639985 3.858983 21 C 6.070750 2.209495 1.328074 12.275981 3.633211 22 C 2.321374 6.534361 8.006421 7.792675 4.860388 23 C 7.429753 5.449903 5.579719 14.555875 4.346148 24 C 2.464449 6.721048 8.614855 5.408938 5.583197 25 C 6.411322 1.326980 1.359066 11.710875 4.165215 26 C 3.758695 7.884882 9.662419 4.843259 6.870381 27 C 2.843805 6.537210 8.613572 4.844129 5.649847 28 C 4.896248 8.738841 10.580890 3.518764 7.971273 29 C 4.232056 7.539706 9.628555 3.519036 6.942321 30 C 5.092855 8.590468 10.571613 2.595953 8.009676 31 C 6.490311 9.718262 11.702356 1.164493 9.328539 32 H 3.335614 5.005945 6.148932 10.970467 2.149315 33 H 2.966929 2.749236 4.169542 9.485046 2.168106 34 H 4.085549 3.319472 3.931722 11.152392 2.198919 35 H 2.834856 5.341112 7.231970 9.378969 2.853457 36 H 4.090495 5.570109 7.054953 11.121971 2.787628 37 H 3.281494 6.433136 8.042076 10.193259 3.518982 38 H 3.805201 1.944328 4.082391 9.748200 1.947732 39 H 5.318945 3.593342 5.007762 11.589259 2.725888 40 H 7.606464 6.136540 5.891143 15.110598 4.740156 41 H 7.619196 5.362976 5.929033 14.056133 4.728900 42 H 6.426029 3.239005 2.155235 12.889476 4.038666 43 H 3.364635 7.402652 8.758722 7.761503 5.882699 44 H 7.113772 2.106051 2.154522 11.860804 5.001757 45 H 4.121745 8.288052 9.906069 5.643002 7.159252 46 H 2.464421 5.816775 7.978549 5.660450 4.876582 47 H 5.861638 9.677368 11.439203 3.502120 8.946675 48 H 4.859213 7.683314 9.834471 3.502684 7.268863 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675443 6.175823 5.474996 22 C 3.934210 4.642331 6.243915 4.770237 2.452319 23 C 5.093889 5.107534 2.803678 5.201072 6.559821 24 C 4.962668 5.601775 7.088208 5.365000 3.598146 25 C 5.687580 3.498761 4.298559 6.632345 6.185607 26 C 6.197912 6.732926 8.383771 6.649097 4.749560 27 C 5.245066 5.861392 7.107413 5.410715 4.137943 28 C 7.392064 7.861322 9.489636 7.728583 5.999401 29 C 6.610319 7.126278 8.378313 6.688094 5.526345 30 C 7.576700 8.040544 9.494649 7.752524 6.331640 31 C 8.953647 9.362711 10.795383 9.062180 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162673 35 H 2.176607 4.217885 3.561222 1.090702 2.764429 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791002 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623694 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975231 6.451710 5.662735 43 H 4.967906 5.527998 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100535 7.351472 7.021554 45 H 6.385581 6.903182 8.649375 6.958034 4.881148 46 H 4.593900 5.274556 6.268414 4.647394 3.731601 47 H 8.330743 8.757198 10.470484 8.704683 6.895202 48 H 7.070923 7.559815 8.627090 7.013293 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042474 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831996 4.349221 6.861308 4.598457 5.043222 22 C 6.704259 7.352465 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955864 7.851902 1.474285 9.310735 9.222838 25 C 4.978011 4.408618 7.281920 5.662791 5.154008 26 C 9.169217 9.211024 2.517350 10.538359 10.579028 27 C 8.161645 7.638503 2.491409 9.467804 9.012951 28 C 10.367330 10.208168 3.789829 11.729567 11.589780 29 C 9.484163 8.808547 3.773566 10.773891 10.173545 30 C 10.516461 10.035325 4.287113 11.844480 11.413324 31 C 11.863793 11.254796 5.718557 13.177791 12.623679 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899345 4.129751 4.834893 4.175145 5.123650 35 H 4.565927 3.870094 4.130783 5.587014 5.018565 36 H 3.364282 3.039643 5.372619 4.150126 3.879127 37 H 4.545043 4.663344 4.312750 5.510102 5.607822 38 H 4.046105 2.921290 4.972884 5.106125 4.246247 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757296 4.831618 7.138586 4.449511 5.403035 43 H 7.626203 8.394161 2.219616 8.966796 9.645493 44 H 5.868318 4.968226 7.983507 6.453388 5.624234 45 H 9.290555 9.600147 2.749769 10.661800 10.942211 46 H 7.405575 6.685282 2.681126 8.666864 8.047703 47 H 11.295334 11.235326 4.663577 12.666270 12.615764 48 H 9.823520 8.890808 4.640229 11.059256 10.223305 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129772 8.900011 0.000000 24 C 7.838269 2.544370 9.852543 0.000000 25 C 2.099198 7.726607 5.714543 7.954388 0.000000 26 C 8.875991 3.033873 11.155520 1.407326 9.063116 27 C 8.001095 3.787494 9.818240 1.406719 7.761497 28 C 9.906650 4.420307 12.263355 2.432158 9.877612 29 C 9.128027 4.971500 11.055267 2.432744 8.693305 30 C 10.027690 5.233406 12.225406 2.812986 9.715039 31 C 11.248979 6.641132 13.498468 4.244445 10.784060 32 H 4.989911 4.226923 4.861212 5.705580 6.084152 33 H 3.204491 3.880103 6.150101 4.678645 3.884426 34 H 2.655013 4.679348 5.114031 6.091566 4.152819 35 H 6.455623 4.891418 5.748380 4.940920 6.582732 36 H 6.208030 5.794531 4.341405 6.430613 6.653065 37 H 7.054616 4.629043 5.957240 5.383770 7.647076 38 H 3.702240 5.725627 5.152479 5.656118 3.169620 39 H 4.720158 7.344005 3.376333 7.484915 4.333994 40 H 5.113082 8.550806 2.165304 10.020296 6.412705 41 H 5.821049 9.491548 2.147123 9.899201 5.615847 42 H 1.080712 7.014809 5.213908 8.232117 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542320 44 H 3.144070 8.542282 6.316847 8.513525 1.081194 45 H 9.028956 2.735619 11.396903 2.167918 9.443194 46 H 7.407907 4.055270 8.919007 2.150473 7.064229 47 H 10.753222 5.077789 13.250779 3.414148 10.783745 48 H 9.452074 5.912821 11.208975 3.415002 8.791007 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831096 6.161159 8.101644 7.543412 8.420619 33 H 5.753355 4.996390 6.856479 6.232720 7.070335 34 H 7.117404 6.553055 8.336071 7.858345 8.671126 35 H 6.285658 4.731323 7.230726 5.922859 7.081768 36 H 7.731050 6.403111 8.795905 7.649477 8.767219 37 H 6.553311 5.577647 7.656607 6.836468 7.786919 38 H 6.978567 5.313024 7.832419 6.386084 7.580465 39 H 8.873559 7.092427 9.763113 8.169990 9.456329 40 H 11.188941 10.286195 12.429105 11.619824 12.634221 41 H 11.280960 9.559388 12.219588 10.643003 11.935768 42 H 9.202443 8.555407 10.313712 9.738902 10.565182 43 H 2.923118 4.331289 4.262451 5.333451 5.311678 44 H 9.619105 8.170906 10.320247 8.979371 10.031832 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388503 3.254110 0.000000 34 H 10.032192 2.624874 1.777956 0.000000 35 H 8.326743 3.063759 4.292576 4.775866 0.000000 36 H 10.050936 2.499862 4.737025 4.549364 1.775348 37 H 9.100880 2.477809 4.869335 4.902255 1.773625 38 H 8.746995 4.050810 2.622736 3.475658 3.514519 39 H 10.606933 4.337831 4.556490 4.591402 3.577349 40 H 13.994371 4.506905 6.160136 4.655486 6.452803 41 H 13.083753 5.824363 6.625312 6.122599 5.582449 42 H 11.832923 4.954395 3.585675 2.555282 6.887869 43 H 6.648890 5.159655 4.729048 5.470120 5.943556 44 H 11.002313 7.017000 4.781237 5.205413 7.182502 45 H 4.589102 6.864607 5.939096 7.127604 6.753695 46 H 4.603572 5.596175 4.531260 6.060575 3.866342 47 H 2.682163 8.978486 7.733179 9.167155 8.252339 48 H 2.681942 8.070490 6.732012 8.385331 6.132765 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432496 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468367 7.230132 4.530912 5.380115 4.748299 43 H 6.824790 5.582184 6.726571 8.406953 9.393127 44 H 7.344237 8.397216 3.696229 4.729290 7.238566 45 H 8.043325 6.772278 7.496526 9.374197 11.223468 46 H 5.569993 4.956429 4.420928 6.082810 9.537929 47 H 9.782858 8.574509 8.855637 10.817114 13.327626 48 H 7.892343 7.242979 6.477622 8.146228 11.963328 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538358 7.691125 0.000000 44 H 5.900999 4.174065 9.359456 0.000000 45 H 11.715419 9.233381 2.257617 10.081265 0.000000 46 H 8.546958 8.024773 4.805789 7.450346 4.302904 47 H 13.267610 11.113145 4.708522 11.232267 2.452906 48 H 10.589122 10.151454 6.355257 8.959236 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690348 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347107364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 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 0.000000617 -0.000003374 -0.000002351 2 9 0.000000439 -0.000002859 -0.000000804 3 9 -0.000000074 0.000000823 -0.000000190 4 8 -0.000000270 0.000001527 0.000000595 5 7 -0.000000133 -0.000001333 0.000003075 6 7 0.000000157 -0.000000161 -0.000001409 7 7 -0.000000478 0.000000301 0.000004041 8 7 -0.000000385 -0.000001440 0.000005621 9 7 -0.000000397 0.000003480 -0.000000007 10 6 0.000000097 -0.000000055 0.000000138 11 6 0.000000243 -0.000000449 -0.000001762 12 6 0.000000046 -0.000001544 0.000001434 13 6 -0.000000034 0.000000186 -0.000000049 14 6 0.000000231 0.000001059 -0.000003155 15 6 0.000000445 -0.000001030 -0.000001876 16 6 0.000000169 -0.000001254 -0.000000313 17 6 -0.000000321 0.000001816 0.000000312 18 6 0.000000248 -0.000001020 -0.000001754 19 6 0.000000197 -0.000001048 -0.000000485 20 6 -0.000000301 0.000002048 0.000000337 21 6 -0.000000238 -0.000002263 0.000004332 22 6 0.000000606 -0.000002768 -0.000002086 23 6 -0.000000042 0.000000639 -0.000000214 24 6 0.000000163 -0.000000095 -0.000001306 25 6 -0.000000695 0.000000002 0.000005758 26 6 0.000000292 -0.000000941 -0.000001503 27 6 -0.000000141 0.000001708 -0.000000772 28 6 0.000000133 -0.000000057 -0.000001126 29 6 -0.000000314 0.000002617 -0.000000388 30 6 -0.000000120 0.000001776 -0.000000644 31 6 -0.000000374 0.000002671 -0.000000258 32 1 0.000000458 -0.000001613 -0.000002301 33 1 0.000000020 -0.000001630 0.000001560 34 1 0.000000238 -0.000002886 0.000000999 35 1 0.000000020 0.000002238 -0.000002686 36 1 0.000000162 0.000001513 -0.000003175 37 1 0.000000398 0.000000734 -0.000004455 38 1 -0.000000423 0.000001616 0.000001959 39 1 -0.000000429 0.000002921 0.000000721 40 1 0.000000360 -0.000002176 -0.000000837 41 1 -0.000000486 0.000003338 0.000000597 42 1 -0.000000016 -0.000003611 0.000003872 43 1 0.000000772 -0.000003782 -0.000002274 44 1 -0.000000859 0.000001030 0.000006642 45 1 0.000000498 -0.000002323 -0.000001920 46 1 -0.000000210 0.000002362 -0.000000565 47 1 0.000000237 -0.000000704 -0.000001333 48 1 -0.000000506 0.000004008 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 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 21 120 DE= -2.27D-11 DEPred=-1.58D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.37296023D-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: 0.20898 0.79102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -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 0.000110 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.650374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571937 2 9 0 -3.577694 -1.139207 1.743114 3 9 0 -7.049517 -1.127862 -1.420462 4 8 0 -0.882469 0.274161 -1.279909 5 7 0 -2.122124 2.064592 0.712163 6 7 0 1.551500 -1.020740 0.240377 7 7 0 -1.799243 2.770889 -0.407746 8 7 0 -3.447468 3.818506 0.734396 9 7 0 8.667865 0.997765 -1.656626 10 6 0 -1.573646 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259523 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466916 -0.481489 14 6 0 -0.817699 -2.546685 -0.933201 15 6 0 0.479824 -1.401655 0.870030 16 6 0 -3.987531 -0.910855 0.464961 17 6 0 -3.547702 -0.259433 -1.777332 18 6 0 2.665980 -0.992368 1.062385 19 6 0 -5.327032 -1.140551 0.184224 20 6 0 -4.884654 -0.475833 -2.111448 21 6 0 -3.105021 2.705783 1.373425 22 6 0 2.426222 -1.373314 2.361540 23 6 0 -5.752033 -0.912989 -1.119043 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625296 3.807668 -0.347721 26 6 0 5.140661 -0.577561 1.264732 27 6 0 4.032654 -0.150462 -0.843006 28 6 0 6.350616 -0.175574 0.717259 29 6 0 5.237876 0.253494 -1.401955 30 6 0 6.408404 0.244291 -0.624111 31 6 0 7.654302 0.659644 -1.193582 32 1 0 -1.532781 -2.017345 1.027976 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874205 0.421609 1.936216 35 1 0 -0.168683 -2.145073 -1.712378 36 1 0 -1.810728 -2.717978 -1.355544 37 1 0 -0.414594 -3.508375 -0.604821 38 1 0 -1.072616 1.231536 -1.347330 39 1 0 -2.850940 0.073844 -2.536593 40 1 0 -6.007275 -1.482874 0.954269 41 1 0 -5.250594 -0.311711 -3.118332 42 1 0 -3.526830 2.336759 2.297458 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626791 4.576575 -1.107827 45 1 0 5.120123 -0.901457 2.299376 46 1 0 3.127975 -0.143616 -1.438538 47 1 0 7.252037 -0.185694 1.319898 48 1 0 5.279121 0.576748 -2.436342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466472 0.000000 3 F 8.798778 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154512 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820515 7 N 6.013198 4.803950 6.617494 2.799070 1.362829 8 N 7.242635 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862224 9.585113 11.098339 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065579 2.381261 4.152925 2.433466 2.951292 14 C 3.921290 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270046 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436432 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043823 3.891534 6.169416 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188618 5.935241 23 C 7.538967 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633309 25 C 7.157717 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749514 12.494540 6.593839 7.748183 27 C 4.999936 8.098335 11.140165 4.952739 6.723563 28 C 6.100935 10.027578 13.602951 7.517211 8.763886 29 C 6.319800 9.462841 12.364810 6.121596 7.868873 30 C 6.794755 10.355674 13.551112 7.320368 8.824343 31 C 8.222136 11.748097 14.813810 8.545906 10.059038 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336456 3.898425 7.469130 2.614710 2.077559 34 H 3.494502 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961739 2.559143 5.235992 36 H 4.789107 3.900817 5.475180 3.133733 5.219708 37 H 3.803856 4.596842 7.096077 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952677 3.520259 6.183514 4.903520 2.135518 43 H 2.455652 6.854489 11.166266 6.236341 6.769728 44 H 8.089686 6.457728 7.224877 4.645755 3.142787 45 H 4.451947 8.718828 12.727474 7.086922 7.985413 46 H 4.934414 7.488665 10.224989 4.035264 6.088122 47 H 6.797116 10.879860 14.592179 8.552230 9.659607 48 H 7.142876 9.942611 12.487314 6.276470 8.179559 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689435 12.667077 0.000000 10 C 3.249780 3.008342 4.536124 10.423387 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459502 1.555469 13 C 4.698921 3.474842 4.471522 11.875762 1.542525 14 C 3.052687 5.432875 7.086058 10.151965 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790449 12.280683 2.561114 18 C 1.385124 6.021761 7.786291 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276493 3.879303 20 C 6.874015 4.792031 5.348427 13.639982 3.858983 21 C 6.070747 2.209495 1.328074 12.275968 3.633212 22 C 2.321374 6.534364 8.006424 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721044 8.614850 5.408938 5.583196 25 C 6.411318 1.326980 1.359066 11.710861 4.165216 26 C 3.758695 7.884895 9.662433 4.843259 6.870386 27 C 2.843805 6.537183 8.613543 4.844128 5.649838 28 C 4.896248 8.738850 10.580899 3.518763 7.971275 29 C 4.232056 7.539680 9.628525 3.519036 6.942312 30 C 5.092854 8.590459 10.571602 2.595953 8.009673 31 C 6.490310 9.718252 11.702342 1.164493 9.328535 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966926 2.749237 4.169541 9.485038 2.168106 34 H 4.085546 3.319472 3.931722 11.152385 2.198919 35 H 2.834856 5.341112 7.231971 9.378972 2.853457 36 H 4.090496 5.570109 7.054954 11.121974 2.787628 37 H 3.281496 6.433136 8.042077 10.193265 3.518982 38 H 3.805199 1.944328 4.082391 9.748193 1.947732 39 H 5.318944 3.593342 5.007764 11.589255 2.725888 40 H 7.606464 6.136540 5.891145 15.110595 4.740157 41 H 7.619195 5.362977 5.929036 14.056130 4.728900 42 H 6.426026 3.239006 2.155235 12.889464 4.038667 43 H 3.364635 7.402655 8.758725 7.761502 5.882700 44 H 7.113768 2.106051 2.154522 11.860788 5.001758 45 H 4.121744 8.288079 9.906100 5.643002 7.159261 46 H 2.464422 5.816730 7.978502 5.660450 4.876566 47 H 5.861637 9.677386 11.439223 3.502120 8.946680 48 H 4.859213 7.683273 9.834425 3.502684 7.268850 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656083 1.400565 3.660191 4.953197 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675444 6.175824 5.474996 22 C 3.934210 4.642333 6.243916 4.770235 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732935 8.383774 6.649091 4.749560 27 C 5.245067 5.861374 7.107406 5.410725 4.137943 28 C 7.392063 7.861328 9.489638 7.728579 5.999401 29 C 6.610319 7.126261 8.378306 6.688103 5.526346 30 C 7.576700 8.040538 9.494647 7.752526 6.331639 31 C 8.953647 9.362704 10.795380 9.062183 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528001 7.248545 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385579 6.903203 8.649382 6.958021 4.881147 46 H 4.593901 5.274525 6.268402 4.647413 3.731602 47 H 8.330742 8.757210 10.470488 8.704675 6.895202 48 H 7.070924 7.559789 8.627080 7.013307 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861307 4.598459 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978011 4.408620 7.281919 5.662792 5.154010 26 C 9.169220 9.211026 2.517350 10.538361 10.579030 27 C 8.161639 7.638497 2.491409 9.467798 9.012946 28 C 10.367332 10.208169 3.789829 11.729569 11.589782 29 C 9.484156 8.808541 3.773565 10.773886 10.173540 30 C 10.516459 10.035323 4.287112 11.844478 11.413322 31 C 11.863790 11.254793 5.718557 13.177788 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663343 4.312750 5.510102 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831621 7.138585 4.449513 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290561 9.600153 2.749768 10.661805 10.942216 46 H 7.405565 6.685271 2.681126 8.666855 8.047695 47 H 11.295338 11.235329 4.663577 12.666274 12.615767 48 H 9.823510 8.890798 4.640229 11.059248 10.223297 21 22 23 24 25 21 C 0.000000 22 C 6.943346 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838265 2.544370 9.852542 0.000000 25 C 2.099198 7.726610 5.714545 7.954383 0.000000 26 C 8.876004 3.033873 11.155522 1.407326 9.063130 27 C 8.001070 3.787493 9.818236 1.406719 7.761469 28 C 9.906658 4.420307 12.263356 2.432158 9.877621 29 C 9.128001 4.971499 11.055263 2.432744 8.693275 30 C 10.027680 5.233406 12.225404 2.812985 9.715029 31 C 11.248967 6.641132 13.498465 4.244445 10.784047 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204491 3.880106 6.150101 4.678642 3.884426 34 H 2.655013 4.679350 5.114030 6.091564 4.152819 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208031 5.794530 4.341406 6.430614 6.653066 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702241 5.725629 5.152479 5.656116 3.169620 39 H 4.720159 7.344006 3.376333 7.484913 4.333996 40 H 5.113084 8.550807 2.165304 10.020295 6.412706 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014811 5.213911 8.232113 3.158055 43 H 7.691027 1.079840 9.873215 2.951863 8.542323 44 H 3.144070 8.542284 6.316849 8.513521 1.081194 45 H 9.028985 2.735620 11.396907 2.167918 9.443224 46 H 7.407864 4.055270 8.918999 2.150473 7.064180 47 H 10.753240 5.077789 13.250782 3.414148 10.783765 48 H 9.452034 5.912821 11.208967 3.415002 8.790960 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753366 4.996368 6.856486 6.232700 7.070328 34 H 7.117413 6.553039 8.336076 7.858330 8.671121 35 H 6.285651 4.731334 7.230721 5.922869 7.081770 36 H 7.731044 6.403120 8.795901 7.649485 8.767221 37 H 6.553301 5.577663 7.656600 6.836483 7.786924 38 H 6.978575 5.313007 7.832424 6.386068 7.580459 39 H 8.873562 7.092420 9.763115 8.169984 9.456326 40 H 11.188943 10.286190 12.429107 11.619819 12.634219 41 H 11.280962 9.559383 12.219590 10.642998 11.935766 42 H 9.202455 8.555383 10.313719 9.738877 10.565173 43 H 2.923118 4.331288 4.262451 5.333449 5.311677 44 H 9.619119 8.170876 10.320257 8.979339 10.031820 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388495 3.254110 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326746 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100885 2.477809 4.869334 4.902254 1.773625 38 H 8.746988 4.050810 2.622737 3.475658 3.514519 39 H 10.606930 4.337830 4.556490 4.591402 3.577349 40 H 13.994369 4.506905 6.160136 4.655485 6.452804 41 H 13.083751 5.824362 6.625312 6.122599 5.582449 42 H 11.832912 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729051 5.470123 5.943554 44 H 11.002299 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939120 7.127623 6.753682 46 H 4.603572 5.596177 4.531223 6.060548 3.866364 47 H 2.682162 8.978485 7.733194 9.167167 8.252330 48 H 2.681942 8.070491 6.731983 8.385308 6.132781 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946891 6.149105 6.084097 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824789 5.582183 6.726573 8.406954 9.393129 44 H 7.344237 8.397216 3.696229 4.729292 7.238567 45 H 8.043313 6.772258 7.496541 9.374202 11.223473 46 H 5.570010 4.956459 4.420896 6.082799 9.537921 47 H 9.782850 8.574496 8.855647 10.817118 13.327630 48 H 7.892357 7.243003 6.477596 8.146217 11.963320 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691127 0.000000 44 H 5.901001 4.174065 9.359459 0.000000 45 H 11.715423 9.233409 2.257619 10.081296 0.000000 46 H 8.546951 8.024734 4.805788 7.450295 4.302904 47 H 13.267613 11.113162 4.708523 11.232288 2.452906 48 H 10.589115 10.151417 6.355256 8.959185 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620747 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347842453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1644 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2300 2063. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003293 -0.000002390 2 9 0.000000442 -0.000002858 -0.000000818 3 9 -0.000000110 0.000000818 -0.000000208 4 8 -0.000000279 0.000001553 0.000000622 5 7 -0.000000288 -0.000001232 0.000003266 6 7 0.000000205 -0.000000087 -0.000001602 7 7 -0.000000447 0.000000169 0.000004130 8 7 -0.000000458 -0.000001511 0.000005770 9 7 -0.000000443 0.000003460 0.000000009 10 6 -0.000000019 -0.000000058 0.000000107 11 6 0.000000232 -0.000000472 -0.000001831 12 6 0.000000003 -0.000001515 0.000001420 13 6 -0.000000067 0.000000152 0.000000022 14 6 0.000000210 0.000001082 -0.000003128 15 6 0.000000260 -0.000001143 -0.000001733 16 6 0.000000226 -0.000001212 -0.000000444 17 6 -0.000000221 0.000001813 0.000000425 18 6 0.000000350 -0.000001056 -0.000001479 19 6 0.000000228 -0.000001051 -0.000000476 20 6 -0.000000294 0.000002068 0.000000278 21 6 -0.000000084 -0.000002406 0.000004219 22 6 0.000000534 -0.000002808 -0.000002109 23 6 -0.000000060 0.000000611 -0.000000107 24 6 0.000000154 -0.000000088 -0.000001302 25 6 -0.000000673 0.000000144 0.000005592 26 6 0.000000313 -0.000000933 -0.000001479 27 6 -0.000000128 0.000001705 -0.000000785 28 6 0.000000127 -0.000000028 -0.000001157 29 6 -0.000000273 0.000002613 -0.000000420 30 6 -0.000000154 0.000001756 -0.000000614 31 6 -0.000000286 0.000002703 -0.000000286 32 1 0.000000470 -0.000001610 -0.000002300 33 1 0.000000037 -0.000001639 0.000001551 34 1 0.000000260 -0.000002870 0.000000985 35 1 0.000000025 0.000002233 -0.000002697 36 1 0.000000171 0.000001515 -0.000003175 37 1 0.000000408 0.000000725 -0.000004459 38 1 -0.000000410 0.000001604 0.000001939 39 1 -0.000000447 0.000002928 0.000000693 40 1 0.000000362 -0.000002175 -0.000000848 41 1 -0.000000491 0.000003345 0.000000577 42 1 0.000000025 -0.000003571 0.000003788 43 1 0.000000715 -0.000003784 -0.000002329 44 1 -0.000000867 0.000001062 0.000006628 45 1 0.000000500 -0.000002295 -0.000001926 46 1 -0.000000238 0.000002340 -0.000000595 47 1 0.000000230 -0.000000683 -0.000001327 48 1 -0.000000503 0.000003981 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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 DE= 4.14D-11 DEPred=-6.65D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.97675263D-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: 0.48421 0.51579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 -0.00000 0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 -0.00000 0.00000 -0.00000 2.67572 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 -0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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-3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.765555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.779802 2.571936 2 9 0 -3.577694 -1.139210 1.743113 3 9 0 -7.049517 -1.127860 -1.420464 4 8 0 -0.882469 0.274163 -1.279908 5 7 0 -2.122124 2.064591 0.712167 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770890 -0.407741 8 7 0 -3.447468 3.818505 0.734402 9 7 0 8.667866 0.997762 -1.656627 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443061 0.809675 1.014520 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817699 -2.546684 -0.933204 15 6 0 0.479824 -1.401656 0.870028 16 6 0 -3.987531 -0.910856 0.464960 17 6 0 -3.547702 -0.259430 -1.777332 18 6 0 2.665980 -0.992368 1.062384 19 6 0 -5.327032 -1.140552 0.184222 20 6 0 -4.884654 -0.475830 -2.111448 21 6 0 -3.105022 2.705781 1.373430 22 6 0 2.426222 -1.373314 2.361539 23 6 0 -5.752033 -0.912987 -1.119044 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625296 3.807669 -0.347715 26 6 0 5.140658 -0.577546 1.264736 27 6 0 4.032657 -0.150477 -0.843011 28 6 0 6.350614 -0.175560 0.717263 29 6 0 5.237880 0.253478 -1.401961 30 6 0 6.408405 0.244289 -0.624112 31 6 0 7.654303 0.659641 -1.193583 32 1 0 -1.532781 -2.017347 1.027974 33 1 0 -0.384595 1.023916 1.175026 34 1 0 -1.874206 0.421606 1.936217 35 1 0 -0.168683 -2.145070 -1.712381 36 1 0 -1.810728 -2.717976 -1.355547 37 1 0 -0.414594 -3.508373 -0.604826 38 1 0 -1.072616 1.231538 -1.347327 39 1 0 -2.850941 0.073849 -2.536592 40 1 0 -6.007275 -1.482877 0.954267 41 1 0 -5.250594 -0.311706 -3.118332 42 1 0 -3.526831 2.336755 2.297462 43 1 0 3.115725 -1.435888 3.190227 44 1 0 -2.626791 4.576577 -1.107819 45 1 0 5.120117 -0.901428 2.299384 46 1 0 3.127980 -0.143643 -1.438548 47 1 0 7.252032 -0.185668 1.319906 48 1 0 5.279127 0.576720 -2.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466471 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665511 4.289582 6.325971 0.000000 5 N 5.154510 3.666862 6.246523 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148371 4.820516 7 N 6.013196 4.803950 6.617494 2.799070 1.362829 8 N 7.242633 5.060968 6.487274 4.816536 2.198464 9 N 9.384216 12.887149 15.862225 9.585114 11.098342 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397108 2.406579 3.868617 12 C 3.742051 2.980883 6.412140 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094048 6.409840 2.842811 5.066816 15 C 1.766452 4.158679 7.874789 3.047366 4.337041 16 C 5.270045 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282390 10.028648 4.436431 5.691537 19 C 6.573656 2.343145 2.354173 4.888685 4.563234 20 C 7.452785 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891535 6.169416 4.229977 1.347027 22 C 1.723894 6.040220 10.205558 5.188617 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228121 6.633309 25 C 7.157715 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494539 6.593836 7.748175 27 C 4.999937 8.098338 11.140167 4.952743 6.723574 28 C 6.100935 10.027576 13.602950 7.517209 8.763880 29 C 6.319801 9.462844 12.364811 6.121601 7.868883 30 C 6.794755 10.355675 13.551112 7.320369 8.824345 31 C 8.222136 11.748098 14.813810 8.545907 10.059041 32 H 2.777836 2.337566 6.100854 3.316661 4.136336 33 H 3.336454 3.898425 7.469129 2.614710 2.077559 34 H 3.494500 2.318471 6.360188 3.368789 2.063774 35 H 4.399893 4.957171 6.961739 2.559143 5.235992 36 H 4.789108 3.900816 5.475180 3.133733 5.219708 37 H 3.803857 4.596841 7.096078 3.870688 5.975622 38 H 5.272826 4.631056 6.426154 0.978400 2.457022 39 H 6.527046 4.507278 4.507537 2.343985 3.879261 40 H 6.968351 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486969 42 H 5.952675 3.520259 6.183514 4.903520 2.135518 43 H 2.455651 6.854489 11.166266 6.236340 6.769727 44 H 8.089684 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718824 12.727472 7.086916 7.985398 46 H 4.934414 7.488670 10.224992 4.035273 6.088141 47 H 6.797116 10.879858 14.592178 8.552226 9.659597 48 H 7.142877 9.942616 12.487317 6.276477 8.179575 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689438 12.667081 0.000000 10 C 3.249780 3.008341 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594039 2.448685 3.626179 10.459505 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370980 4.767717 12.973166 2.584762 17 C 5.536479 3.757089 4.790449 12.280684 2.561114 18 C 1.385124 6.021760 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348427 13.639983 3.858983 21 C 6.070747 2.209495 1.328074 12.275971 3.633212 22 C 2.321374 6.534362 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555873 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884886 9.662423 4.843259 6.870383 27 C 2.843805 6.537195 8.613555 4.844129 5.649842 28 C 4.896248 8.738843 10.580891 3.518764 7.971273 29 C 4.232056 7.539691 9.628538 3.519036 6.942316 30 C 5.092854 8.590461 10.571604 2.595953 8.009673 31 C 6.490311 9.718254 11.702345 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970468 2.149315 33 H 2.966927 2.749237 4.169541 9.485041 2.168106 34 H 4.085547 3.319472 3.931722 11.152388 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944328 4.082391 9.748195 1.947732 39 H 5.318944 3.593342 5.007764 11.589256 2.725888 40 H 7.606464 6.136540 5.891146 15.110596 4.740157 41 H 7.619195 5.362976 5.929036 14.056131 4.728900 42 H 6.426027 3.239006 2.155235 12.889467 4.038667 43 H 3.364635 7.402653 8.758723 7.761502 5.882699 44 H 7.113769 2.106051 2.154522 11.860791 5.001758 45 H 4.121745 8.288064 9.906082 5.643002 7.159256 46 H 2.464422 5.816751 7.978524 5.660450 4.876574 47 H 5.861637 9.677375 11.439209 3.502120 8.946677 48 H 4.859213 7.683292 9.834445 3.502684 7.268856 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090412 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831270 4.512453 17 C 3.595476 3.656082 1.400565 3.660191 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853858 5.853041 20 C 4.771024 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474996 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107534 2.803678 5.201073 6.559821 24 C 4.962668 5.601773 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732929 8.383772 6.649094 4.749560 27 C 5.245067 5.861382 7.107409 5.410720 4.137943 28 C 7.392064 7.861324 9.489637 7.728581 5.999401 29 C 6.610319 7.126269 8.378309 6.688099 5.526346 30 C 7.576700 8.040540 9.494648 7.752525 6.331640 31 C 8.953647 9.362706 10.795380 9.062182 7.744713 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835015 4.261517 3.162673 35 H 2.176607 4.217884 3.561222 1.090702 2.764428 36 H 2.180662 4.265761 2.718119 1.092621 3.454347 37 H 2.170653 4.724994 4.031859 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137684 2.884443 3.975233 6.451711 5.662736 43 H 4.967906 5.528000 7.248544 5.805892 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021553 45 H 6.385580 6.903191 8.649378 6.958028 4.881148 46 H 4.593900 5.274540 6.268407 4.647404 3.731602 47 H 8.330742 8.757203 10.470486 8.704680 6.895202 48 H 7.070924 7.559801 8.627084 7.013300 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349223 6.861306 4.598459 5.043225 22 C 6.704260 7.352466 1.374921 8.056540 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851901 1.474285 9.310734 9.222837 25 C 4.978012 4.408620 7.281918 5.662793 5.154010 26 C 9.169218 9.211024 2.517350 10.538360 10.579028 27 C 8.161641 7.638500 2.491409 9.467801 9.012948 28 C 10.367331 10.208168 3.789829 11.729568 11.589780 29 C 9.484159 8.808543 3.773566 10.773888 10.173542 30 C 10.516460 10.035324 4.287113 11.844479 11.413322 31 C 11.863791 11.254794 5.718557 13.177789 12.623677 32 H 2.750837 3.875554 4.322194 3.984599 4.844306 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834893 4.175145 5.123649 35 H 4.565928 3.870094 4.130782 5.587014 5.018565 36 H 3.364283 3.039643 5.372619 4.150127 3.879127 37 H 4.545043 4.663344 4.312750 5.510102 5.607822 38 H 4.046105 2.921290 4.972883 5.106125 4.246247 39 H 3.357201 1.083064 6.672770 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978521 3.405832 1.083819 42 H 3.757298 4.831621 7.138584 4.449514 5.403037 43 H 7.626204 8.394162 2.219616 8.966797 9.645493 44 H 5.868319 4.968228 7.983505 6.453390 5.624236 45 H 9.290557 9.600149 2.749769 10.661802 10.942213 46 H 7.405570 6.685276 2.681126 8.666859 8.047699 47 H 11.295335 11.235327 4.663577 12.666271 12.615765 48 H 9.823515 8.890802 4.640229 11.059251 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900012 0.000000 24 C 7.838266 2.544370 9.852542 0.000000 25 C 2.099198 7.726608 5.714545 7.954383 0.000000 26 C 8.875995 3.033873 11.155521 1.407326 9.063120 27 C 8.001081 3.787494 9.818237 1.406719 7.761481 28 C 9.906651 4.420307 12.263355 2.432158 9.877613 29 C 9.128012 4.971499 11.055264 2.432744 8.693287 30 C 10.027682 5.233406 12.225404 2.812985 9.715031 31 C 11.248970 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678643 3.884426 34 H 2.655013 4.679349 5.114030 6.091565 4.152818 35 H 6.455623 4.891417 5.748380 4.940920 6.582732 36 H 6.208032 5.794531 4.341406 6.430614 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702240 5.725627 5.152479 5.656116 3.169620 39 H 4.720159 7.344005 3.376333 7.484913 4.333995 40 H 5.113084 8.550806 2.165304 10.020296 6.412707 41 H 5.821051 9.491549 2.147122 9.899200 5.615849 42 H 1.080712 7.014810 5.213911 8.232113 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542282 6.316849 8.513521 1.081194 45 H 9.028968 2.735619 11.396905 2.167918 9.443207 46 H 7.407885 4.055270 8.919003 2.150473 7.064203 47 H 10.753228 5.077789 13.250780 3.414148 10.783752 48 H 9.452052 5.912821 11.208971 3.415002 8.790981 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101644 7.543413 8.420619 33 H 5.753360 4.996378 6.856481 6.232709 7.070330 34 H 7.117408 6.553047 8.336073 7.858337 8.671123 35 H 6.285655 4.731328 7.230724 5.922864 7.081769 36 H 7.731047 6.403116 8.795903 7.649481 8.767221 37 H 6.553307 5.577656 7.656604 6.836476 7.786923 38 H 6.978570 5.313014 7.832420 6.386075 7.580460 39 H 8.873560 7.092423 9.763113 8.169986 9.456327 40 H 11.188942 10.286192 12.429106 11.619822 12.634220 41 H 11.280961 9.559385 12.219589 10.643000 11.935767 42 H 9.202447 8.555394 10.313713 9.738888 10.565175 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619109 8.170888 10.320248 8.979351 10.031822 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388498 3.254110 0.000000 34 H 10.032188 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622737 3.475658 3.514519 39 H 10.606931 4.337831 4.556490 4.591401 3.577350 40 H 13.994370 4.506905 6.160136 4.655485 6.452803 41 H 13.083752 5.824363 6.625312 6.122598 5.582449 42 H 11.832915 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729049 5.470122 5.943555 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939107 7.127613 6.753689 46 H 4.603572 5.596176 4.531241 6.060562 3.866353 47 H 2.682163 8.978485 7.733185 9.167160 8.252335 48 H 2.681942 8.070491 6.731997 8.385319 6.132773 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017902 4.842630 0.000000 39 H 3.204870 4.743398 2.432495 0.000000 40 H 4.946890 6.149105 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824790 5.582183 6.726571 8.406953 9.393128 44 H 7.344238 8.397216 3.696229 4.729292 7.238567 45 H 8.043319 6.772269 7.496532 9.374198 11.223470 46 H 5.570002 4.956444 4.420911 6.082804 9.537925 47 H 9.782854 8.574503 8.855640 10.817115 13.327628 48 H 7.892350 7.242992 6.477608 8.146222 11.963324 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901001 4.174065 9.359456 0.000000 45 H 11.715420 9.233393 2.257617 10.081278 0.000000 46 H 8.546954 8.024753 4.805789 7.450318 4.302904 47 H 13.267611 11.113151 4.708522 11.232273 2.452906 48 H 10.589118 10.151434 6.355256 8.959207 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690346 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347572338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3191 624. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 2 cycles NFock= 2 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 0.000000953 -0.000003219 -0.000002523 2 9 0.000000417 -0.000002842 -0.000000875 3 9 -0.000000179 0.000000809 -0.000000228 4 8 -0.000000280 0.000001585 0.000000622 5 7 -0.000000440 -0.000001180 0.000003410 6 7 0.000000230 -0.000000001 -0.000001881 7 7 -0.000000436 0.000000030 0.000004257 8 7 -0.000000529 -0.000001502 0.000005861 9 7 -0.000000528 0.000003430 0.000000048 10 6 -0.000000127 -0.000000052 0.000000132 11 6 0.000000210 -0.000000463 -0.000001911 12 6 -0.000000041 -0.000001441 0.000001410 13 6 -0.000000153 0.000000112 0.000000025 14 6 0.000000191 0.000001077 -0.000003133 15 6 -0.000000009 -0.000001258 -0.000001485 16 6 0.000000325 -0.000001181 -0.000000524 17 6 -0.000000111 0.000001804 0.000000569 18 6 0.000000498 -0.000001153 -0.000001056 19 6 0.000000282 -0.000001052 -0.000000415 20 6 -0.000000274 0.000002084 0.000000215 21 6 0.000000145 -0.000002590 0.000004114 22 6 0.000000434 -0.000002827 -0.000002090 23 6 -0.000000067 0.000000595 -0.000000053 24 6 0.000000183 -0.000000083 -0.000001307 25 6 -0.000000675 0.000000268 0.000005458 26 6 0.000000372 -0.000000942 -0.000001443 27 6 -0.000000136 0.000001731 -0.000000847 28 6 0.000000100 -0.000000061 -0.000001108 29 6 -0.000000284 0.000002645 -0.000000471 30 6 -0.000000235 0.000001725 -0.000000559 31 6 -0.000000064 0.000002781 -0.000000392 32 1 0.000000491 -0.000001606 -0.000002303 33 1 0.000000044 -0.000001643 0.000001555 34 1 0.000000288 -0.000002855 0.000000949 35 1 0.000000027 0.000002233 -0.000002701 36 1 0.000000185 0.000001519 -0.000003169 37 1 0.000000415 0.000000711 -0.000004455 38 1 -0.000000390 0.000001587 0.000001915 39 1 -0.000000462 0.000002922 0.000000681 40 1 0.000000350 -0.000002174 -0.000000853 41 1 -0.000000507 0.000003343 0.000000553 42 1 0.000000044 -0.000003531 0.000003726 43 1 0.000000659 -0.000003773 -0.000002426 44 1 -0.000000876 0.000001087 0.000006611 45 1 0.000000496 -0.000002322 -0.000001958 46 1 -0.000000274 0.000002368 -0.000000609 47 1 0.000000242 -0.000000710 -0.000001343 48 1 -0.000000505 0.000004013 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006611 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000063 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= -3.73D-11 DEPred=-3.77D-12 R= 9.90D+00 Trust test= 9.90D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.20679534D-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: 0.45563 0.54437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 -0.00000 0.00000 -0.00000 -0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 -0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 -0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 -0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91034 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89482 0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 -0.00000 0.00000 0.00000 1.88948 A36 1.97867 -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=-3.665106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577692 -1.139208 1.743114 3 9 0 -7.049518 -1.127862 -1.420461 4 8 0 -0.882470 0.274163 -1.279910 5 7 0 -2.122124 2.064592 0.712164 6 7 0 1.551500 -1.020739 0.240377 7 7 0 -1.799245 2.770889 -0.407745 8 7 0 -3.447469 3.818505 0.734399 9 7 0 8.667867 0.997762 -1.656626 10 6 0 -1.573647 -0.217556 -0.146182 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809677 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546683 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987530 -0.910856 0.464961 17 6 0 -3.547703 -0.259432 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184224 20 6 0 -4.884655 -0.475833 -2.111447 21 6 0 -3.105022 2.705782 1.373428 22 6 0 2.426221 -1.373314 2.361540 23 6 0 -5.752034 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497264 25 6 0 -2.625298 3.807669 -0.347718 26 6 0 5.140660 -0.577555 1.264735 27 6 0 4.032656 -0.150469 -0.843008 28 6 0 6.350616 -0.175569 0.717261 29 6 0 5.237879 0.253486 -1.401957 30 6 0 6.408406 0.244290 -0.624110 31 6 0 7.654304 0.659641 -1.193581 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384595 1.023918 1.175023 34 1 0 -1.874204 0.421608 1.936215 35 1 0 -0.168682 -2.145070 -1.712381 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508373 -0.604825 38 1 0 -1.072617 1.231537 -1.347330 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007274 -1.482876 0.954270 41 1 0 -5.250596 -0.311710 -3.118331 42 1 0 -3.526830 2.336757 2.297461 43 1 0 3.115724 -1.435888 3.190228 44 1 0 -2.626793 4.576576 -1.107823 45 1 0 5.120121 -0.901444 2.299380 46 1 0 3.127978 -0.143628 -1.438542 47 1 0 7.252035 -0.185684 1.319902 48 1 0 5.279125 0.576735 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466469 0.000000 3 F 8.798776 4.697010 0.000000 4 O 4.665513 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346108 8.760557 3.148373 4.820515 7 N 6.013197 4.803949 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816536 2.198464 9 N 9.384216 12.887148 15.862226 9.585115 11.098342 10 C 3.910794 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098057 6.397107 2.406579 3.868617 12 C 3.742052 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158677 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552559 6.282388 10.028648 4.436434 5.691538 19 C 6.573654 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040218 10.205558 5.188619 5.935241 23 C 7.538965 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662025 11.190141 5.228123 6.633310 25 C 7.157717 5.454376 6.714459 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593840 7.748181 27 C 4.999936 8.098336 11.140168 4.952743 6.723569 28 C 6.100935 10.027576 13.602952 7.517212 8.763885 29 C 6.319800 9.462841 12.364812 6.121600 7.868879 30 C 6.794755 10.355673 13.551114 7.320371 8.824345 31 C 8.222136 11.748097 14.813812 8.545909 10.059041 32 H 2.777836 2.337566 6.100852 3.316661 4.136336 33 H 3.336456 3.898424 7.469130 2.614710 2.077559 34 H 3.494500 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789107 3.900817 5.475181 3.133732 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968349 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520259 6.183515 4.903521 2.135518 43 H 2.455651 6.854487 11.166265 6.236342 6.769728 44 H 8.089686 6.457727 7.224877 4.645755 3.142787 45 H 4.451947 8.718825 12.727473 7.086922 7.985408 46 H 4.934414 7.488667 10.224992 4.035270 6.088132 47 H 6.797116 10.879858 14.592180 8.552231 9.659604 48 H 7.142876 9.942613 12.487318 6.276475 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101373 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636468 10.689439 12.667081 0.000000 10 C 3.249781 3.008341 4.536124 10.423389 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448684 3.626179 10.459504 1.555469 13 C 4.698921 3.474842 4.471523 11.875764 1.542525 14 C 3.052687 5.432874 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973166 2.584762 17 C 5.536480 3.757089 4.790450 12.280686 2.561113 18 C 1.385124 6.021762 7.786291 6.883043 4.476093 19 C 6.879805 5.300479 5.331763 14.276495 3.879303 20 C 6.874016 4.792031 5.348428 13.639985 3.858983 21 C 6.070747 2.209495 1.328074 12.275971 3.633212 22 C 2.321374 6.534365 8.006423 7.792675 4.860390 23 C 7.429753 5.449903 5.579722 14.555875 4.346148 24 C 2.464449 6.721047 8.614852 5.408938 5.583197 25 C 6.411320 1.326980 1.359066 11.710866 4.165216 26 C 3.758695 7.884894 9.662430 4.843259 6.870385 27 C 2.843805 6.537191 8.613550 4.844129 5.649841 28 C 4.896248 8.738849 10.580897 3.518764 7.971276 29 C 4.232056 7.539688 9.628533 3.519036 6.942315 30 C 5.092854 8.590463 10.571605 2.595953 8.009674 31 C 6.490311 9.718256 11.702346 1.164493 9.328537 32 H 3.335614 5.005945 6.148933 10.970468 2.149314 33 H 2.966926 2.749236 4.169541 9.485040 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570108 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805201 1.944328 4.082391 9.748197 1.947732 39 H 5.318945 3.593342 5.007765 11.589259 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740156 41 H 7.619196 5.362977 5.929037 14.056134 4.728900 42 H 6.426026 3.239005 2.155235 12.889466 4.038666 43 H 3.364635 7.402655 8.758724 7.761503 5.882700 44 H 7.113770 2.106051 2.154522 11.860794 5.001757 45 H 4.121745 8.288075 9.906093 5.643002 7.159259 46 H 2.464422 5.816741 7.978513 5.660450 4.876570 47 H 5.861637 9.677384 11.439219 3.502120 8.946680 48 H 4.859213 7.683284 9.834436 3.502684 7.268853 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120348 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400564 3.660191 4.953198 18 C 3.694939 4.487078 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853859 5.853040 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642333 6.243916 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962669 5.601773 7.088208 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732933 8.383774 6.649092 4.749560 27 C 5.245067 5.861378 7.107408 5.410722 4.137943 28 C 7.392064 7.861327 9.489639 7.728580 5.999401 29 C 6.610319 7.126265 8.378308 6.688101 5.526346 30 C 7.576700 8.040540 9.494648 7.752525 6.331640 31 C 8.953647 9.362705 10.795381 9.062182 7.744714 32 H 1.093025 2.828478 2.647662 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162671 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776302 39 H 3.791001 3.890240 2.135170 3.684035 4.987603 40 H 5.161876 5.107982 3.433495 5.623695 6.488154 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451712 5.662734 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351472 7.021554 45 H 6.385580 6.903198 8.649381 6.958024 4.881148 46 H 4.593900 5.274532 6.268405 4.647408 3.731602 47 H 8.330742 8.757207 10.470488 8.704677 6.895202 48 H 7.070924 7.559795 8.627083 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871030 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206834 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955863 7.851903 1.474286 9.310734 9.222838 25 C 4.978011 4.408620 7.281920 5.662792 5.154010 26 C 9.169219 9.211027 2.517350 10.538360 10.579031 27 C 8.161640 7.638500 2.491409 9.467800 9.012949 28 C 10.367332 10.208170 3.789830 11.729568 11.589783 29 C 9.484158 8.808544 3.773566 10.773888 10.173543 30 C 10.516460 10.035325 4.287113 11.844479 11.413324 31 C 11.863791 11.254796 5.718557 13.177789 12.623679 32 H 2.750836 3.875553 4.322194 3.984598 4.844304 33 H 4.150745 4.513163 3.658429 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870095 4.130782 5.587015 5.018567 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545043 4.663343 4.312749 5.510102 5.607822 38 H 4.046105 2.921291 4.972886 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138584 4.449514 5.403038 43 H 7.626203 8.394162 2.219616 8.966795 9.645493 44 H 5.868319 4.968228 7.983508 6.453389 5.624236 45 H 9.290559 9.600152 2.749769 10.661803 10.942216 46 H 7.405567 6.685275 2.681127 8.666858 8.047699 47 H 11.295337 11.235330 4.663577 12.666273 12.615768 48 H 9.823513 8.890802 4.640229 11.059251 10.223301 21 22 23 24 25 21 C 0.000000 22 C 6.943345 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838266 2.544370 9.852543 0.000000 25 C 2.099198 7.726610 5.714545 7.954386 0.000000 26 C 8.876000 3.033873 11.155522 1.407326 9.063128 27 C 8.001075 3.787494 9.818238 1.406719 7.761476 28 C 9.906655 4.420307 12.263357 2.432158 9.877621 29 C 9.128007 4.971499 11.055265 2.432744 8.693284 30 C 10.027682 5.233406 12.225405 2.812985 9.715033 31 C 11.248970 6.641133 13.498467 4.244445 10.784052 32 H 4.989912 4.226923 4.861211 5.705581 6.084153 33 H 3.204490 3.880106 6.150101 4.678643 3.884426 34 H 2.655013 4.679349 5.114030 6.091564 4.152818 35 H 6.455624 4.891417 5.748382 4.940920 6.582732 36 H 6.208032 5.794531 4.341407 6.430614 6.653065 37 H 7.054617 4.629041 5.957240 5.383771 7.647077 38 H 3.702241 5.725630 5.152480 5.656118 3.169620 39 H 4.720160 7.344007 3.376333 7.484916 4.333996 40 H 5.113084 8.550805 2.165304 10.020295 6.412706 41 H 5.821052 9.491549 2.147123 9.899202 5.615850 42 H 1.080712 7.014809 5.213911 8.232112 3.158055 43 H 7.691026 1.079840 9.873214 2.951863 8.542323 44 H 3.144070 8.542285 6.316849 8.513523 1.081194 45 H 9.028978 2.735620 11.396907 2.167918 9.443219 46 H 7.407874 4.055270 8.919002 2.150473 7.064193 47 H 10.753235 5.077790 13.250782 3.414148 10.783762 48 H 9.452044 5.912821 11.208971 3.415002 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405441 0.000000 31 C 3.727249 3.727669 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753364 4.996373 6.856484 6.232704 7.070329 34 H 7.117410 6.553042 8.336074 7.858332 8.671121 35 H 6.285653 4.731331 7.230722 5.922866 7.081769 36 H 7.731045 6.403118 8.795901 7.649483 8.767221 37 H 6.553303 5.577659 7.656601 6.836479 7.786922 38 H 6.978575 5.313012 7.832425 6.386073 7.580462 39 H 8.873563 7.092424 9.763117 8.169988 9.456329 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280963 9.559386 12.219591 10.643002 11.935769 42 H 9.202451 8.555388 10.313716 9.738882 10.565174 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619118 8.170885 10.320257 8.979348 10.031825 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388497 3.254111 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326745 3.063759 4.292575 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746992 4.050810 2.622736 3.475658 3.514518 39 H 10.606934 4.337830 4.556490 4.591402 3.577350 40 H 13.994370 4.506904 6.160136 4.655485 6.452805 41 H 13.083754 5.824361 6.625312 6.122599 5.582451 42 H 11.832914 4.954396 3.585674 2.555282 6.887870 43 H 6.648890 5.159655 4.729051 5.470121 5.943554 44 H 11.002304 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864606 5.939115 7.127618 6.753685 46 H 4.603572 5.596177 4.531231 6.060553 3.866358 47 H 2.682163 8.978485 7.733191 9.167163 8.252332 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743397 2.432496 0.000000 40 H 4.946892 6.149105 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582183 6.726574 8.406955 9.393126 44 H 7.344237 8.397216 3.696229 4.729292 7.238566 45 H 8.043316 6.772262 7.496540 9.374202 11.223471 46 H 5.570006 4.956451 4.420905 6.082803 9.537923 47 H 9.782852 8.574498 8.855647 10.817119 13.327628 48 H 7.892353 7.242997 6.477604 8.146222 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359459 0.000000 45 H 11.715423 9.233401 2.257619 10.081291 0.000000 46 H 8.546955 8.024742 4.805788 7.450308 4.302904 47 H 13.267614 11.113157 4.708523 11.232285 2.452906 48 H 10.589120 10.151425 6.355256 8.959199 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347264684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3483 2677. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 767. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003347 -0.000002301 2 9 0.000000450 -0.000002868 -0.000000756 3 9 -0.000000048 0.000000831 -0.000000191 4 8 -0.000000259 0.000001528 0.000000637 5 7 -0.000000204 -0.000001300 0.000003232 6 7 0.000000171 -0.000000126 -0.000001425 7 7 -0.000000455 0.000000307 0.000004012 8 7 -0.000000408 -0.000001540 0.000005743 9 7 -0.000000358 0.000003487 -0.000000031 10 6 0.000000039 -0.000000054 0.000000076 11 6 0.000000283 -0.000000505 -0.000001803 12 6 0.000000066 -0.000001599 0.000001429 13 6 0.000000011 0.000000175 0.000000028 14 6 0.000000222 0.000001109 -0.000003119 15 6 0.000000465 -0.000001066 -0.000001876 16 6 0.000000158 -0.000001236 -0.000000400 17 6 -0.000000311 0.000001824 0.000000307 18 6 0.000000279 -0.000000998 -0.000001769 19 6 0.000000159 -0.000001049 -0.000000535 20 6 -0.000000305 0.000002052 0.000000321 21 6 -0.000000250 -0.000002228 0.000004248 22 6 0.000000575 -0.000002786 -0.000002142 23 6 -0.000000060 0.000000611 -0.000000130 24 6 0.000000134 -0.000000096 -0.000001314 25 6 -0.000000665 0.000000058 0.000005661 26 6 0.000000279 -0.000000924 -0.000001521 27 6 -0.000000112 0.000001695 -0.000000738 28 6 0.000000157 0.000000018 -0.000001294 29 6 -0.000000189 0.000002605 -0.000000330 30 6 -0.000000074 0.000001784 -0.000000658 31 6 -0.000000587 0.000002606 -0.000000145 32 1 0.000000447 -0.000001618 -0.000002287 33 1 0.000000039 -0.000001636 0.000001544 34 1 0.000000240 -0.000002874 0.000001014 35 1 0.000000015 0.000002227 -0.000002684 36 1 0.000000158 0.000001511 -0.000003183 37 1 0.000000405 0.000000727 -0.000004462 38 1 -0.000000429 0.000001616 0.000001952 39 1 -0.000000439 0.000002931 0.000000696 40 1 0.000000372 -0.000002172 -0.000000845 41 1 -0.000000478 0.000003341 0.000000597 42 1 0.000000017 -0.000003598 0.000003825 43 1 0.000000771 -0.000003792 -0.000002252 44 1 -0.000000867 0.000001047 0.000006641 45 1 0.000000497 -0.000002314 -0.000001903 46 1 -0.000000221 0.000002346 -0.000000572 47 1 0.000000218 -0.000000695 -0.000001325 48 1 -0.000000514 0.000003984 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 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= 2.73D-12 DEPred=-3.67D-12 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.78987318D-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: 0.74764 0.25236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 0.00000 -0.00000 0.00000 3.25769 R3 2.57293 0.00000 0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 -0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 -0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 0.00000 -0.00000 0.00000 2.75625 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45668 -0.00000 -0.00000 0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 -0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 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-3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D120 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.658467D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577693 -1.139209 1.743113 3 9 0 -7.049518 -1.127861 -1.420462 4 8 0 -0.882469 0.274163 -1.279909 5 7 0 -2.122124 2.064591 0.712165 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734400 9 7 0 8.667866 0.997762 -1.656626 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809676 1.014519 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546684 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184223 20 6 0 -4.884655 -0.475832 -2.111448 21 6 0 -3.105021 2.705782 1.373428 22 6 0 2.426221 -1.373313 2.361540 23 6 0 -5.752034 -0.912988 -1.119042 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625296 3.807669 -0.347717 26 6 0 5.140659 -0.577552 1.264735 27 6 0 4.032656 -0.150471 -0.843009 28 6 0 6.350615 -0.175566 0.717262 29 6 0 5.237879 0.253484 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654304 0.659642 -1.193582 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168682 -2.145071 -1.712381 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508373 -0.604825 38 1 0 -1.072617 1.231537 -1.347329 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482876 0.954269 41 1 0 -5.250595 -0.311709 -3.118332 42 1 0 -3.526830 2.336756 2.297461 43 1 0 3.115724 -1.435887 3.190228 44 1 0 -2.626792 4.576577 -1.107822 45 1 0 5.120119 -0.901439 2.299381 46 1 0 3.127978 -0.143632 -1.438544 47 1 0 7.252034 -0.185679 1.319903 48 1 0 5.279125 0.576731 -2.436347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820515 7 N 6.013196 4.803950 6.617494 2.799070 1.362829 8 N 7.242633 5.060967 6.487275 4.816536 2.198464 9 N 9.384216 12.887148 15.862225 9.585114 11.098341 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980882 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552559 6.282389 10.028648 4.436433 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563234 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043820 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633309 25 C 7.157716 5.454377 6.714460 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593839 7.748179 27 C 4.999936 8.098336 11.140167 4.952743 6.723570 28 C 6.100935 10.027576 13.602951 7.517211 8.763883 29 C 6.319801 9.462842 12.364812 6.121600 7.868880 30 C 6.794755 10.355674 13.551113 7.320370 8.824345 31 C 8.222136 11.748097 14.813811 8.545908 10.059040 32 H 2.777836 2.337566 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469130 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789108 3.900817 5.475181 3.133732 5.219708 37 H 3.803857 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457023 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520259 6.183515 4.903520 2.135518 43 H 2.455651 6.854487 11.166266 6.236341 6.769727 44 H 8.089685 6.457728 7.224878 4.645755 3.142787 45 H 4.451947 8.718825 12.727473 7.086920 7.985404 46 H 4.934414 7.488668 10.224992 4.035271 6.088134 47 H 6.797116 10.879858 14.592179 8.552229 9.659601 48 H 7.142876 9.942614 12.487317 6.276475 8.179569 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689438 12.667080 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448684 3.626179 10.459504 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536480 3.757090 4.790450 12.280685 2.561113 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874016 4.792031 5.348428 13.639984 3.858983 21 C 6.070747 2.209495 1.328074 12.275970 3.633212 22 C 2.321374 6.534363 8.006422 7.792675 4.860389 23 C 7.429753 5.449904 5.579723 14.555874 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884891 9.662427 4.843259 6.870384 27 C 2.843805 6.537191 8.613551 4.844128 5.649841 28 C 4.896248 8.738847 10.580895 3.518763 7.971275 29 C 4.232056 7.539688 9.628533 3.519036 6.942315 30 C 5.092854 8.590461 10.571604 2.595953 8.009674 31 C 6.490310 9.718254 11.702344 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749236 4.169541 9.485039 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341112 7.231971 9.378971 2.853457 36 H 4.090496 5.570109 7.054955 11.121972 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944329 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007765 11.589257 2.725888 40 H 7.606464 6.136540 5.891146 15.110596 4.740156 41 H 7.619196 5.362977 5.929037 14.056132 4.728900 42 H 6.426026 3.239005 2.155235 12.889465 4.038666 43 H 3.364635 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860792 5.001758 45 H 4.121745 8.288071 9.906089 5.643002 7.159258 46 H 2.464422 5.816743 7.978515 5.660450 4.876571 47 H 5.861637 9.677380 11.439215 3.502120 8.946679 48 H 4.859213 7.683285 9.834438 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656082 1.400564 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298561 6.632345 6.185607 26 C 6.197912 6.732931 8.383773 6.649093 4.749560 27 C 5.245067 5.861379 7.107408 5.410722 4.137943 28 C 7.392064 7.861325 9.489638 7.728580 5.999401 29 C 6.610319 7.126265 8.378308 6.688100 5.526346 30 C 7.576700 8.040539 9.494648 7.752525 6.331640 31 C 8.953647 9.362705 10.795381 9.062182 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451711 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385580 6.903196 8.649380 6.958025 4.881148 46 H 4.593900 5.274533 6.268406 4.647407 3.731602 47 H 8.330742 8.757205 10.470487 8.704678 6.895202 48 H 7.070924 7.559796 8.627083 7.013303 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388640 24 C 7.955863 7.851902 1.474286 9.310734 9.222838 25 C 4.978012 4.408620 7.281919 5.662793 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638500 2.491409 9.467800 9.012948 28 C 10.367332 10.208169 3.789829 11.729568 11.589782 29 C 9.484158 8.808543 3.773566 10.773888 10.173542 30 C 10.516460 10.035325 4.287113 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623678 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870095 4.130782 5.587015 5.018567 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663344 4.312750 5.510103 5.607822 38 H 4.046105 2.921291 4.972885 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138583 4.449514 5.403037 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983506 6.453390 5.624237 45 H 9.290559 9.600151 2.749768 10.661803 10.942215 46 H 7.405568 6.685275 2.681127 8.666858 8.047698 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823513 8.890802 4.640229 11.059251 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838265 2.544370 9.852543 0.000000 25 C 2.099198 7.726608 5.714546 7.954384 0.000000 26 C 8.875998 3.033873 11.155522 1.407326 9.063125 27 C 8.001076 3.787494 9.818237 1.406719 7.761477 28 C 9.906653 4.420307 12.263356 2.432158 9.877617 29 C 9.128008 4.971499 11.055265 2.432744 8.693284 30 C 10.027681 5.233406 12.225405 2.812985 9.715031 31 C 11.248969 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678642 3.884425 34 H 2.655013 4.679348 5.114030 6.091564 4.152819 35 H 6.455623 4.891417 5.748381 4.940920 6.582732 36 H 6.208032 5.794531 4.341407 6.430614 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152480 5.656117 3.169620 39 H 4.720160 7.344006 3.376333 7.484915 4.333996 40 H 5.113084 8.550805 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147123 9.899201 5.615850 42 H 1.080712 7.014809 5.213911 8.232112 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542321 44 H 3.144070 8.542283 6.316850 8.513522 1.081194 45 H 9.028974 2.735620 11.396906 2.167918 9.443214 46 H 7.407876 4.055270 8.919002 2.150473 7.064195 47 H 10.753232 5.077790 13.250781 3.414148 10.783758 48 H 9.452045 5.912821 11.208970 3.415002 8.790974 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753362 4.996374 6.856482 6.232705 7.070329 34 H 7.117409 6.553043 8.336073 7.858333 8.671121 35 H 6.285653 4.731330 7.230722 5.922865 7.081769 36 H 7.731045 6.403117 8.795902 7.649482 8.767220 37 H 6.553304 5.577658 7.656602 6.836478 7.786922 38 H 6.978573 5.313012 7.832423 6.386073 7.580461 39 H 8.873562 7.092423 9.763115 8.169987 9.456328 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280962 9.559386 12.219590 10.643001 11.935768 42 H 9.202450 8.555389 10.313715 9.738883 10.565174 43 H 2.923118 4.331288 4.262451 5.333450 5.311678 44 H 9.619114 8.170885 10.320253 8.979348 10.031823 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879376 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326744 3.063759 4.292575 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506904 6.160136 4.655486 6.452805 41 H 13.083753 5.824362 6.625312 6.122599 5.582450 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470121 5.943554 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939112 7.127616 6.753686 46 H 4.603572 5.596177 4.531233 6.060555 3.866357 47 H 2.682162 8.978485 7.733188 9.167162 8.252332 48 H 2.681942 8.070491 6.731991 8.385314 6.132776 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553046 6.318489 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380117 4.748301 43 H 6.824789 5.582183 6.726572 8.406954 9.393127 44 H 7.344238 8.397217 3.696230 4.729293 7.238567 45 H 8.043317 6.772264 7.496537 9.374201 11.223471 46 H 5.570004 4.956449 4.420906 6.082803 9.537923 47 H 9.782852 8.574500 8.855644 10.817117 13.327628 48 H 7.892352 7.242995 6.477604 8.146222 11.963323 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359457 0.000000 45 H 11.715422 9.233399 2.257618 10.081286 0.000000 46 H 8.546955 8.024745 4.805788 7.450310 4.302904 47 H 13.267613 11.113155 4.708523 11.232280 2.452906 48 H 10.589119 10.151427 6.355256 8.959200 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347609998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1745. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366416 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003383 -0.000002297 2 9 0.000000486 -0.000002867 -0.000000713 3 9 -0.000000003 0.000000825 -0.000000167 4 8 -0.000000277 0.000001541 0.000000639 5 7 0.000000022 -0.000001284 0.000002955 6 7 0.000000106 -0.000000171 -0.000001207 7 7 -0.000000574 0.000000397 0.000004023 8 7 -0.000000486 -0.000001422 0.000005720 9 7 -0.000000531 0.000003429 0.000000053 10 6 0.000000108 -0.000000058 0.000000094 11 6 0.000000329 -0.000000511 -0.000001746 12 6 0.000000089 -0.000001662 0.000001471 13 6 0.000000085 0.000000224 -0.000000017 14 6 0.000000223 0.000001116 -0.000003111 15 6 0.000000561 -0.000000988 -0.000002030 16 6 0.000000113 -0.000001261 -0.000000345 17 6 -0.000000397 0.000001821 0.000000218 18 6 0.000000259 -0.000000944 -0.000002050 19 6 0.000000094 -0.000001054 -0.000000569 20 6 -0.000000303 0.000002034 0.000000386 21 6 -0.000000382 -0.000002145 0.000004386 22 6 0.000000685 -0.000002780 -0.000002100 23 6 -0.000000058 0.000000640 -0.000000209 24 6 0.000000156 -0.000000092 -0.000001285 25 6 -0.000000519 -0.000000218 0.000005689 26 6 0.000000116 -0.000000996 -0.000001550 27 6 -0.000000205 0.000001675 -0.000000574 28 6 0.000000128 -0.000000153 -0.000000912 29 6 -0.000000564 0.000002638 -0.000000515 30 6 -0.000000263 0.000001727 -0.000000583 31 6 0.000000162 0.000002853 -0.000000490 32 1 0.000000429 -0.000001613 -0.000002299 33 1 0.000000008 -0.000001627 0.000001540 34 1 0.000000224 -0.000002877 0.000001033 35 1 0.000000012 0.000002222 -0.000002683 36 1 0.000000152 0.000001506 -0.000003188 37 1 0.000000399 0.000000733 -0.000004466 38 1 -0.000000426 0.000001624 0.000001950 39 1 -0.000000439 0.000002921 0.000000716 40 1 0.000000379 -0.000002173 -0.000000833 41 1 -0.000000468 0.000003336 0.000000613 42 1 -0.000000002 -0.000003625 0.000003893 43 1 0.000000789 -0.000003804 -0.000002213 44 1 -0.000000886 0.000001065 0.000006633 45 1 0.000000532 -0.000002329 -0.000001940 46 1 -0.000000182 0.000002382 -0.000000563 47 1 0.000000300 -0.000000711 -0.000001333 48 1 -0.000000470 0.000004039 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000078 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 Trust test= 0.00D+00 RLast= 4.06D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.06344217D-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: 0.12522 0.87478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 -0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 -0.00000 2.65590 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0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89482 0.00000 -0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87310 0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 A44 2.09024 0.00000 -0.00000 0.00000 0.00000 2.09024 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07733 0.00000 -0.00000 0.00000 0.00000 2.07733 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04637 0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12530 0.00000 -0.00000 0.00000 0.00000 2.12530 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92918 -0.00000 0.00000 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2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09647 -0.00000 -0.00000 0.00000 0.00000 2.09647 A75 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A76 2.09776 0.00000 0.00000 -0.00000 0.00000 2.09776 A77 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A78 2.09231 -0.00000 -0.00000 0.00000 0.00000 2.09231 A79 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A80 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A81 2.08918 -0.00000 -0.00000 0.00000 -0.00000 2.08918 A82 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.11228 -0.00000 -0.00000 0.00000 -0.00000 3.11228 D3 -0.00335 0.00000 -0.00000 0.00000 0.00000 -0.00335 D4 3.13674 0.00000 -0.00000 -0.00000 -0.00000 3.13674 D5 -2.79926 -0.00000 -0.00000 0.00000 -0.00000 -2.79926 D6 -0.72172 0.00000 -0.00000 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0.00000 0.00640 D25 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D26 0.00600 -0.00000 -0.00000 0.00000 -0.00000 0.00600 D27 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 -0.00000 -0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92761 0.00000 0.00000 -0.00000 0.00000 -0.92761 D31 1.24895 -0.00000 0.00000 -0.00000 -0.00000 1.24895 D32 -2.98726 0.00000 0.00000 -0.00000 0.00000 -2.98726 D33 -2.99528 0.00000 0.00000 -0.00000 -0.00000 -2.99528 D34 -0.81872 -0.00000 0.00000 -0.00000 -0.00000 -0.81872 D35 1.22826 0.00000 0.00000 -0.00000 -0.00000 1.22826 D36 1.16667 0.00000 0.00000 -0.00000 0.00000 1.16667 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89297 0.00000 0.00000 -0.00000 0.00000 -0.89297 D39 1.14740 -0.00000 0.00000 -0.00000 0.00000 1.14740 D40 -0.93904 0.00000 0.00000 -0.00000 0.00000 -0.93904 D41 -3.03922 -0.00000 0.00000 -0.00000 0.00000 -3.03922 D42 -3.08887 0.00000 0.00000 -0.00000 0.00000 -3.08887 D43 1.10788 0.00000 0.00000 -0.00000 0.00000 1.10788 D44 -0.99231 0.00000 0.00000 -0.00000 0.00000 -0.99231 D45 -0.97829 -0.00000 0.00000 0.00000 0.00000 -0.97829 D46 -3.06473 0.00000 0.00000 0.00000 0.00000 -3.06473 D47 1.11827 -0.00000 -0.00000 0.00000 0.00000 1.11827 D48 -3.10262 0.00000 -0.00000 0.00000 0.00000 -3.10262 D49 0.04334 0.00000 0.00000 -0.00000 0.00000 0.04334 D50 1.12337 0.00000 -0.00000 -0.00000 -0.00000 1.12337 D51 -2.01385 0.00000 0.00000 -0.00000 0.00000 -2.01385 D52 -0.99257 -0.00000 0.00000 -0.00000 -0.00000 -0.99257 D53 2.15339 -0.00000 0.00000 -0.00000 0.00000 2.15339 D54 1.12846 0.00000 0.00000 -0.00000 0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 0.00000 -3.06315 D57 -1.08207 -0.00000 -0.00000 0.00000 0.00000 -1.08207 D58 3.09581 -0.00000 -0.00000 0.00000 0.00000 3.09581 D59 1.00950 -0.00000 -0.00000 0.00000 0.00000 1.00950 D60 -3.12117 0.00000 -0.00000 0.00000 -0.00000 -3.12117 D61 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0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D86 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D87 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09235 0.00000 0.00000 -0.00000 0.00000 -3.09235 D90 0.04977 0.00000 0.00000 0.00000 0.00000 0.04977 D91 0.05061 0.00000 0.00000 -0.00000 0.00000 0.05061 D92 -3.09045 0.00000 0.00000 0.00000 0.00000 -3.09045 D93 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13921 -0.00000 -0.00000 0.00000 0.00000 -3.13921 D102 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00000 0.00000 0.00186 D104 -3.13612 0.00000 0.00000 -0.00000 0.00000 -3.13612 D105 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13694 0.00000 -0.00000 0.00000 -0.00000 3.13694 D112 -0.00289 -0.00000 -0.00000 0.00000 -0.00000 -0.00289 D113 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.746015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049518 -1.127862 -1.420462 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734399 9 7 0 8.667866 0.997762 -1.656626 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546684 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184224 20 6 0 -4.884655 -0.475832 -2.111447 21 6 0 -3.105021 2.705782 1.373428 22 6 0 2.426221 -1.373313 2.361540 23 6 0 -5.752034 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807668 -0.347718 26 6 0 5.140659 -0.577554 1.264735 27 6 0 4.032656 -0.150469 -0.843008 28 6 0 6.350615 -0.175568 0.717261 29 6 0 5.237879 0.253486 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654304 0.659642 -1.193581 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168682 -2.145071 -1.712380 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508374 -0.604824 38 1 0 -1.072617 1.231537 -1.347329 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482876 0.954269 41 1 0 -5.250595 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297461 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626792 4.576576 -1.107823 45 1 0 5.120120 -0.901443 2.299380 46 1 0 3.127978 -0.143628 -1.438543 47 1 0 7.252034 -0.185682 1.319902 48 1 0 5.279125 0.576734 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820515 7 N 6.013197 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816537 2.198464 9 N 9.384216 12.887148 15.862225 9.585114 11.098341 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436433 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633309 25 C 7.157716 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593839 7.748180 27 C 4.999937 8.098336 11.140167 4.952742 6.723569 28 C 6.100935 10.027576 13.602951 7.517211 8.763883 29 C 6.319801 9.462842 12.364812 6.121600 7.868879 30 C 6.794755 10.355674 13.551113 7.320370 8.824345 31 C 8.222136 11.748097 14.813811 8.545908 10.059040 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469130 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789108 3.900817 5.475181 3.133732 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520259 6.183515 4.903521 2.135518 43 H 2.455651 6.854487 11.166266 6.236341 6.769727 44 H 8.089685 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718825 12.727473 7.086920 7.985406 46 H 4.934414 7.488668 10.224992 4.035270 6.088132 47 H 6.797116 10.879858 14.592179 8.552230 9.659603 48 H 7.142876 9.942614 12.487317 6.276475 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689438 12.667080 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790450 12.280685 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348428 13.639984 3.858983 21 C 6.070747 2.209495 1.328074 12.275970 3.633212 22 C 2.321374 6.534364 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884892 9.662429 4.843259 6.870385 27 C 2.843805 6.537190 8.613549 4.844128 5.649841 28 C 4.896248 8.738848 10.580896 3.518763 7.971275 29 C 4.232056 7.539687 9.628532 3.519036 6.942315 30 C 5.092854 8.590461 10.571604 2.595953 8.009673 31 C 6.490310 9.718255 11.702344 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749237 4.169541 9.485039 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570108 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944328 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007765 11.589258 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619196 5.362977 5.929036 14.056132 4.728900 42 H 6.426026 3.239006 2.155235 12.889465 4.038667 43 H 3.364635 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860792 5.001758 45 H 4.121744 8.288073 9.906091 5.643002 7.159258 46 H 2.464422 5.816741 7.978513 5.660450 4.876570 47 H 5.861637 9.677382 11.439217 3.502120 8.946679 48 H 4.859213 7.683284 9.834436 3.502684 7.268853 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861378 7.107408 5.410723 4.137943 28 C 7.392064 7.861326 9.489638 7.728580 5.999401 29 C 6.610319 7.126264 8.378308 6.688101 5.526346 30 C 7.576700 8.040539 9.494648 7.752525 6.331639 31 C 8.953647 9.362705 10.795381 9.062182 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451712 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903197 8.649380 6.958024 4.881147 46 H 4.593901 5.274532 6.268405 4.647408 3.731602 47 H 8.330742 8.757206 10.470487 8.704677 6.895202 48 H 7.070924 7.559795 8.627083 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474286 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638499 2.491409 9.467800 9.012948 28 C 10.367332 10.208170 3.789829 11.729568 11.589782 29 C 9.484158 8.808543 3.773566 10.773888 10.173542 30 C 10.516460 10.035325 4.287112 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623678 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870095 4.130782 5.587015 5.018566 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663344 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138583 4.449514 5.403038 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290559 9.600151 2.749768 10.661803 10.942215 46 H 7.405567 6.685275 2.681127 8.666858 8.047698 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823513 8.890802 4.640229 11.059250 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838265 2.544370 9.852543 0.000000 25 C 2.099198 7.726609 5.714545 7.954384 0.000000 26 C 8.875999 3.033873 11.155522 1.407326 9.063126 27 C 8.001075 3.787493 9.818237 1.406719 7.761476 28 C 9.906654 4.420307 12.263356 2.432158 9.877619 29 C 9.128006 4.971499 11.055265 2.432744 8.693283 30 C 10.027681 5.233406 12.225405 2.812985 9.715031 31 C 11.248969 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678642 3.884426 34 H 2.655013 4.679348 5.114031 6.091563 4.152819 35 H 6.455624 4.891417 5.748381 4.940920 6.582732 36 H 6.208032 5.794531 4.341407 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152479 5.656117 3.169620 39 H 4.720160 7.344006 3.376333 7.484915 4.333996 40 H 5.113084 8.550805 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147123 9.899201 5.615849 42 H 1.080712 7.014809 5.213911 8.232112 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513522 1.081194 45 H 9.028976 2.735620 11.396906 2.167918 9.443217 46 H 7.407874 4.055270 8.919002 2.150473 7.064193 47 H 10.753234 5.077789 13.250781 3.414148 10.783760 48 H 9.452044 5.912821 11.208970 3.415002 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753363 4.996372 6.856483 6.232704 7.070328 34 H 7.117409 6.553042 8.336074 7.858332 8.671120 35 H 6.285653 4.731331 7.230722 5.922866 7.081769 36 H 7.731045 6.403118 8.795901 7.649483 8.767221 37 H 6.553303 5.577659 7.656602 6.836479 7.786923 38 H 6.978574 5.313012 7.832423 6.386072 7.580461 39 H 8.873562 7.092423 9.763115 8.169987 9.456328 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202451 8.555388 10.313715 9.738882 10.565173 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619116 8.170884 10.320255 8.979347 10.031823 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326745 3.063759 4.292575 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506904 6.160136 4.655486 6.452805 41 H 13.083753 5.824362 6.625312 6.122599 5.582450 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470121 5.943554 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939113 7.127617 6.753685 46 H 4.603572 5.596177 4.531231 6.060554 3.866358 47 H 2.682162 8.978485 7.733189 9.167163 8.252332 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582183 6.726573 8.406954 9.393127 44 H 7.344238 8.397216 3.696230 4.729292 7.238567 45 H 8.043316 6.772263 7.496538 9.374201 11.223471 46 H 5.570006 4.956451 4.420904 6.082803 9.537923 47 H 9.782852 8.574499 8.855645 10.817118 13.327628 48 H 7.892353 7.242997 6.477603 8.146221 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715422 9.233400 2.257618 10.081288 0.000000 46 H 8.546954 8.024743 4.805788 7.450308 4.302904 47 H 13.267613 11.113156 4.708523 11.232283 2.452906 48 H 10.589119 10.151425 6.355256 8.959198 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347711825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 3 cycles NFock= 3 Conv=0.16D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003338 -0.000002356 2 9 0.000000465 -0.000002865 -0.000000761 3 9 -0.000000049 0.000000826 -0.000000187 4 8 -0.000000272 0.000001553 0.000000636 5 7 -0.000000082 -0.000001300 0.000003080 6 7 0.000000122 -0.000000153 -0.000001354 7 7 -0.000000529 0.000000329 0.000004081 8 7 -0.000000474 -0.000001450 0.000005739 9 7 -0.000000430 0.000003465 0.000000001 10 6 0.000000044 -0.000000063 0.000000104 11 6 0.000000291 -0.000000503 -0.000001778 12 6 0.000000057 -0.000001629 0.000001459 13 6 0.000000027 0.000000195 -0.000000004 14 6 0.000000211 0.000001105 -0.000003116 15 6 0.000000415 -0.000001052 -0.000001924 16 6 0.000000165 -0.000001242 -0.000000386 17 6 -0.000000329 0.000001815 0.000000304 18 6 0.000000285 -0.000000996 -0.000001820 19 6 0.000000146 -0.000001054 -0.000000531 20 6 -0.000000293 0.000002051 0.000000348 21 6 -0.000000290 -0.000002226 0.000004294 22 6 0.000000650 -0.000002786 -0.000002059 23 6 -0.000000061 0.000000629 -0.000000171 24 6 0.000000155 -0.000000091 -0.000001283 25 6 -0.000000570 -0.000000082 0.000005665 26 6 0.000000252 -0.000000936 -0.000001497 27 6 -0.000000141 0.000001675 -0.000000710 28 6 0.000000139 -0.000000036 -0.000001125 29 6 -0.000000323 0.000002607 -0.000000426 30 6 -0.000000142 0.000001766 -0.000000635 31 6 -0.000000282 0.000002705 -0.000000285 32 1 0.000000446 -0.000001606 -0.000002303 33 1 0.000000018 -0.000001628 0.000001546 34 1 0.000000236 -0.000002867 0.000001008 35 1 0.000000017 0.000002226 -0.000002692 36 1 0.000000161 0.000001509 -0.000003183 37 1 0.000000403 0.000000726 -0.000004464 38 1 -0.000000417 0.000001619 0.000001938 39 1 -0.000000441 0.000002921 0.000000710 40 1 0.000000371 -0.000002174 -0.000000837 41 1 -0.000000477 0.000003341 0.000000596 42 1 0.000000012 -0.000003608 0.000003846 43 1 0.000000752 -0.000003794 -0.000002267 44 1 -0.000000877 0.000001069 0.000006633 45 1 0.000000512 -0.000002308 -0.000001926 46 1 -0.000000219 0.000002353 -0.000000585 47 1 0.000000242 -0.000000695 -0.000001326 48 1 -0.000000499 0.000003997 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001810 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 0.000000021 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= 2.77D-11 DEPred=-1.75D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 3.39D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00055 0.00241 0.00307 0.00365 0.00535 Eigenvalues --- 0.00701 0.00962 0.01411 0.01446 0.01480 Eigenvalues --- 0.01746 0.01766 0.01970 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02202 0.02228 0.02237 0.02286 0.02407 Eigenvalues --- 0.02446 0.02688 0.02937 0.03751 0.04692 Eigenvalues --- 0.04819 0.04921 0.05358 0.05504 0.05611 Eigenvalues --- 0.05624 0.05835 0.05891 0.06507 0.07252 Eigenvalues --- 0.07939 0.08242 0.08293 0.09412 0.12576 Eigenvalues --- 0.14086 0.14847 0.15557 0.15992 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16036 Eigenvalues --- 0.16058 0.16111 0.16114 0.16485 0.17184 Eigenvalues --- 0.17766 0.18786 0.19517 0.20240 0.21987 Eigenvalues --- 0.22453 0.22737 0.23066 0.23986 0.24052 Eigenvalues --- 0.24300 0.24421 0.24899 0.24960 0.25012 Eigenvalues --- 0.25125 0.25629 0.25775 0.26212 0.26544 Eigenvalues --- 0.27770 0.28434 0.28999 0.29427 0.30641 Eigenvalues --- 0.31562 0.32143 0.33162 0.34411 0.34441 Eigenvalues --- 0.34559 0.34691 0.34756 0.34873 0.35155 Eigenvalues --- 0.35397 0.35435 0.35470 0.35542 0.35628 Eigenvalues --- 0.35668 0.35700 0.35868 0.36076 0.36193 Eigenvalues --- 0.36273 0.40934 0.41243 0.41409 0.41834 Eigenvalues --- 0.42279 0.42843 0.43956 0.44531 0.45329 Eigenvalues --- 0.45665 0.46291 0.46359 0.46979 0.47163 Eigenvalues --- 0.47212 0.48268 0.48707 0.49494 0.50864 Eigenvalues --- 0.51304 0.53207 0.53730 0.55586 0.59951 Eigenvalues --- 0.62158 0.63607 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.02561764D-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: 0.91765 0.08235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 -0.00000 0.00000 0.00000 3.33811 R2 3.25769 0.00000 -0.00000 0.00000 0.00000 3.25769 R3 2.57293 0.00000 -0.00000 0.00000 0.00000 2.57293 R4 2.54972 -0.00000 0.00000 -0.00000 -0.00000 2.54972 R5 2.67572 0.00000 0.00000 -0.00000 -0.00000 2.67572 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75625 0.00000 -0.00000 0.00000 0.00000 2.75625 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45668 -0.00000 0.00000 -0.00000 -0.00000 2.45668 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50970 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 -0.00000 0.00000 -0.00000 -0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97974 -0.00000 0.00000 -0.00000 -0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89482 -0.00000 -0.00000 -0.00000 -0.00000 1.89482 A20 1.86905 0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A36 1.97867 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-3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96117 -0.00000 -0.00000 -0.00000 -0.00000 1.96117 D64 -1.22126 -0.00000 -0.00000 -0.00000 -0.00000 -1.22126 D65 -2.13085 -0.00000 -0.00000 -0.00000 -0.00000 -2.13085 D66 0.96991 -0.00000 -0.00000 -0.00000 -0.00000 0.96991 D67 -0.07569 -0.00000 -0.00000 -0.00000 -0.00000 -0.07569 D68 3.02507 0.00000 -0.00000 -0.00000 -0.00000 3.02507 D69 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D70 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 -0.00000 0.00000 0.00000 -3.13877 D78 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 D86 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D87 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D88 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09235 -0.00000 -0.00000 0.00000 -0.00000 -3.09235 D90 0.04977 -0.00000 -0.00000 0.00000 -0.00000 0.04977 D91 0.05061 -0.00000 -0.00000 0.00000 -0.00000 0.05061 D92 -3.09045 -0.00000 -0.00000 0.00000 -0.00000 -3.09045 D93 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 0.00000 -0.00000 0.00000 0.00000 -3.13921 D102 0.00600 -0.00000 -0.00000 0.00000 0.00000 0.00600 D103 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00186 D104 -3.13612 -0.00000 -0.00000 0.00000 0.00000 -3.13612 D105 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D112 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D113 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D120 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.057348D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2634 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4648 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3943 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2436 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3538 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4482 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7245 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7354 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1768 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0965 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6084 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9714 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4547 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4738 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4728 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.431 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0969 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9143 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5653 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0886 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9889 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2405 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3205 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7041 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2833 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2271 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9326 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8911 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1759 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5057 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7133 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8863 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8078 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6073 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2591 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3694 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6874 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9069 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2466 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9167 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8367 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2352 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0012 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7622 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5048 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0224 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4728 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2481 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9809 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.771 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.445 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5084 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0465 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5338 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8195 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6457 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4124 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5494 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0382 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5259 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4155 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0585 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7401 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6948 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5651 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.761 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6479 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5906 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9664 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3789 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6543 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.985 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8962 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1188 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9019 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1926 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9054 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8803 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2418 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8779 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7012 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1124 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1863 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.992 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3846 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3204 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1918 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7222 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3857 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3514 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3603 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9225 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1276 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5825 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2334 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9927 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2406 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9435 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1696 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1461 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8009 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0709 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2743 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4639 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2723 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3174 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6134 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3666 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8833 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3438 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9823 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4528 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8026 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1484 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5593 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1573 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6169 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9092 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3742 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8453 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.447 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1636 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7413 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8029 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1347 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9792 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4766 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8552 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0519 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5961 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.072 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7668 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4833 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3646 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3853 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8699 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3803 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6561 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9686 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5057 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9983 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3771 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8399 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8301 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5453 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3665 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.973 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0889 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5716 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3367 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3238 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.089 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9684 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6718 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9884 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4381 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3279 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8381 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1702 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.886 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.985 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5038 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4187 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0193 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9239 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9054 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0008 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1784 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8518 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8999 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.0699 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9853 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0981 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0064 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1185 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1107 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8052 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8636 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3436 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1065 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6863 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8918 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0174 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0789 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9882 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.063 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9618 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7333 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1655 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0084 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9477 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9166 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0096 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.986 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8895 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0869 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0367 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9929 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049518 -1.127862 -1.420462 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734399 9 7 0 8.667866 0.997762 -1.656626 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546684 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184224 20 6 0 -4.884655 -0.475832 -2.111447 21 6 0 -3.105021 2.705782 1.373428 22 6 0 2.426221 -1.373313 2.361540 23 6 0 -5.752034 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807668 -0.347718 26 6 0 5.140659 -0.577554 1.264735 27 6 0 4.032656 -0.150469 -0.843008 28 6 0 6.350615 -0.175568 0.717261 29 6 0 5.237879 0.253486 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654304 0.659642 -1.193581 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168682 -2.145071 -1.712380 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508374 -0.604824 38 1 0 -1.072617 1.231537 -1.347329 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482876 0.954269 41 1 0 -5.250595 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297461 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626792 4.576576 -1.107823 45 1 0 5.120120 -0.901443 2.299380 46 1 0 3.127978 -0.143628 -1.438543 47 1 0 7.252034 -0.185682 1.319902 48 1 0 5.279125 0.576734 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820515 7 N 6.013197 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816537 2.198464 9 N 9.384216 12.887148 15.862225 9.585114 11.098341 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436433 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633309 25 C 7.157716 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593839 7.748180 27 C 4.999937 8.098336 11.140167 4.952742 6.723569 28 C 6.100935 10.027576 13.602951 7.517211 8.763883 29 C 6.319801 9.462842 12.364812 6.121600 7.868879 30 C 6.794755 10.355674 13.551113 7.320370 8.824345 31 C 8.222136 11.748097 14.813811 8.545908 10.059040 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469130 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789108 3.900817 5.475181 3.133732 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520259 6.183515 4.903521 2.135518 43 H 2.455651 6.854487 11.166266 6.236341 6.769727 44 H 8.089685 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718825 12.727473 7.086920 7.985406 46 H 4.934414 7.488668 10.224992 4.035270 6.088132 47 H 6.797116 10.879858 14.592179 8.552230 9.659603 48 H 7.142876 9.942614 12.487317 6.276475 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689438 12.667080 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790450 12.280685 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348428 13.639984 3.858983 21 C 6.070747 2.209495 1.328074 12.275970 3.633212 22 C 2.321374 6.534364 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884892 9.662429 4.843259 6.870385 27 C 2.843805 6.537190 8.613549 4.844128 5.649841 28 C 4.896248 8.738848 10.580896 3.518763 7.971275 29 C 4.232056 7.539687 9.628532 3.519036 6.942315 30 C 5.092854 8.590461 10.571604 2.595953 8.009673 31 C 6.490310 9.718255 11.702344 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749237 4.169541 9.485039 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570108 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944328 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007765 11.589258 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619196 5.362977 5.929036 14.056132 4.728900 42 H 6.426026 3.239006 2.155235 12.889465 4.038667 43 H 3.364635 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860792 5.001758 45 H 4.121744 8.288073 9.906091 5.643002 7.159258 46 H 2.464422 5.816741 7.978513 5.660450 4.876570 47 H 5.861637 9.677382 11.439217 3.502120 8.946679 48 H 4.859213 7.683284 9.834436 3.502684 7.268853 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861378 7.107408 5.410723 4.137943 28 C 7.392064 7.861326 9.489638 7.728580 5.999401 29 C 6.610319 7.126264 8.378308 6.688101 5.526346 30 C 7.576700 8.040539 9.494648 7.752525 6.331639 31 C 8.953647 9.362705 10.795381 9.062182 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451712 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903197 8.649380 6.958024 4.881147 46 H 4.593901 5.274532 6.268405 4.647408 3.731602 47 H 8.330742 8.757206 10.470487 8.704677 6.895202 48 H 7.070924 7.559795 8.627083 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474286 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638499 2.491409 9.467800 9.012948 28 C 10.367332 10.208170 3.789829 11.729568 11.589782 29 C 9.484158 8.808543 3.773566 10.773888 10.173542 30 C 10.516460 10.035325 4.287112 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623678 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870095 4.130782 5.587015 5.018566 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663344 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138583 4.449514 5.403038 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290559 9.600151 2.749768 10.661803 10.942215 46 H 7.405567 6.685275 2.681127 8.666858 8.047698 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823513 8.890802 4.640229 11.059250 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838265 2.544370 9.852543 0.000000 25 C 2.099198 7.726609 5.714545 7.954384 0.000000 26 C 8.875999 3.033873 11.155522 1.407326 9.063126 27 C 8.001075 3.787493 9.818237 1.406719 7.761476 28 C 9.906654 4.420307 12.263356 2.432158 9.877619 29 C 9.128006 4.971499 11.055265 2.432744 8.693283 30 C 10.027681 5.233406 12.225405 2.812985 9.715031 31 C 11.248969 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678642 3.884426 34 H 2.655013 4.679348 5.114031 6.091563 4.152819 35 H 6.455624 4.891417 5.748381 4.940920 6.582732 36 H 6.208032 5.794531 4.341407 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152479 5.656117 3.169620 39 H 4.720160 7.344006 3.376333 7.484915 4.333996 40 H 5.113084 8.550805 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147123 9.899201 5.615849 42 H 1.080712 7.014809 5.213911 8.232112 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513522 1.081194 45 H 9.028976 2.735620 11.396906 2.167918 9.443217 46 H 7.407874 4.055270 8.919002 2.150473 7.064193 47 H 10.753234 5.077789 13.250781 3.414148 10.783760 48 H 9.452044 5.912821 11.208970 3.415002 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753363 4.996372 6.856483 6.232704 7.070328 34 H 7.117409 6.553042 8.336074 7.858332 8.671120 35 H 6.285653 4.731331 7.230722 5.922866 7.081769 36 H 7.731045 6.403118 8.795901 7.649483 8.767221 37 H 6.553303 5.577659 7.656602 6.836479 7.786923 38 H 6.978574 5.313012 7.832423 6.386072 7.580461 39 H 8.873562 7.092423 9.763115 8.169987 9.456328 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202451 8.555388 10.313715 9.738882 10.565173 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619116 8.170884 10.320255 8.979347 10.031823 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326745 3.063759 4.292575 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506904 6.160136 4.655486 6.452805 41 H 13.083753 5.824362 6.625312 6.122599 5.582450 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470121 5.943554 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939113 7.127617 6.753685 46 H 4.603572 5.596177 4.531231 6.060554 3.866358 47 H 2.682162 8.978485 7.733189 9.167163 8.252332 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582183 6.726573 8.406954 9.393127 44 H 7.344238 8.397216 3.696230 4.729292 7.238567 45 H 8.043316 6.772263 7.496538 9.374201 11.223471 46 H 5.570006 4.956451 4.420904 6.082803 9.537923 47 H 9.782852 8.574499 8.855645 10.817118 13.327628 48 H 7.892353 7.242997 6.477603 8.146221 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715422 9.233400 2.257618 10.081288 0.000000 46 H 8.546954 8.024743 4.805788 7.450308 4.302904 47 H 13.267613 11.113156 4.708523 11.232283 2.452906 48 H 10.589119 10.151425 6.355256 8.959198 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92412 -24.72548 -24.71592 -19.15181 -14.43745 Alpha occ. eigenvalues -- -14.37629 -14.34445 -14.34381 -14.33871 -10.28977 Alpha occ. eigenvalues -- -10.28647 -10.27668 -10.26601 -10.26449 -10.24866 Alpha occ. eigenvalues -- -10.24580 -10.24060 -10.23899 -10.23798 -10.22896 Alpha occ. eigenvalues -- -10.22395 -10.21924 -10.21673 -10.21592 -10.21224 Alpha occ. eigenvalues -- -10.20898 -10.20871 -10.20856 -10.20480 -10.20293 Alpha occ. eigenvalues -- -10.18136 -7.98533 -5.94910 -5.94551 -5.94276 Alpha occ. eigenvalues -- -1.23353 -1.22748 -1.09261 -1.03489 -0.97517 Alpha occ. eigenvalues -- -0.91627 -0.91486 -0.87891 -0.87803 -0.85615 Alpha occ. eigenvalues -- -0.82496 -0.80818 -0.79909 -0.77254 -0.76648 Alpha occ. eigenvalues -- -0.76535 -0.74642 -0.72957 -0.67429 -0.65860 Alpha occ. eigenvalues -- -0.64030 -0.63998 -0.63811 -0.62696 -0.60966 Alpha occ. eigenvalues -- -0.60167 -0.58974 -0.56569 -0.56161 -0.54776 Alpha occ. eigenvalues -- -0.54228 -0.53643 -0.51982 -0.51716 -0.49965 Alpha occ. eigenvalues -- -0.49528 -0.48544 -0.47763 -0.47600 -0.46710 Alpha occ. eigenvalues -- -0.46553 -0.45817 -0.45265 -0.44776 -0.44338 Alpha occ. eigenvalues -- -0.43943 -0.43667 -0.43389 -0.43110 -0.42675 Alpha occ. eigenvalues -- -0.41536 -0.40551 -0.40238 -0.39342 -0.38942 Alpha occ. eigenvalues -- -0.37960 -0.37701 -0.37245 -0.36955 -0.36712 Alpha occ. eigenvalues -- -0.36412 -0.36133 -0.35969 -0.35360 -0.34958 Alpha occ. eigenvalues -- -0.33776 -0.32775 -0.30512 -0.29865 -0.29513 Alpha occ. eigenvalues -- -0.29140 -0.28482 -0.27854 -0.27411 -0.27178 Alpha occ. eigenvalues -- -0.26506 -0.25110 -0.23019 Alpha virt. eigenvalues -- -0.06652 -0.03299 -0.01848 -0.01620 -0.00908 Alpha virt. eigenvalues -- -0.00669 0.00901 0.02778 0.03323 0.03849 Alpha virt. eigenvalues -- 0.07636 0.08172 0.09424 0.10123 0.10344 Alpha virt. eigenvalues -- 0.11858 0.12081 0.12253 0.13127 0.13956 Alpha virt. eigenvalues -- 0.14098 0.14368 0.14665 0.14906 0.15908 Alpha virt. eigenvalues -- 0.16423 0.16858 0.16990 0.17485 0.17604 Alpha virt. eigenvalues -- 0.18132 0.19169 0.19312 0.20146 0.20611 Alpha virt. eigenvalues -- 0.20830 0.21536 0.22112 0.22972 0.23677 Alpha virt. eigenvalues -- 0.24292 0.24724 0.25348 0.26097 0.26909 Alpha virt. eigenvalues -- 0.28352 0.29475 0.29577 0.30401 0.31488 Alpha virt. eigenvalues -- 0.32416 0.32603 0.33649 0.34552 0.35852 Alpha virt. eigenvalues -- 0.36674 0.37442 0.37939 0.39421 0.39640 Alpha virt. eigenvalues -- 0.42205 0.42806 0.43813 0.44175 0.47278 Alpha virt. eigenvalues -- 0.47887 0.48927 0.49188 0.49984 0.50692 Alpha virt. eigenvalues -- 0.51097 0.51510 0.51613 0.52178 0.53202 Alpha virt. eigenvalues -- 0.53401 0.53658 0.53807 0.54061 0.55317 Alpha virt. eigenvalues -- 0.55925 0.56147 0.56417 0.57241 0.57424 Alpha virt. eigenvalues -- 0.57875 0.58006 0.58286 0.58703 0.59221 Alpha virt. eigenvalues -- 0.59512 0.59769 0.60640 0.61163 0.61432 Alpha virt. eigenvalues -- 0.62367 0.63394 0.63527 0.64271 0.64510 Alpha virt. eigenvalues -- 0.64614 0.64850 0.64985 0.65324 0.66517 Alpha virt. eigenvalues -- 0.67341 0.68433 0.69821 0.70095 0.71224 Alpha virt. eigenvalues -- 0.71582 0.72634 0.73108 0.73624 0.74747 Alpha virt. eigenvalues -- 0.75866 0.76422 0.77289 0.77339 0.77778 Alpha virt. eigenvalues -- 0.78246 0.78747 0.78841 0.79499 0.79626 Alpha virt. eigenvalues -- 0.80495 0.80819 0.81430 0.81857 0.82477 Alpha virt. eigenvalues -- 0.82736 0.82973 0.83319 0.84400 0.85117 Alpha virt. eigenvalues -- 0.85786 0.85953 0.86581 0.86851 0.87328 Alpha virt. eigenvalues -- 0.87850 0.88332 0.88952 0.89210 0.90544 Alpha virt. eigenvalues -- 0.91442 0.92036 0.93095 0.93751 0.94162 Alpha virt. eigenvalues -- 0.94652 0.95091 0.96326 0.96887 0.97662 Alpha virt. eigenvalues -- 0.97956 0.98561 0.99449 1.00612 1.01327 Alpha virt. eigenvalues -- 1.02628 1.03900 1.04443 1.05974 1.08060 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11612 1.12088 1.13129 Alpha virt. eigenvalues -- 1.13938 1.14535 1.15580 1.16337 1.16734 Alpha virt. eigenvalues -- 1.17716 1.18375 1.20032 1.20958 1.21330 Alpha virt. eigenvalues -- 1.22019 1.22571 1.24789 1.25963 1.26833 Alpha virt. eigenvalues -- 1.27191 1.27632 1.29694 1.29869 1.31401 Alpha virt. eigenvalues -- 1.32020 1.32991 1.33734 1.34675 1.35037 Alpha virt. eigenvalues -- 1.35364 1.36466 1.36822 1.37123 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38413 1.38756 1.39971 1.40557 Alpha virt. eigenvalues -- 1.41630 1.42614 1.43040 1.43650 1.44991 Alpha virt. eigenvalues -- 1.45737 1.46620 1.47429 1.48214 1.49094 Alpha virt. eigenvalues -- 1.50606 1.51172 1.52259 1.52601 1.54244 Alpha virt. eigenvalues -- 1.55658 1.57253 1.58895 1.61681 1.62554 Alpha virt. eigenvalues -- 1.63865 1.65296 1.67085 1.67748 1.69762 Alpha virt. eigenvalues -- 1.71182 1.72117 1.73877 1.74077 1.74708 Alpha virt. eigenvalues -- 1.75533 1.75881 1.76825 1.77004 1.78522 Alpha virt. eigenvalues -- 1.79129 1.79920 1.80179 1.80735 1.81134 Alpha virt. eigenvalues -- 1.81441 1.82316 1.83935 1.84280 1.84980 Alpha virt. eigenvalues -- 1.85983 1.87125 1.88228 1.88932 1.89780 Alpha virt. eigenvalues -- 1.90647 1.91126 1.91237 1.92408 1.92573 Alpha virt. eigenvalues -- 1.93066 1.93217 1.93999 1.94696 1.95391 Alpha virt. eigenvalues -- 1.96233 1.96290 1.96986 1.97219 1.98890 Alpha virt. eigenvalues -- 1.99268 2.00083 2.02025 2.02629 2.04002 Alpha virt. eigenvalues -- 2.04592 2.05170 2.05573 2.06108 2.07121 Alpha virt. eigenvalues -- 2.07280 2.08725 2.09776 2.10466 2.11216 Alpha virt. eigenvalues -- 2.11460 2.12140 2.13485 2.14362 2.14910 Alpha virt. eigenvalues -- 2.16192 2.16961 2.18527 2.19896 2.21237 Alpha virt. eigenvalues -- 2.21887 2.23116 2.23650 2.24890 2.25079 Alpha virt. eigenvalues -- 2.26069 2.26447 2.26992 2.27222 2.29239 Alpha virt. eigenvalues -- 2.29305 2.30008 2.30331 2.31030 2.32185 Alpha virt. eigenvalues -- 2.33615 2.34277 2.35153 2.36270 2.37219 Alpha virt. eigenvalues -- 2.37741 2.38949 2.39720 2.40048 2.40400 Alpha virt. eigenvalues -- 2.41090 2.43167 2.44615 2.45047 2.46039 Alpha virt. eigenvalues -- 2.47120 2.47979 2.48222 2.49104 2.49354 Alpha virt. eigenvalues -- 2.49654 2.51668 2.52428 2.53279 2.55040 Alpha virt. eigenvalues -- 2.56103 2.56360 2.57116 2.57629 2.57930 Alpha virt. eigenvalues -- 2.58202 2.58899 2.59276 2.60169 2.60484 Alpha virt. eigenvalues -- 2.60961 2.63105 2.64031 2.64862 2.65250 Alpha virt. eigenvalues -- 2.66921 2.67504 2.68017 2.68095 2.69337 Alpha virt. eigenvalues -- 2.70772 2.72021 2.74191 2.74762 2.75274 Alpha virt. eigenvalues -- 2.76190 2.77669 2.78314 2.79334 2.81202 Alpha virt. eigenvalues -- 2.81986 2.82930 2.83162 2.85901 2.87890 Alpha virt. eigenvalues -- 2.88928 2.90409 2.90563 2.92547 2.93244 Alpha virt. eigenvalues -- 2.95094 2.96922 3.00050 3.02824 3.04095 Alpha virt. eigenvalues -- 3.05106 3.05517 3.07374 3.09121 3.11677 Alpha virt. eigenvalues -- 3.12487 3.17093 3.17712 3.18761 3.18981 Alpha virt. eigenvalues -- 3.22769 3.24881 3.25327 3.29907 3.31107 Alpha virt. eigenvalues -- 3.34486 3.35441 3.38112 3.39451 3.44561 Alpha virt. eigenvalues -- 3.45806 3.46561 3.46935 3.48668 3.50947 Alpha virt. eigenvalues -- 3.53206 3.54637 3.55778 3.76779 3.77514 Alpha virt. eigenvalues -- 3.82310 3.94796 4.00733 4.04049 4.04736 Alpha virt. eigenvalues -- 4.06943 4.08645 4.12176 4.13126 4.14089 Alpha virt. eigenvalues -- 4.14673 4.17236 4.20332 4.26528 4.29941 Alpha virt. eigenvalues -- 4.33389 4.35714 4.39456 4.41348 4.41518 Alpha virt. eigenvalues -- 4.42438 4.46361 4.50721 4.56591 4.62327 Alpha virt. eigenvalues -- 4.62502 4.73486 4.83961 4.89246 5.26725 Alpha virt. eigenvalues -- 5.63706 Condensed to atoms (all 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000464 0.000001 0.000190 3 F 0.000000 0.000000 -0.000022 -0.001782 -0.001115 0.000000 4 O 0.000196 0.280544 0.021342 0.000000 0.000003 0.000002 5 N 0.000001 -0.008312 0.000055 0.000000 -0.000001 -0.041725 6 N -0.000336 0.000031 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059350 0.000063 0.000000 -0.000001 0.003443 8 N 0.000000 0.000345 -0.000001 0.000000 0.000000 -0.031168 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004349 -0.028822 -0.014017 -0.000084 -0.000095 0.000002 11 C -0.029462 0.005885 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009100 0.000556 0.000002 0.000001 0.001187 13 C 0.000041 0.000078 -0.039950 0.005651 0.003945 0.000041 14 C 0.380023 0.000020 0.000335 0.000000 -0.000001 -0.000000 15 C -0.001913 0.000049 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000029 0.005698 -0.030783 0.000255 0.000161 17 C 0.000004 0.000470 0.364677 -0.000157 -0.033579 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.356144 0.006071 -0.000005 20 C 0.000001 -0.000060 -0.032869 0.005851 0.367308 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389071 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003440 -0.031595 -0.036599 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000727 0.000011 -0.000000 0.000000 0.005192 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004379 -0.000197 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000546 -0.000022 -0.000000 -0.000000 -0.000043 34 H -0.000006 0.000074 -0.000043 -0.000000 0.000000 0.001952 35 H -0.029282 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028629 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591644 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364309 -0.000054 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000054 0.573274 0.000010 -0.005294 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559805 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005294 -0.000122 0.574338 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504592 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030803 0.000000 -0.000021 0.000146 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000240 -0.000000 -0.000000 5 N 0.000000 0.005184 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004499 -0.000000 -0.000009 0.019060 0.000001 -0.000002 7 N 0.000000 -0.048160 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041338 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000560 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002160 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012467 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005784 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357145 -0.000000 0.005167 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007392 0.000000 -0.034495 -0.042645 0.002997 0.003260 25 C 0.000000 0.399178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367193 0.005190 -0.030197 0.000548 27 C -0.000243 0.000000 0.005292 0.369968 0.000614 -0.030603 28 C 0.000109 0.000000 -0.035789 0.000479 0.373872 0.004428 29 C 0.000003 -0.000000 0.000541 -0.038065 0.004349 0.374580 30 C -0.000000 -0.000000 0.003746 0.004012 -0.041808 -0.042733 31 C 0.000000 0.000000 -0.000222 -0.000205 -0.006486 -0.006656 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 -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 -0.000025 -0.000000 0.000005 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 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506859 -0.000000 0.002160 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537098 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002160 -0.000000 0.584574 -0.000144 -0.005164 0.000016 46 H -0.000012 -0.000000 -0.000144 0.573911 0.000015 -0.005191 47 H -0.000001 0.000000 -0.005164 0.000015 0.569868 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005191 -0.000146 0.571640 Mulliken charges: 1 1 S 0.260602 2 F -0.301842 3 F -0.300110 4 O -0.587900 5 N -0.259156 6 N -0.468363 7 N -0.324427 8 N -0.499430 9 N -0.534292 10 C 0.245649 11 C -0.098744 12 C -0.070875 13 C 0.030838 14 C -0.312887 15 C 0.065036 16 C 0.318380 17 C -0.130239 18 C 0.256017 19 C -0.193302 20 C -0.144414 21 C 0.285434 22 C -0.339757 23 C 0.355133 24 C 0.096243 25 C 0.230262 26 C -0.135487 27 C -0.125170 28 C -0.093028 29 C -0.087027 30 C 0.091102 31 C 0.253654 32 H 0.127056 33 H 0.165300 34 H 0.155061 35 H 0.133397 36 H 0.117017 37 H 0.116545 38 H 0.334497 39 H 0.122613 40 H 0.137517 41 H 0.124884 42 H 0.167253 43 H 0.167205 44 H 0.142537 45 H 0.119623 46 H 0.125415 47 H 0.131699 48 H 0.130481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260602 2 F -0.301842 3 F -0.300110 4 O -0.253403 5 N -0.259156 6 N -0.468363 7 N -0.324427 8 N -0.499430 9 N -0.534292 10 C 0.245649 11 C 0.028313 12 C 0.249485 13 C 0.030838 14 C 0.054072 15 C 0.065036 16 C 0.318380 17 C -0.007626 18 C 0.256017 19 C -0.055785 20 C -0.019530 21 C 0.452687 22 C -0.172551 23 C 0.355133 24 C 0.096243 25 C 0.372799 26 C -0.015864 27 C 0.000244 28 C 0.038672 29 C 0.043454 30 C 0.091102 31 C 0.253654 Electronic spatial extent (au): = 17591.0779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4452 Y= -3.4264 Z= 5.4585 Tot= 8.4372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8574 YY= -190.6615 ZZ= -166.9922 XY= -5.9585 XZ= 25.9578 YZ= -5.6417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3537 YY= 12.8422 ZZ= 36.5115 XY= -5.9585 XZ= 25.9578 YZ= -5.6417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -635.9940 YYY= 6.3293 ZZZ= -36.9545 XYY= 13.2845 XXY= -144.8234 XXZ= 229.8872 XZZ= -28.1403 YZZ= 15.4084 YYZ= -36.4313 XYZ= 25.7108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26008.4590 YYYY= -3114.1919 ZZZZ= -1955.2135 XXXY= -793.0563 XXXZ= 1674.2708 YYYX= 361.2171 YYYZ= 36.7680 ZZZX= 26.7576 ZZZY= 151.5448 XXYY= -3941.5834 XXZZ= -3420.8373 YYZZ= -830.8067 XXYZ= 104.9491 YYXZ= 59.2357 ZZXY= -56.1619 N-N= 3.075234771182D+03 E-N=-1.035133149060D+04 KE= 1.781548656480D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0.76 42013299,-1.7798016394,2.5719360403\F,-3.5776931769,-1.1392082512,1.74 31137977\F,-7.0495175957,-1.1278615109,-1.4204616407\O,-0.8824693977,0 .2741623435,-1.2799093767\N,-2.1221240414,2.0645914307,0.7121643727\N, 1.5515000499,-1.0207398179,0.240376301\N,-1.7992443039,2.7708892846,-0 .4077444509\N,-3.4474681541,3.8185052079,0.734399279\N,8.6678659613,0. 9977624084,-1.6566259273\C,-1.5736465862,-0.2175566406,-0.1461813061\C ,-0.8932067512,-1.5756111336,0.259521453\C,-1.4430599146,0.8096761727, 1.0145184686\C,-3.0584942865,-0.4669153436,-0.4814895757\C,-0.81769825 87,-2.5466840372,-0.933203818\C,0.479824362,-1.401655275,0.8700286847\ C,-3.9875307537,-0.9108556822,0.4649610337\C,-3.5477027604,-0.25943146 42,-1.7773315852\C,2.6659801689,-0.9923671918,1.0623849912\C,-5.327032 1824,-1.140551631,0.1842236538\C,-4.8846548034,-0.4758320933,-2.111447 3937\C,-3.1050213818,2.7057822869,1.3734277653\C,2.4262213979,-1.37331 32116,2.361539571\C,-5.7520335398,-0.9129886904,-1.1190423115\C,3.9610 321437,-0.5716588538,0.4972632179\C,-2.6252968517,3.8076684973,-0.3477 178154\C,5.140659176,-0.5775541443,1.2647347872\C,4.0326561294,-0.1504 691586,-0.8430082047\C,6.3506152296,-0.1755681415,0.7172611611\C,5.237 8786288,0.2534861926,-1.4019576192\C,6.4084051667,0.2442899591,-0.6241 106706\C,7.6543035445,0.6596419003,-1.1935814589\H,-1.5327808882,-2.01 73461824,1.0279740587\H,-0.3845943456,1.0239169551,1.1750235963\H,-1.8 742041646,0.4216073474,1.9362155839\H,-0.1686823358,-2.1450709413,-1.7 12380246\H,-1.8107271603,-2.7179763119,-1.3555469778\H,-0.4145933963,- 3.5083735789,-0.6048242109\H,-1.0726168787,1.2315368292,-1.3473293268\ H,-2.8509416089,0.0738460803,-2.5365929954\H,-6.0072748967,-1.48287578 76,0.9542694654\H,-5.2505951735,-0.3117092321,-3.1183315932\H,-3.52682 9737,2.3367568662,2.2974606576\H,3.1157246196,-1.4358867948,3.19022778 42\H,-2.626792238,4.5765762086,-1.1078230134\H,5.1201198729,-0.9014428 838,2.2993802472\H,3.1279778251,-0.1436284072,-1.4385428703\H,7.252034 3183,-0.1856822735,1.3199024823\H,5.2791246394,0.5767343347,-2.4363460 653\\Version=ES64L-G16RevA.03\HF=-1795.4436642\RMSD=1.625e-09\RMSF=1.8 10e-06\Dipole=-2.1423049,-1.348057,2.147552\Quadrupole=-36.6932634,9.5 478451,27.1454183,-4.4299629,19.2990243,-4.1944314\PG=C01 [X(C22H17F2N 5O1S1)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 18 hours 32 minutes 54.9 seconds. Elapsed time: 0 days 4 hours 38 minutes 34.0 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 9 18:20:05 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-89986.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7642013299,-1.7798016394,2.5719360403 F,0,-3.5776931769,-1.1392082512,1.7431137977 F,0,-7.0495175957,-1.1278615109,-1.4204616407 O,0,-0.8824693977,0.2741623435,-1.2799093767 N,0,-2.1221240414,2.0645914307,0.7121643727 N,0,1.5515000499,-1.0207398179,0.240376301 N,0,-1.7992443039,2.7708892846,-0.4077444509 N,0,-3.4474681541,3.8185052079,0.734399279 N,0,8.6678659613,0.9977624084,-1.6566259273 C,0,-1.5736465862,-0.2175566406,-0.1461813061 C,0,-0.8932067512,-1.5756111336,0.259521453 C,0,-1.4430599146,0.8096761727,1.0145184686 C,0,-3.0584942865,-0.4669153436,-0.4814895757 C,0,-0.8176982587,-2.5466840372,-0.933203818 C,0,0.479824362,-1.401655275,0.8700286847 C,0,-3.9875307537,-0.9108556822,0.4649610337 C,0,-3.5477027604,-0.2594314642,-1.7773315852 C,0,2.6659801689,-0.9923671918,1.0623849912 C,0,-5.3270321824,-1.140551631,0.1842236538 C,0,-4.8846548034,-0.4758320933,-2.1114473937 C,0,-3.1050213818,2.7057822869,1.3734277653 C,0,2.4262213979,-1.3733132116,2.361539571 C,0,-5.7520335398,-0.9129886904,-1.1190423115 C,0,3.9610321437,-0.5716588538,0.4972632179 C,0,-2.6252968517,3.8076684973,-0.3477178154 C,0,5.140659176,-0.5775541443,1.2647347872 C,0,4.0326561294,-0.1504691586,-0.8430082047 C,0,6.3506152296,-0.1755681415,0.7172611611 C,0,5.2378786288,0.2534861926,-1.4019576192 C,0,6.4084051667,0.2442899591,-0.6241106706 C,0,7.6543035445,0.6596419003,-1.1935814589 H,0,-1.5327808882,-2.0173461824,1.0279740587 H,0,-0.3845943456,1.0239169551,1.1750235963 H,0,-1.8742041646,0.4216073474,1.9362155839 H,0,-0.1686823358,-2.1450709413,-1.712380246 H,0,-1.8107271603,-2.7179763119,-1.3555469778 H,0,-0.4145933963,-3.5083735789,-0.6048242109 H,0,-1.0726168787,1.2315368292,-1.3473293268 H,0,-2.8509416089,0.0738460803,-2.5365929954 H,0,-6.0072748967,-1.4828757876,0.9542694654 H,0,-5.2505951735,-0.3117092321,-3.1183315932 H,0,-3.526829737,2.3367568662,2.2974606576 H,0,3.1157246196,-1.4358867948,3.1902277842 H,0,-2.626792238,4.5765762086,-1.1078230134 H,0,5.1201198729,-0.9014428838,2.2993802472 H,0,3.1279778251,-0.1436284072,-1.4385428703 H,0,7.2520343183,-0.1856822735,1.3199024823 H,0,5.2791246394,0.5767343347,-2.4363460653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7239 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3615 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4159 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3628 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4585 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3851 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3281 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3591 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1645 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5127 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.093 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.089 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.395 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4743 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3886 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0807 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4073 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4067 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0844 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4067 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4054 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4315 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2634 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4648 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3943 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2436 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3538 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4482 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7245 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7354 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1768 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0965 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6084 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9714 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4547 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4738 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4728 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.431 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0969 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9143 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.5653 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.0886 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9889 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2405 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3205 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7041 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2833 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2271 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9326 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8911 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1759 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5057 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7133 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8863 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8078 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6073 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2591 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3694 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6874 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.9069 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2466 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9167 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8367 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2352 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0012 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7622 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5048 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0224 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4728 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2481 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9809 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.771 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.445 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5084 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0465 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5338 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8195 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6457 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4124 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5494 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0382 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5259 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4155 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0585 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7401 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6948 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5651 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.761 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6479 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5906 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9664 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3789 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6543 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.985 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8962 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1188 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9019 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1926 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9054 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8803 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2418 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8779 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.7012 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1124 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1863 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.992 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9831 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3846 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3204 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1918 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7222 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.3857 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.3514 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.3603 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9225 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1276 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5825 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.2334 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.9927 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.2406 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.9435 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1696 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1461 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8009 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0709 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2743 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4639 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.2723 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3174 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6134 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3666 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8833 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3438 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9823 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4528 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8026 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.1484 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.5593 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.1573 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6169 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.9092 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.3742 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8453 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.447 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1636 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7413 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.8029 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1347 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.9792 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.4766 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8552 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0519 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.5961 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.072 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7668 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.4833 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3646 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.3853 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8699 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.3803 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6561 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9686 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5057 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9983 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3771 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8399 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8301 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5453 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9919 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.3665 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.973 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0889 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.5716 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3367 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.3238 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.089 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9684 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6718 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2708 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9884 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4381 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3279 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8381 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1702 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1057 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.886 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0624 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.985 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5038 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4187 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0193 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9239 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9054 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0008 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.1784 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.8518 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.8999 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.0699 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9853 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0981 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0064 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9102 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9656 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1185 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1107 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8052 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8636 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.3436 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1065 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.6863 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8918 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0174 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0789 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9882 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.063 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9618 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7333 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1655 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0084 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9477 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9166 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0096 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.986 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8895 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0869 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0367 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9869 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9929 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049518 -1.127862 -1.420462 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734399 9 7 0 8.667866 0.997762 -1.656626 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546684 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184224 20 6 0 -4.884655 -0.475832 -2.111447 21 6 0 -3.105021 2.705782 1.373428 22 6 0 2.426221 -1.373313 2.361540 23 6 0 -5.752034 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807668 -0.347718 26 6 0 5.140659 -0.577554 1.264735 27 6 0 4.032656 -0.150469 -0.843008 28 6 0 6.350615 -0.175568 0.717261 29 6 0 5.237879 0.253486 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654304 0.659642 -1.193581 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168682 -2.145071 -1.712380 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508374 -0.604824 38 1 0 -1.072617 1.231537 -1.347329 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482876 0.954269 41 1 0 -5.250595 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297461 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626792 4.576576 -1.107823 45 1 0 5.120120 -0.901443 2.299380 46 1 0 3.127978 -0.143628 -1.438543 47 1 0 7.252034 -0.185682 1.319902 48 1 0 5.279125 0.576734 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697010 0.000000 4 O 4.665512 4.289582 6.325971 0.000000 5 N 5.154511 3.666861 6.246524 2.951396 0.000000 6 N 2.575303 5.346109 8.760557 3.148372 4.820515 7 N 6.013197 4.803950 6.617494 2.799070 1.362829 8 N 7.242634 5.060967 6.487274 4.816537 2.198464 9 N 9.384216 12.887148 15.862225 9.585114 11.098341 10 C 3.910793 2.904321 5.695402 1.415928 2.499157 11 C 2.852360 3.098058 6.397108 2.406579 3.868617 12 C 3.742051 2.980883 6.412141 2.421866 1.458547 13 C 5.065578 2.381261 4.152925 2.433466 2.951292 14 C 3.921291 4.094049 6.409840 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047367 4.337041 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436433 5.691537 19 C 6.573655 2.343145 2.354173 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043821 3.891534 6.169416 4.229978 1.347027 22 C 1.723894 6.040219 10.205558 5.188618 5.935240 23 C 7.538966 3.601509 1.349255 5.014764 5.039399 24 C 3.997950 7.662026 11.190140 5.228122 6.633309 25 C 7.157716 5.454377 6.714459 4.048715 2.101155 26 C 4.723088 8.749513 12.494540 6.593839 7.748180 27 C 4.999937 8.098336 11.140167 4.952742 6.723569 28 C 6.100935 10.027576 13.602951 7.517211 8.763883 29 C 6.319801 9.462842 12.364812 6.121600 7.868879 30 C 6.794755 10.355674 13.551113 7.320370 8.824345 31 C 8.222136 11.748097 14.813811 8.545908 10.059040 32 H 2.777836 2.337567 6.100853 3.316661 4.136336 33 H 3.336455 3.898425 7.469130 2.614710 2.077559 34 H 3.494499 2.318471 6.360189 3.368789 2.063774 35 H 4.399893 4.957172 6.961740 2.559143 5.235992 36 H 4.789108 3.900817 5.475181 3.133732 5.219708 37 H 3.803856 4.596842 7.096078 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978400 2.457022 39 H 6.527047 4.507278 4.507537 2.343984 3.879261 40 H 6.968350 2.577450 2.617566 5.860236 5.266644 41 H 8.409056 5.207399 2.604801 4.775308 5.486970 42 H 5.952675 3.520259 6.183515 4.903521 2.135518 43 H 2.455651 6.854487 11.166266 6.236341 6.769727 44 H 8.089685 6.457728 7.224877 4.645755 3.142787 45 H 4.451946 8.718825 12.727473 7.086920 7.985406 46 H 4.934414 7.488668 10.224992 4.035270 6.088132 47 H 6.797116 10.879858 14.592179 8.552230 9.659603 48 H 7.142876 9.942614 12.487317 6.276475 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262440 0.000000 9 N 7.636467 10.689438 12.667080 0.000000 10 C 3.249780 3.008342 4.536124 10.423388 0.000000 11 C 2.506958 4.489790 5.987174 10.085038 1.572229 12 C 3.594038 2.448685 3.626179 10.459503 1.555469 13 C 4.698921 3.474842 4.471523 11.875763 1.542525 14 C 3.052687 5.432875 7.086058 10.151964 2.572100 15 C 1.300018 4.923107 6.533919 8.898607 2.579053 16 C 5.544671 4.370979 4.767716 12.973165 2.584762 17 C 5.536479 3.757089 4.790450 12.280685 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879303 20 C 6.874015 4.792031 5.348428 13.639984 3.858983 21 C 6.070747 2.209495 1.328074 12.275970 3.633212 22 C 2.321374 6.534364 8.006422 7.792675 4.860389 23 C 7.429753 5.449903 5.579722 14.555874 4.346148 24 C 2.464449 6.721045 8.614851 5.408938 5.583196 25 C 6.411319 1.326980 1.359066 11.710864 4.165216 26 C 3.758695 7.884892 9.662429 4.843259 6.870385 27 C 2.843805 6.537190 8.613549 4.844128 5.649841 28 C 4.896248 8.738848 10.580896 3.518763 7.971275 29 C 4.232056 7.539687 9.628532 3.519036 6.942315 30 C 5.092854 8.590461 10.571604 2.595953 8.009673 31 C 6.490310 9.718255 11.702344 1.164493 9.328536 32 H 3.335614 5.005945 6.148933 10.970467 2.149315 33 H 2.966926 2.749237 4.169541 9.485039 2.168106 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834856 5.341111 7.231971 9.378971 2.853457 36 H 4.090496 5.570108 7.054955 11.121973 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944328 4.082391 9.748196 1.947732 39 H 5.318944 3.593342 5.007765 11.589258 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740157 41 H 7.619196 5.362977 5.929036 14.056132 4.728900 42 H 6.426026 3.239006 2.155235 12.889465 4.038667 43 H 3.364635 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154522 11.860792 5.001758 45 H 4.121744 8.288073 9.906091 5.643002 7.159258 46 H 2.464422 5.816741 7.978513 5.660450 4.876570 47 H 5.861637 9.677382 11.439217 3.502120 8.946679 48 H 4.859213 7.683284 9.834436 3.502684 7.268853 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545065 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933999 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656083 1.400565 3.660191 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232441 19 C 4.455755 4.424705 2.458297 4.853859 5.853041 20 C 4.771023 4.823771 2.447796 4.713472 6.206769 21 C 4.946033 2.546792 3.675445 6.175824 5.474995 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201073 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687581 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861378 7.107408 5.410723 4.137943 28 C 7.392064 7.861326 9.489638 7.728580 5.999401 29 C 6.610319 7.126264 8.378308 6.688101 5.526346 30 C 7.576700 8.040539 9.494648 7.752525 6.331639 31 C 8.953647 9.362705 10.795381 9.062182 7.744713 32 H 1.093025 2.828478 2.647663 2.153546 2.110593 33 H 2.802566 1.091792 3.480856 4.169100 2.592999 34 H 2.786134 1.089040 2.835016 4.261517 3.162672 35 H 2.176607 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265762 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427657 2.752840 3.809388 3.776301 39 H 3.791001 3.890240 2.135170 3.684035 4.987602 40 H 5.161876 5.107982 3.433495 5.623695 6.488155 41 H 5.656339 5.730208 3.432540 5.424064 7.066308 42 H 5.137683 2.884443 3.975233 6.451712 5.662735 43 H 4.967906 5.528000 7.248544 5.805891 3.511761 44 H 6.536387 4.482755 5.100536 7.351473 7.021554 45 H 6.385579 6.903197 8.649380 6.958024 4.881147 46 H 4.593901 5.274532 6.268405 4.647408 3.731602 47 H 8.330742 8.757206 10.470487 8.704677 6.895202 48 H 7.070924 7.559795 8.627083 7.013304 6.154626 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387746 2.791072 8.042473 0.000000 20 C 2.762600 1.394956 8.206833 2.430567 0.000000 21 C 3.831997 4.349223 6.861306 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391559 8.696429 1.389573 1.388639 24 C 7.955863 7.851902 1.474286 9.310734 9.222837 25 C 4.978012 4.408620 7.281919 5.662792 5.154010 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638499 2.491409 9.467800 9.012948 28 C 10.367332 10.208170 3.789829 11.729568 11.589782 29 C 9.484158 8.808543 3.773566 10.773888 10.173542 30 C 10.516460 10.035325 4.287112 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623678 32 H 2.750837 3.875553 4.322194 3.984599 4.844305 33 H 4.150745 4.513163 3.658428 5.485827 5.770674 34 H 2.899344 4.129751 4.834892 4.175145 5.123650 35 H 4.565929 3.870095 4.130782 5.587015 5.018566 36 H 3.364284 3.039643 5.372619 4.150128 3.879127 37 H 4.545044 4.663344 4.312749 5.510103 5.607822 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672771 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082999 3.416582 41 H 3.846335 2.168146 8.978522 3.405832 1.083819 42 H 3.757298 4.831621 7.138583 4.449514 5.403038 43 H 7.626203 8.394162 2.219616 8.966796 9.645493 44 H 5.868319 4.968228 7.983506 6.453389 5.624236 45 H 9.290559 9.600151 2.749768 10.661803 10.942215 46 H 7.405567 6.685275 2.681127 8.666858 8.047698 47 H 11.295336 11.235329 4.663577 12.666272 12.615767 48 H 9.823513 8.890802 4.640229 11.059250 10.223300 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129774 8.900011 0.000000 24 C 7.838265 2.544370 9.852543 0.000000 25 C 2.099198 7.726609 5.714545 7.954384 0.000000 26 C 8.875999 3.033873 11.155522 1.407326 9.063126 27 C 8.001075 3.787493 9.818237 1.406719 7.761476 28 C 9.906654 4.420307 12.263356 2.432158 9.877619 29 C 9.128006 4.971499 11.055265 2.432744 8.693283 30 C 10.027681 5.233406 12.225405 2.812985 9.715031 31 C 11.248969 6.641132 13.498466 4.244445 10.784050 32 H 4.989912 4.226923 4.861212 5.705580 6.084153 33 H 3.204490 3.880105 6.150101 4.678642 3.884426 34 H 2.655013 4.679348 5.114031 6.091563 4.152819 35 H 6.455624 4.891417 5.748381 4.940920 6.582732 36 H 6.208032 5.794531 4.341407 6.430613 6.653066 37 H 7.054617 4.629042 5.957240 5.383771 7.647077 38 H 3.702241 5.725628 5.152479 5.656117 3.169620 39 H 4.720160 7.344006 3.376333 7.484915 4.333996 40 H 5.113084 8.550805 2.165304 10.020295 6.412707 41 H 5.821052 9.491549 2.147123 9.899201 5.615849 42 H 1.080712 7.014809 5.213911 8.232112 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542322 44 H 3.144070 8.542284 6.316849 8.513522 1.081194 45 H 9.028976 2.735620 11.396906 2.167918 9.443217 46 H 7.407874 4.055270 8.919002 2.150473 7.064193 47 H 10.753234 5.077789 13.250781 3.414148 10.783760 48 H 9.452044 5.912821 11.208970 3.415002 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794875 1.388584 2.431740 0.000000 30 C 2.418749 2.418250 1.406733 1.405440 0.000000 31 C 3.727248 3.727668 2.459370 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753363 4.996372 6.856483 6.232704 7.070328 34 H 7.117409 6.553042 8.336074 7.858332 8.671120 35 H 6.285653 4.731331 7.230722 5.922866 7.081769 36 H 7.731045 6.403118 8.795901 7.649483 8.767221 37 H 6.553303 5.577659 7.656602 6.836479 7.786923 38 H 6.978574 5.313012 7.832423 6.386072 7.580461 39 H 8.873562 7.092423 9.763115 8.169987 9.456328 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202451 8.555388 10.313715 9.738882 10.565173 43 H 2.923118 4.331288 4.262451 5.333450 5.311677 44 H 9.619116 8.170884 10.320255 8.979347 10.031823 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877358 2.147259 3.402203 47 H 2.148142 3.878636 1.084359 3.414413 2.162354 48 H 3.879375 2.149706 3.414570 1.084505 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624875 1.777956 0.000000 35 H 8.326745 3.063759 4.292575 4.775866 0.000000 36 H 10.050937 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869334 4.902254 1.773625 38 H 8.746990 4.050810 2.622736 3.475658 3.514518 39 H 10.606932 4.337830 4.556490 4.591402 3.577350 40 H 13.994369 4.506904 6.160136 4.655486 6.452805 41 H 13.083753 5.824362 6.625312 6.122599 5.582450 42 H 11.832913 4.954396 3.585674 2.555282 6.887870 43 H 6.648889 5.159655 4.729050 5.470121 5.943554 44 H 11.002302 7.017001 4.781237 5.205413 7.182502 45 H 4.589102 6.864605 5.939113 7.127617 6.753685 46 H 4.603572 5.596177 4.531231 6.060554 3.866358 47 H 2.682162 8.978485 7.733189 9.167163 8.252332 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842629 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084098 4.957010 0.000000 41 H 4.553045 6.318488 4.793074 2.499082 4.304681 42 H 6.468369 7.230133 4.530912 5.380118 4.748301 43 H 6.824789 5.582183 6.726573 8.406954 9.393127 44 H 7.344238 8.397216 3.696230 4.729292 7.238567 45 H 8.043316 6.772263 7.496538 9.374201 11.223471 46 H 5.570006 4.956451 4.420904 6.082803 9.537923 47 H 9.782852 8.574499 8.855645 10.817118 13.327628 48 H 7.892353 7.242997 6.477603 8.146221 11.963322 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691125 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715422 9.233400 2.257618 10.081288 0.000000 46 H 8.546954 8.024743 4.805788 7.450308 4.302904 47 H 13.267613 11.113156 4.708523 11.232283 2.452906 48 H 10.589119 10.151425 6.355256 8.959198 4.963607 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478299 4.310807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620746 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2347711825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-89986.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 2886. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44366415 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13202736D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.73D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.73D+01 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.25D-03 6.66D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.11D-05 2.55D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.52D-08 1.19D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 373.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92412 -24.72548 -24.71592 -19.15181 -14.43745 Alpha occ. eigenvalues -- -14.37629 -14.34445 -14.34381 -14.33871 -10.28977 Alpha occ. eigenvalues -- -10.28647 -10.27668 -10.26601 -10.26449 -10.24866 Alpha occ. eigenvalues -- -10.24580 -10.24060 -10.23899 -10.23798 -10.22896 Alpha occ. eigenvalues -- -10.22395 -10.21924 -10.21673 -10.21592 -10.21224 Alpha occ. eigenvalues -- -10.20898 -10.20871 -10.20856 -10.20480 -10.20293 Alpha occ. eigenvalues -- -10.18136 -7.98533 -5.94910 -5.94551 -5.94276 Alpha occ. eigenvalues -- -1.23353 -1.22748 -1.09261 -1.03489 -0.97517 Alpha occ. eigenvalues -- -0.91627 -0.91486 -0.87891 -0.87803 -0.85615 Alpha occ. eigenvalues -- -0.82496 -0.80818 -0.79909 -0.77254 -0.76648 Alpha occ. 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virt. eigenvalues -- 0.97956 0.98561 0.99449 1.00612 1.01327 Alpha virt. eigenvalues -- 1.02628 1.03900 1.04443 1.05974 1.08060 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11612 1.12088 1.13129 Alpha virt. eigenvalues -- 1.13938 1.14535 1.15580 1.16337 1.16734 Alpha virt. eigenvalues -- 1.17716 1.18375 1.20032 1.20958 1.21330 Alpha virt. eigenvalues -- 1.22019 1.22571 1.24789 1.25963 1.26833 Alpha virt. eigenvalues -- 1.27191 1.27632 1.29694 1.29869 1.31401 Alpha virt. eigenvalues -- 1.32020 1.32991 1.33734 1.34675 1.35037 Alpha virt. eigenvalues -- 1.35364 1.36466 1.36822 1.37123 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38413 1.38756 1.39971 1.40557 Alpha virt. eigenvalues -- 1.41630 1.42614 1.43040 1.43650 1.44991 Alpha virt. eigenvalues -- 1.45737 1.46620 1.47429 1.48214 1.49094 Alpha virt. eigenvalues -- 1.50606 1.51172 1.52259 1.52601 1.54244 Alpha virt. eigenvalues -- 1.55658 1.57253 1.58895 1.61681 1.62554 Alpha virt. eigenvalues -- 1.63865 1.65296 1.67085 1.67748 1.69762 Alpha virt. eigenvalues -- 1.71182 1.72117 1.73877 1.74077 1.74708 Alpha virt. eigenvalues -- 1.75533 1.75881 1.76825 1.77004 1.78522 Alpha virt. eigenvalues -- 1.79129 1.79920 1.80179 1.80735 1.81134 Alpha virt. eigenvalues -- 1.81441 1.82316 1.83935 1.84280 1.84980 Alpha virt. eigenvalues -- 1.85983 1.87125 1.88228 1.88932 1.89780 Alpha virt. eigenvalues -- 1.90647 1.91126 1.91237 1.92408 1.92573 Alpha virt. eigenvalues -- 1.93066 1.93217 1.93999 1.94696 1.95391 Alpha virt. eigenvalues -- 1.96233 1.96290 1.96986 1.97219 1.98890 Alpha virt. eigenvalues -- 1.99268 2.00083 2.02025 2.02629 2.04002 Alpha virt. eigenvalues -- 2.04592 2.05170 2.05573 2.06108 2.07121 Alpha virt. eigenvalues -- 2.07280 2.08725 2.09776 2.10466 2.11216 Alpha virt. eigenvalues -- 2.11460 2.12140 2.13485 2.14362 2.14910 Alpha virt. eigenvalues -- 2.16192 2.16961 2.18527 2.19896 2.21237 Alpha virt. eigenvalues -- 2.21887 2.23116 2.23650 2.24890 2.25079 Alpha virt. eigenvalues -- 2.26069 2.26447 2.26992 2.27222 2.29239 Alpha virt. eigenvalues -- 2.29305 2.30008 2.30331 2.31030 2.32185 Alpha virt. eigenvalues -- 2.33615 2.34277 2.35153 2.36270 2.37219 Alpha virt. eigenvalues -- 2.37741 2.38949 2.39720 2.40048 2.40400 Alpha virt. eigenvalues -- 2.41090 2.43167 2.44615 2.45047 2.46039 Alpha virt. eigenvalues -- 2.47120 2.47979 2.48222 2.49104 2.49354 Alpha virt. eigenvalues -- 2.49654 2.51668 2.52428 2.53279 2.55040 Alpha virt. eigenvalues -- 2.56103 2.56360 2.57116 2.57629 2.57930 Alpha virt. eigenvalues -- 2.58202 2.58899 2.59276 2.60169 2.60484 Alpha virt. eigenvalues -- 2.60961 2.63105 2.64031 2.64862 2.65250 Alpha virt. eigenvalues -- 2.66921 2.67504 2.68017 2.68095 2.69337 Alpha virt. eigenvalues -- 2.70772 2.72021 2.74191 2.74762 2.75274 Alpha virt. eigenvalues -- 2.76190 2.77669 2.78314 2.79334 2.81202 Alpha virt. eigenvalues -- 2.81986 2.82930 2.83162 2.85901 2.87890 Alpha virt. eigenvalues -- 2.88928 2.90409 2.90563 2.92547 2.93244 Alpha virt. eigenvalues -- 2.95094 2.96922 3.00050 3.02824 3.04095 Alpha virt. eigenvalues -- 3.05106 3.05517 3.07374 3.09121 3.11677 Alpha virt. eigenvalues -- 3.12487 3.17093 3.17712 3.18761 3.18981 Alpha virt. eigenvalues -- 3.22769 3.24881 3.25327 3.29907 3.31107 Alpha virt. eigenvalues -- 3.34486 3.35441 3.38112 3.39451 3.44561 Alpha virt. eigenvalues -- 3.45806 3.46561 3.46935 3.48668 3.50947 Alpha virt. eigenvalues -- 3.53206 3.54637 3.55778 3.76779 3.77514 Alpha virt. eigenvalues -- 3.82310 3.94796 4.00733 4.04049 4.04736 Alpha virt. eigenvalues -- 4.06943 4.08645 4.12176 4.13126 4.14089 Alpha virt. eigenvalues -- 4.14673 4.17236 4.20332 4.26528 4.29941 Alpha virt. eigenvalues -- 4.33389 4.35714 4.39456 4.41348 4.41518 Alpha virt. eigenvalues -- 4.42438 4.46361 4.50721 4.56591 4.62327 Alpha virt. eigenvalues -- 4.62502 4.73486 4.83961 4.89246 5.26725 Alpha virt. eigenvalues -- 5.63706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390144 -0.000077 -0.000000 -0.000013 0.000015 -0.084240 2 F -0.000077 9.101775 -0.000001 0.000014 -0.000323 -0.000000 3 F -0.000000 -0.000001 9.086327 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.233480 -0.005136 0.003522 5 N 0.000015 -0.000323 -0.000000 -0.005136 6.700407 0.000009 6 N -0.084240 -0.000000 -0.000000 0.003522 0.000009 6.916230 7 N -0.000001 -0.000002 -0.000000 -0.018304 0.259593 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074041 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001435 0.001046 0.000000 0.218582 -0.034006 -0.003114 11 C -0.060307 -0.006970 -0.000000 -0.059387 0.003313 -0.058932 12 C 0.002247 -0.004350 -0.000000 -0.041027 0.238407 -0.003388 13 C -0.000145 -0.057924 0.000030 -0.050694 -0.006419 0.000053 14 C 0.003002 0.000085 -0.000000 -0.003313 -0.000069 -0.006542 15 C 0.283890 0.000013 0.000000 -0.003058 0.000288 0.437070 16 C -0.000071 0.271479 0.003292 0.002982 -0.000396 0.000000 17 C 0.000004 0.002875 0.003103 -0.007090 0.001099 0.000001 18 C -0.075953 0.000000 -0.000000 0.000310 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0.006071 -0.000005 20 C 0.000001 -0.000060 -0.032869 0.005851 0.367308 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389071 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003440 -0.031595 -0.036599 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000727 0.000011 -0.000000 0.000000 0.005192 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004379 -0.000197 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000546 -0.000022 -0.000000 -0.000000 -0.000043 34 H -0.000006 0.000074 -0.000043 -0.000000 0.000000 0.001952 35 H -0.029282 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028629 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591644 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364309 -0.000054 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000054 0.573274 0.000010 -0.005294 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559805 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005294 -0.000122 0.574338 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504592 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030803 0.000000 -0.000021 0.000146 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000240 -0.000000 -0.000000 5 N 0.000000 0.005184 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004499 -0.000000 -0.000009 0.019060 0.000001 -0.000002 7 N 0.000000 -0.048160 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041338 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000560 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002160 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012467 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005784 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357145 -0.000000 0.005167 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007392 0.000000 -0.034495 -0.042645 0.002997 0.003260 25 C 0.000000 0.399178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367193 0.005190 -0.030197 0.000548 27 C -0.000243 0.000000 0.005292 0.369968 0.000614 -0.030603 28 C 0.000109 0.000000 -0.035789 0.000479 0.373872 0.004428 29 C 0.000003 -0.000000 0.000541 -0.038065 0.004349 0.374580 30 C -0.000000 -0.000000 0.003746 0.004012 -0.041808 -0.042733 31 C 0.000000 0.000000 -0.000222 -0.000205 -0.006486 -0.006656 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 -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 -0.000025 -0.000000 0.000005 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 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506859 -0.000000 0.002160 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537098 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002160 -0.000000 0.584574 -0.000144 -0.005164 0.000016 46 H -0.000012 -0.000000 -0.000144 0.573911 0.000015 -0.005191 47 H -0.000001 0.000000 -0.005164 0.000015 0.569868 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005191 -0.000146 0.571640 Mulliken charges: 1 1 S 0.260602 2 F -0.301842 3 F -0.300110 4 O -0.587900 5 N -0.259156 6 N -0.468364 7 N -0.324429 8 N -0.499430 9 N -0.534291 10 C 0.245649 11 C -0.098744 12 C -0.070875 13 C 0.030839 14 C -0.312887 15 C 0.065035 16 C 0.318381 17 C -0.130240 18 C 0.256016 19 C -0.193302 20 C -0.144414 21 C 0.285435 22 C -0.339755 23 C 0.355133 24 C 0.096243 25 C 0.230263 26 C -0.135487 27 C -0.125170 28 C -0.093027 29 C -0.087027 30 C 0.091102 31 C 0.253653 32 H 0.127056 33 H 0.165300 34 H 0.155061 35 H 0.133397 36 H 0.117017 37 H 0.116545 38 H 0.334497 39 H 0.122613 40 H 0.137517 41 H 0.124884 42 H 0.167253 43 H 0.167205 44 H 0.142537 45 H 0.119623 46 H 0.125415 47 H 0.131699 48 H 0.130481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260602 2 F -0.301842 3 F -0.300110 4 O -0.253403 5 N -0.259156 6 N -0.468364 7 N -0.324429 8 N -0.499430 9 N -0.534291 10 C 0.245649 11 C 0.028312 12 C 0.249485 13 C 0.030839 14 C 0.054072 15 C 0.065035 16 C 0.318381 17 C -0.007627 18 C 0.256016 19 C -0.055785 20 C -0.019530 21 C 0.452688 22 C -0.172550 23 C 0.355133 24 C 0.096243 25 C 0.372799 26 C -0.015864 27 C 0.000244 28 C 0.038672 29 C 0.043454 30 C 0.091102 31 C 0.253653 APT charges: 1 1 S -0.236936 2 F -0.667158 3 F -0.705602 4 O -0.909359 5 N -0.339001 6 N -0.677508 7 N -0.431690 8 N -0.637406 9 N -0.640971 10 C 0.720889 11 C 0.075315 12 C 0.322206 13 C -0.263738 14 C 0.019988 15 C 0.512337 16 C 0.732431 17 C 0.048741 18 C 0.079450 19 C -0.261617 20 C -0.198913 21 C 0.411996 22 C -0.012723 23 C 0.835234 24 C 0.426669 25 C 0.335134 26 C -0.226662 27 C -0.253618 28 C 0.105571 29 C 0.135061 30 C -0.199984 31 C 0.550142 32 H -0.000635 33 H -0.022311 34 H 0.053549 35 H 0.023717 36 H -0.015626 37 H -0.022841 38 H 0.506389 39 H 0.105008 40 H 0.099079 41 H 0.065137 42 H 0.111668 43 H 0.118496 44 H 0.073491 45 H 0.052732 46 H 0.098881 47 H 0.053690 48 H 0.051297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.236936 2 F -0.667158 3 F -0.705602 4 O -0.402970 5 N -0.339001 6 N -0.677508 7 N -0.431690 8 N -0.637406 9 N -0.640971 10 C 0.720889 11 C 0.074680 12 C 0.353444 13 C -0.263738 14 C 0.005238 15 C 0.512337 16 C 0.732431 17 C 0.153749 18 C 0.079450 19 C -0.162538 20 C -0.133776 21 C 0.523664 22 C 0.105773 23 C 0.835234 24 C 0.426669 25 C 0.408626 26 C -0.173930 27 C -0.154737 28 C 0.159262 29 C 0.186358 30 C -0.199984 31 C 0.550142 Electronic spatial extent (au): = 17591.0778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4452 Y= -3.4264 Z= 5.4586 Tot= 8.4372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8573 YY= -190.6615 ZZ= -166.9922 XY= -5.9584 XZ= 25.9578 YZ= -5.6417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3537 YY= 12.8421 ZZ= 36.5115 XY= -5.9584 XZ= 25.9578 YZ= -5.6417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -635.9927 YYY= 6.3292 ZZZ= -36.9544 XYY= 13.2846 XXY= -144.8231 XXZ= 229.8871 XZZ= -28.1401 YZZ= 15.4084 YYZ= -36.4312 XYZ= 25.7107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26008.4483 YYYY= -3114.1920 ZZZZ= -1955.2132 XXXY= -793.0547 XXXZ= 1674.2675 YYYX= 361.2171 YYYZ= 36.7680 ZZZX= 26.7576 ZZZY= 151.5447 XXYY= -3941.5832 XXZZ= -3420.8366 YYZZ= -830.8066 XXYZ= 104.9486 YYXZ= 59.2356 ZZXY= -56.1619 N-N= 3.075234771182D+03 E-N=-1.035133149713D+04 KE= 1.781548657899D+03 Exact polarizability: 504.822 51.539 239.541 -41.315 -67.285 376.765 Approx polarizability: 570.918 59.430 282.435 -56.953 -90.670 493.861 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6939 -0.9822 -0.0004 0.0010 0.0018 7.3073 Low frequencies --- 10.5711 14.6358 22.7133 Diagonal vibrational polarizability: 70.5655353 192.8135890 77.9170875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.4338 14.5037 22.6533 Red. masses -- 5.8636 4.9810 7.7672 Frc consts -- 0.0004 0.0006 0.0023 IR Inten -- 0.4028 0.2625 0.4153 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.10 -0.01 -0.01 -0.09 -0.05 -0.03 0.03 -0.10 2 9 0.02 0.06 0.03 0.03 0.01 0.01 0.10 0.02 0.02 3 9 -0.03 0.05 0.09 -0.04 0.07 0.10 -0.06 -0.07 0.20 4 8 -0.00 -0.08 -0.05 -0.02 -0.04 -0.05 -0.07 0.06 -0.11 5 7 0.07 -0.00 -0.08 0.06 -0.01 -0.03 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.02 -0.03 0.03 0.05 -0.07 7 7 0.07 -0.04 -0.10 0.04 -0.02 -0.04 -0.13 0.03 -0.07 8 7 0.11 0.03 -0.10 0.08 0.01 -0.02 -0.10 -0.03 0.02 9 7 -0.06 0.17 0.06 -0.01 0.10 0.08 0.17 -0.13 0.17 10 6 0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.01 0.04 -0.08 11 6 -0.02 -0.04 0.00 -0.01 -0.03 -0.05 0.02 0.05 -0.12 12 6 0.05 -0.01 -0.05 0.04 -0.02 -0.04 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 14 6 -0.03 -0.06 0.02 -0.02 -0.02 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.05 -0.00 -0.01 -0.05 -0.04 0.01 0.05 -0.10 16 6 0.00 0.03 0.03 0.01 0.01 0.02 0.03 -0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 -0.00 0.01 -0.10 -0.01 0.01 18 6 -0.01 -0.05 0.00 -0.01 -0.03 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.06 0.06 -0.00 0.04 0.06 0.02 -0.03 0.11 20 6 -0.03 -0.02 0.04 -0.05 0.02 0.04 -0.11 -0.04 0.08 21 6 0.09 0.04 -0.08 0.08 0.01 -0.02 -0.02 -0.02 0.01 22 6 -0.01 -0.09 -0.01 -0.02 -0.07 -0.03 -0.02 0.03 -0.05 23 6 -0.02 0.03 0.06 -0.03 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.04 0.01 -0.00 25 6 0.09 -0.02 -0.11 0.06 -0.01 -0.03 -0.17 -0.01 -0.03 26 6 0.01 -0.17 -0.04 -0.06 0.22 0.08 0.02 -0.07 0.02 27 6 -0.06 0.18 0.07 0.03 -0.18 -0.05 0.09 0.06 0.02 28 6 -0.00 -0.12 -0.02 -0.06 0.24 0.10 0.05 -0.11 0.07 29 6 -0.07 0.23 0.08 0.03 -0.16 -0.03 0.12 0.03 0.06 30 6 -0.04 0.08 0.04 -0.01 0.05 0.04 0.10 -0.06 0.08 31 6 -0.05 0.13 0.05 -0.01 0.08 0.06 0.13 -0.10 0.13 32 1 -0.02 -0.02 0.01 -0.01 -0.03 -0.05 0.03 0.01 -0.14 33 1 0.05 -0.03 -0.07 0.05 -0.04 -0.07 0.03 0.08 -0.15 34 1 0.05 0.03 -0.04 0.06 -0.01 -0.03 0.09 0.03 -0.06 35 1 -0.02 -0.09 0.01 -0.01 -0.03 -0.05 0.05 0.12 -0.13 36 1 -0.03 -0.05 0.02 -0.02 -0.01 -0.06 0.06 0.09 -0.17 37 1 -0.05 -0.06 0.04 -0.03 -0.03 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.08 -0.07 -0.00 -0.04 -0.05 -0.11 0.05 -0.11 39 1 -0.02 -0.08 -0.01 -0.05 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.09 0.08 0.01 0.05 0.08 0.07 -0.04 0.15 41 1 -0.04 -0.04 0.04 -0.07 0.02 0.05 -0.16 -0.05 0.10 42 1 0.09 0.07 -0.07 0.09 0.02 -0.01 0.05 -0.03 0.04 43 1 -0.00 -0.10 -0.01 -0.02 -0.09 -0.03 -0.04 0.02 -0.04 44 1 0.10 -0.04 -0.13 0.06 -0.01 -0.03 -0.25 -0.01 -0.03 45 1 0.04 -0.34 -0.09 -0.10 0.38 0.13 -0.02 -0.12 0.01 46 1 -0.08 0.30 0.11 0.07 -0.34 -0.11 0.10 0.13 -0.00 47 1 0.02 -0.25 -0.06 -0.10 0.40 0.16 0.04 -0.17 0.09 48 1 -0.10 0.39 0.13 0.07 -0.30 -0.08 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.8964 40.9434 49.1950 Red. masses -- 9.3430 7.6884 7.4487 Frc consts -- 0.0075 0.0076 0.0106 IR Inten -- 0.2353 1.9079 0.3214 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.03 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.02 -0.01 -0.01 -0.05 0.34 0.07 -0.01 0.08 -0.01 3 9 -0.02 0.37 0.03 0.07 -0.12 -0.07 -0.01 0.06 -0.02 4 8 0.07 -0.06 0.01 0.03 0.04 0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.08 -0.01 -0.01 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.16 0.02 -0.04 -0.11 -0.11 -0.04 8 7 -0.27 -0.24 -0.10 -0.09 -0.02 0.09 0.16 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.05 -0.01 -0.02 0.08 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.02 0.00 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.04 -0.00 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.05 0.03 0.00 0.07 -0.11 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.06 -0.01 -0.02 0.01 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.03 0.15 0.01 0.09 -0.18 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.03 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.03 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.05 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.25 -0.18 -0.09 -0.20 -0.02 0.01 -0.03 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.02 27 6 0.03 -0.02 0.01 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.02 32 1 0.04 -0.03 0.04 -0.02 0.08 0.03 -0.01 -0.07 -0.05 33 1 0.02 0.03 -0.04 0.06 0.11 -0.08 0.07 -0.08 -0.11 34 1 0.07 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 -0.01 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.02 0.06 -0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.02 -0.00 0.10 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.21 0.01 -0.02 0.23 0.02 -0.03 0.14 0.00 41 1 0.04 0.19 0.02 0.13 -0.32 -0.11 0.02 -0.11 -0.06 42 1 -0.10 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.03 0.03 0.06 -0.26 -0.06 -0.10 0.36 0.07 44 1 -0.34 -0.21 -0.12 -0.31 -0.04 -0.02 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.01 -0.01 -0.02 47 1 0.04 0.01 -0.02 -0.00 0.04 0.00 -0.02 -0.04 -0.00 48 1 0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.4122 66.4162 71.9620 Red. masses -- 9.1672 6.2203 7.2234 Frc consts -- 0.0172 0.0162 0.0220 IR Inten -- 1.2558 0.3860 0.6421 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.02 -0.04 0.04 -0.03 0.12 -0.01 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.18 0.05 -0.17 0.01 0.03 3 9 0.01 -0.08 0.00 0.00 -0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.04 -0.00 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.08 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.08 0.01 9 7 -0.02 0.38 0.19 0.02 -0.08 0.00 0.21 -0.05 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.03 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.02 0.06 0.04 0.02 -0.10 -0.02 -0.02 -0.13 0.00 18 6 0.04 -0.15 -0.08 -0.03 0.04 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.01 -0.01 0.10 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.12 -0.01 -0.08 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.01 -0.05 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.02 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.05 -0.01 0.03 0.06 -0.10 25 6 0.02 0.04 -0.01 0.15 0.01 0.12 0.07 0.01 0.02 26 6 0.04 -0.21 -0.08 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.24 -0.10 -0.02 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.05 0.07 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.07 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.02 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.03 0.03 0.03 -0.19 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.14 -0.31 -0.33 -0.23 -0.06 0.08 0.01 43 1 0.02 0.03 -0.04 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.25 0.10 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.07 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.07 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5377 123.5978 138.1918 Red. masses -- 5.7968 4.2231 7.9360 Frc consts -- 0.0312 0.0380 0.0893 IR Inten -- 3.3144 3.6449 7.2771 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.06 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.00 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.02 0.39 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.07 0.06 0.00 19 6 -0.05 0.04 0.01 0.05 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 -0.00 -0.01 0.03 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 -0.00 -0.11 0.04 -0.08 25 6 0.07 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.05 0.04 -0.01 0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.12 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.01 -0.14 -0.05 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.13 -0.03 -0.07 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.32 0.11 0.23 0.14 0.06 36 1 0.25 0.02 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.13 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.16 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.08 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7080 162.3580 185.1598 Red. masses -- 7.9946 6.3212 6.9948 Frc consts -- 0.0986 0.0982 0.1413 IR Inten -- 6.9291 3.6973 1.8844 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.10 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.00 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.01 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.13 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.03 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.07 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.03 -0.15 -0.07 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.07 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.13 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.10 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.13 0.04 -0.03 -0.02 0.08 0.02 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.04 -0.06 39 1 -0.09 0.17 0.05 -0.09 0.12 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.08 0.16 0.03 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.11 -0.01 -0.03 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.19 -0.08 -0.02 0.03 0.01 48 1 0.03 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3315 212.8298 224.9496 Red. masses -- 6.1422 4.0365 1.5969 Frc consts -- 0.1438 0.1077 0.0476 IR Inten -- 2.8379 4.4071 0.0744 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.02 0.02 -0.11 0.17 0.02 0.04 0.05 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.02 -0.00 25 6 -0.03 0.18 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.01 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.05 -0.03 -0.01 0.04 -0.00 0.01 33 1 0.03 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 35 1 0.11 0.01 -0.01 0.46 -0.05 0.24 -0.37 0.22 -0.21 36 1 0.00 0.21 -0.23 0.27 0.16 -0.26 -0.01 -0.46 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.15 0.10 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.05 0.10 -0.07 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.28 0.16 0.01 0.00 0.01 0.03 0.01 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.00 0.07 0.02 -0.19 -0.02 -0.03 0.00 47 1 0.00 -0.06 -0.00 -0.15 -0.05 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 237.5832 239.3323 276.1960 Red. masses -- 2.6054 6.5882 6.5476 Frc consts -- 0.0866 0.2223 0.2943 IR Inten -- 0.4834 0.7714 0.8487 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.04 0.08 0.02 -0.00 0.02 -0.08 -0.04 0.10 2 9 0.01 0.04 -0.05 0.06 -0.27 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.01 0.03 0.05 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.03 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.04 0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.03 0.03 9 7 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.04 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.01 21 6 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.05 0.08 0.01 0.01 0.00 -0.00 -0.08 0.02 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.12 -0.10 27 6 0.00 0.03 -0.03 -0.00 0.00 -0.01 0.09 -0.12 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.04 0.04 -0.04 29 6 0.03 -0.00 0.00 0.00 0.00 0.00 0.09 0.03 -0.01 30 6 0.02 -0.03 0.03 -0.00 -0.00 0.01 0.09 0.18 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.11 0.17 -0.01 32 1 -0.03 -0.07 -0.01 -0.00 -0.03 -0.01 -0.11 -0.03 -0.00 33 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.00 -0.01 0.07 -0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.17 0.13 -0.10 -0.22 0.27 -0.07 36 1 -0.11 -0.24 0.23 -0.02 -0.16 0.12 -0.20 0.27 -0.05 37 1 0.42 0.19 -0.29 0.22 0.08 -0.08 -0.19 0.09 -0.28 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.05 -0.01 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.06 0.01 -0.01 0.07 -0.30 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.06 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.02 0.14 -0.16 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.01 0.01 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.07 0.02 -0.01 22 23 24 A A A Frequencies -- 282.8369 285.2872 299.4097 Red. masses -- 6.9670 4.7544 8.7904 Frc consts -- 0.3284 0.2280 0.4643 IR Inten -- 0.6102 0.5301 5.5273 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.03 -0.03 0.06 -0.08 2 9 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.00 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 0.00 0.02 0.01 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.03 0.10 0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.02 -0.05 0.00 0.22 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.05 -0.05 -0.06 -0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.09 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.03 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.07 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.10 0.07 -0.03 -0.04 0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.00 35 1 0.02 -0.16 -0.02 0.20 -0.09 0.08 -0.02 0.17 0.02 36 1 -0.04 0.02 0.01 0.30 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.11 -0.08 0.05 0.44 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.02 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.00 0.44 0.09 -0.17 0.15 0.07 0.00 -0.19 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.06 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.03 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9210 338.6011 354.4068 Red. masses -- 7.8596 6.7823 4.3478 Frc consts -- 0.4710 0.4581 0.3218 IR Inten -- 2.6627 11.8125 4.2132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.09 -0.03 -0.18 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.04 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.04 12 6 0.01 -0.04 -0.04 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.18 0.06 14 6 0.01 -0.08 0.05 0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.19 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.31 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.7130 397.3712 407.7599 Red. masses -- 6.2489 5.1216 2.8409 Frc consts -- 0.5449 0.4765 0.2783 IR Inten -- 0.8834 6.5286 1.3857 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.00 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 -0.01 0.04 0.01 7 7 -0.01 -0.00 0.08 0.01 -0.05 0.02 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 0.01 0.02 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.04 0.03 -0.01 -0.02 -0.04 0.08 11 6 0.07 -0.05 -0.15 0.03 0.16 0.12 0.01 -0.06 0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.14 0.06 0.01 13 6 0.06 -0.08 -0.01 0.06 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 -0.01 -0.05 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.01 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.02 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.03 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.12 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.12 -0.04 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.00 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.10 -0.00 33 1 0.07 0.11 -0.11 0.06 0.08 -0.16 0.17 0.19 -0.37 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.46 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.05 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.16 -0.09 -0.02 0.20 0.08 -0.03 -0.07 -0.05 38 1 0.20 0.08 -0.00 -0.00 0.01 -0.05 -0.17 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.03 0.00 -0.08 41 1 -0.12 0.06 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.01 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.12 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 -0.04 0.23 0.07 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.05 -0.24 -0.07 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.24 -0.08 48 1 0.05 0.01 -0.02 0.05 -0.01 -0.02 -0.05 0.22 0.07 31 32 33 A A A Frequencies -- 409.2169 444.1177 468.6159 Red. masses -- 2.9507 6.0081 5.3570 Frc consts -- 0.2911 0.6982 0.6931 IR Inten -- 0.5179 0.5597 1.2976 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.00 -0.03 -0.00 0.03 -0.00 2 9 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 -0.00 -0.00 3 9 0.01 0.03 -0.05 -0.04 0.01 0.04 0.00 -0.00 -0.01 4 8 0.05 -0.04 -0.07 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 -0.00 0.13 -0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.01 0.06 0.01 0.14 0.00 -0.01 -0.02 0.02 0.04 12 6 -0.09 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.02 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.05 0.01 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 -0.00 -0.01 -0.01 -0.05 0.08 -0.14 -0.06 0.30 0.11 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.16 0.05 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.16 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.04 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.04 -0.19 -0.06 29 6 -0.03 0.17 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.11 -0.13 0.25 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.31 -0.11 -0.14 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.04 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.06 0.04 -0.11 -0.06 -0.04 0.06 0.06 0.03 38 1 0.12 -0.03 -0.08 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.02 -0.00 0.06 -0.05 0.09 -0.04 0.02 -0.03 0.01 41 1 -0.03 -0.06 0.03 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.08 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.36 0.11 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.06 -0.33 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.02 47 1 0.06 -0.34 -0.10 -0.11 -0.10 0.04 0.10 -0.45 -0.14 48 1 -0.07 0.37 0.11 0.19 -0.00 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9503 516.7660 526.6807 Red. masses -- 3.1531 6.4996 5.7854 Frc consts -- 0.4297 1.0226 0.9455 IR Inten -- 8.2307 5.1405 30.5840 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.15 -0.04 -0.02 -0.06 0.21 -0.00 -0.01 0.02 20 6 -0.02 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.03 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 0.00 -0.02 0.01 0.01 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.01 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.03 -0.04 48 1 0.02 0.01 -0.01 0.02 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2294 568.8662 569.5166 Red. masses -- 8.9224 4.9269 6.1672 Frc consts -- 1.5172 0.9394 1.1786 IR Inten -- 13.3060 10.9561 4.8207 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.03 0.04 -0.00 0.02 -0.00 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.02 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.01 -0.09 -0.09 -0.09 0.08 -0.08 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 11 6 0.01 0.00 -0.01 0.01 0.04 -0.06 -0.03 -0.03 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.12 -0.00 -0.00 -0.09 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.03 0.01 0.00 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.02 0.06 -0.00 19 6 -0.00 -0.01 0.01 -0.04 -0.00 0.00 0.03 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.06 -0.02 0.13 -0.03 0.08 -0.01 -0.00 -0.04 -0.04 23 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.15 0.01 0.05 0.06 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 0.00 0.07 0.07 0.07 -0.06 0.07 27 6 -0.17 -0.08 0.14 0.01 0.08 0.07 0.07 -0.06 0.06 28 6 -0.25 -0.04 -0.04 -0.05 -0.03 -0.09 -0.09 0.06 -0.15 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.10 -0.07 0.08 -0.18 30 6 0.08 0.03 -0.05 0.01 -0.20 -0.13 -0.09 0.15 -0.08 31 6 0.29 0.07 -0.05 0.05 0.25 0.28 0.23 -0.26 0.36 32 1 0.02 -0.01 0.00 0.02 0.01 -0.06 -0.05 -0.01 0.04 33 1 0.00 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.12 -0.09 0.02 0.11 0.09 36 1 -0.01 0.01 0.00 -0.02 -0.04 0.01 0.03 0.00 -0.03 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.04 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.04 -0.04 -0.07 0.11 0.05 0.10 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.01 40 1 -0.02 -0.02 -0.02 -0.05 0.02 0.01 0.04 -0.00 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 -0.02 -0.00 -0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.14 -0.03 0.03 -0.08 -0.07 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.02 0.42 0.18 0.27 -0.23 0.02 46 1 -0.12 -0.05 0.08 -0.10 0.37 0.23 0.02 -0.31 0.13 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.06 0.03 -0.05 -0.34 48 1 -0.33 -0.10 0.13 -0.16 0.23 -0.02 -0.18 -0.11 -0.24 40 41 42 A A A Frequencies -- 582.9211 584.9661 611.2353 Red. masses -- 4.9023 1.5045 5.4588 Frc consts -- 0.9815 0.3033 1.2016 IR Inten -- 3.7266 109.8056 6.0025 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.08 0.00 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 -0.00 -0.01 0.02 0.00 0.05 0.03 4 8 0.07 -0.03 0.01 -0.01 0.03 -0.04 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.03 -0.06 -0.06 -0.01 0.01 0.04 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.10 -0.04 11 6 0.02 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.03 -0.01 -0.06 0.01 0.11 -0.03 -0.03 16 6 -0.17 -0.08 -0.03 -0.05 0.02 0.00 -0.11 0.31 0.08 17 6 0.11 -0.00 0.09 0.04 -0.02 0.02 0.01 -0.02 0.01 18 6 0.01 -0.06 -0.04 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.05 -0.03 0.01 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.04 0.00 0.02 -0.00 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.01 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.10 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.01 25 6 0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.13 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 32 1 0.06 0.08 -0.13 -0.05 -0.02 0.03 0.17 -0.00 0.11 33 1 -0.02 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.00 -0.00 -0.03 -0.00 -0.05 -0.06 0.09 -0.10 -0.07 35 1 -0.01 -0.25 -0.17 0.02 0.09 0.07 -0.05 0.10 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.23 0.14 37 1 -0.06 0.01 0.15 0.03 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.23 -0.00 0.00 0.75 0.22 0.51 -0.27 -0.00 -0.02 39 1 0.18 0.01 0.16 0.09 0.00 0.07 0.01 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.06 -0.07 -0.03 -0.07 0.00 -0.02 41 1 0.19 0.02 0.03 0.06 0.02 0.02 -0.09 0.48 0.11 42 1 0.02 -0.00 0.02 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.23 -0.01 -0.00 -0.07 0.03 0.03 -0.03 -0.14 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.24 -0.06 -0.01 0.06 0.01 -0.03 0.01 0.04 46 1 0.04 -0.23 -0.06 -0.01 0.06 0.00 -0.01 0.01 0.04 47 1 0.02 -0.25 -0.07 0.00 0.06 0.02 -0.06 0.03 0.02 48 1 0.01 -0.22 -0.06 0.01 0.06 0.02 -0.05 0.03 0.01 43 44 45 A A A Frequencies -- 614.2061 623.6103 637.8775 Red. masses -- 2.5544 5.1687 3.4810 Frc consts -- 0.5678 1.1843 0.8345 IR Inten -- 47.8135 17.8310 16.0687 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.04 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.07 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.10 0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.02 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.11 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.02 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.05 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.08 0.00 -0.01 0.11 0.08 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.07 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.04 0.02 -0.04 0.02 0.04 0.07 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.17 -0.05 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.06 0.04 0.01 0.01 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.07 0.05 0.02 0.05 0.08 -0.12 -0.08 35 1 -0.02 -0.09 -0.08 -0.01 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.07 0.07 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.07 -0.05 -0.03 -0.03 -0.05 -0.06 -0.05 -0.06 -0.16 38 1 0.68 0.14 0.48 0.13 0.04 0.18 -0.35 -0.02 -0.04 39 1 -0.07 0.01 -0.08 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.14 -0.05 0.03 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.08 -0.03 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.19 0.13 43 1 0.00 0.13 -0.07 -0.10 0.35 0.20 -0.04 0.14 0.02 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.06 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 -0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.02 -0.06 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.1667 661.4046 685.3449 Red. masses -- 7.1772 4.1583 3.9798 Frc consts -- 1.8374 1.0718 1.1014 IR Inten -- 0.4086 13.8306 16.4490 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.11 0.16 0.02 0.02 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.04 8 7 0.02 0.04 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.05 0.01 23 6 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.02 0.08 -0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.00 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.04 -0.00 0.01 -0.00 32 1 -0.02 -0.02 -0.00 0.04 -0.04 0.07 -0.02 0.03 -0.03 33 1 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.12 -0.07 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 -0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.02 -0.13 -0.04 0.18 0.01 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.03 0.13 0.02 0.05 42 1 -0.16 -0.09 -0.11 -0.52 -0.27 -0.37 -0.22 -0.18 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.28 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 -0.00 47 1 -0.26 -0.06 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.07 48 1 0.13 0.07 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.0713 705.6223 718.3414 Red. masses -- 3.9098 5.6119 4.6721 Frc consts -- 1.1002 1.6463 1.4204 IR Inten -- 31.1073 12.1915 10.8833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.00 -0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.03 0.01 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.03 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.08 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.21 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.06 -0.03 0.05 -0.26 -0.06 17 6 -0.04 -0.01 -0.01 0.10 -0.01 -0.00 0.02 -0.09 -0.02 18 6 0.02 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.02 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.00 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.09 -0.03 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.05 0.20 0.04 -0.00 0.10 0.05 -0.02 0.12 0.01 44 1 -0.50 -0.38 -0.36 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.2203 749.4856 762.4079 Red. masses -- 1.9613 7.3377 4.9964 Frc consts -- 0.6246 2.4285 1.7111 IR Inten -- 24.9199 3.7064 8.6344 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.02 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.15 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.05 -0.04 0.07 -0.15 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.00 -0.02 -0.01 0.03 -0.03 0.18 -0.00 0.04 0.04 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.09 -0.05 15 6 0.01 -0.04 -0.03 -0.01 -0.02 -0.07 0.03 0.05 0.09 16 6 -0.00 0.02 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 -0.01 -0.32 -0.17 0.39 -0.03 -0.03 0.07 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.08 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.02 -0.09 -0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.01 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 -0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.06 -0.03 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.22 -0.35 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.04 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.81 0.21 -0.01 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.21 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0050 776.6742 778.0351 Red. masses -- 3.2336 2.0393 6.7536 Frc consts -- 1.1384 0.7248 2.4087 IR Inten -- 24.9157 36.0512 8.9132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.03 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.05 0.02 0.03 -0.11 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.17 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.02 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.03 -0.03 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.02 -0.10 -0.08 0.02 -0.03 0.01 36 1 -0.13 0.13 0.38 -0.03 0.01 0.10 0.02 -0.10 -0.05 37 1 -0.16 0.03 0.20 -0.03 0.04 0.10 0.02 0.06 0.11 38 1 0.10 -0.03 0.07 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.16 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.01 0.01 0.01 -0.02 -0.00 41 1 0.03 -0.15 -0.03 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.00 43 1 0.04 -0.18 -0.11 -0.16 0.78 0.18 0.04 -0.08 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.15 -0.05 -0.05 0.27 0.09 -0.25 -0.18 0.26 46 1 0.04 -0.16 -0.03 -0.06 0.29 0.10 -0.40 -0.15 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.15 58 59 60 A A A Frequencies -- 833.2677 840.9919 847.9791 Red. masses -- 1.4008 1.4105 1.3608 Frc consts -- 0.5731 0.5878 0.5765 IR Inten -- 1.4340 65.4306 10.7249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.14 0.03 -0.00 0.00 0.00 40 1 0.12 -0.51 -0.13 -0.17 0.79 0.20 -0.00 0.00 0.00 41 1 -0.14 0.66 0.16 -0.10 0.47 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.19 46 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.25 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.25 -0.08 61 62 63 A A A Frequencies -- 859.8383 869.4257 871.2081 Red. masses -- 5.1278 1.4105 1.6110 Frc consts -- 2.2337 0.6282 0.7204 IR Inten -- 37.3898 14.9450 30.3077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.02 0.01 7 7 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 9 7 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.02 -0.07 -0.02 19 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.09 -0.01 -0.00 0.00 0.00 0.03 0.00 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.12 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.13 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.00 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 29 6 0.01 -0.03 0.16 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.02 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.14 -0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.05 -0.13 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.66 0.50 0.50 -0.00 -0.00 -0.00 43 1 0.60 0.18 -0.25 -0.01 -0.00 0.00 0.03 -0.06 -0.03 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.08 -0.08 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.08 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.20 0.01 0.01 0.00 0.00 -0.00 -0.03 0.14 0.04 48 1 -0.12 -0.15 0.13 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.5992 912.0604 919.1308 Red. masses -- 1.4000 2.9302 4.7647 Frc consts -- 0.6720 1.4361 2.3716 IR Inten -- 5.1263 22.2768 5.7040 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.18 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.15 0.10 0.21 35 1 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.10 -0.08 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.02 0.02 -0.04 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.02 -0.02 0.02 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.06 0.02 42 1 -0.11 -0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 0.51 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.02 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.14 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9553 974.7250 975.6790 Red. masses -- 2.3858 5.1040 1.3266 Frc consts -- 1.3089 2.8571 0.7441 IR Inten -- 1.5826 29.3989 0.0239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.00 -0.10 0.16 -0.01 -0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.02 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.20 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.04 29 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.20 0.17 -0.00 0.03 0.02 0.00 0.00 0.00 33 1 0.05 -0.13 -0.05 -0.01 -0.00 -0.06 0.00 0.00 0.00 34 1 0.04 -0.17 -0.05 0.10 -0.15 0.04 -0.00 0.00 -0.00 35 1 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.01 -0.16 0.00 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.04 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.15 0.55 0.11 -0.15 0.36 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.35 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.11 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.21 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.8435 983.9557 996.8036 Red. masses -- 1.9386 2.3658 1.3247 Frc consts -- 1.0966 1.3495 0.7755 IR Inten -- 37.6820 42.8395 0.2472 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.04 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.04 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 8 7 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.04 -0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 -0.04 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.05 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.06 0.00 -0.00 0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.10 -0.06 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.12 0.00 -0.09 0.16 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.01 -0.21 -0.13 -0.02 0.19 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.17 -0.00 -0.00 -0.00 34 1 -0.02 0.08 0.01 0.12 -0.02 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.04 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.65 -0.02 -0.15 -0.50 -0.36 -0.00 0.00 0.00 40 1 -0.18 0.08 -0.20 -0.27 -0.02 -0.37 0.00 0.00 0.00 41 1 0.08 -0.37 0.03 -0.09 0.22 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 44 1 0.03 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.13 0.71 0.21 47 1 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 48 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.12 -0.60 -0.18 73 74 75 A A A Frequencies -- 1011.8239 1028.4744 1031.6292 Red. masses -- 2.6417 2.4370 3.1142 Frc consts -- 1.5934 1.5188 1.9527 IR Inten -- 50.2037 84.9131 6.2680 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 -0.01 -0.00 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.02 6 7 -0.00 0.00 -0.02 0.02 0.03 -0.09 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.09 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.16 -0.14 0.05 -0.03 0.03 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.01 0.00 12 6 -0.14 -0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.03 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.03 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.10 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.29 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.10 -0.06 -0.03 0.08 44 1 -0.07 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.03 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 0.38 0.00 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.01 -0.05 0.03 0.13 -0.40 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.8958 1062.3445 1072.6582 Red. masses -- 3.1772 3.9683 2.2879 Frc consts -- 2.0088 2.6387 1.5510 IR Inten -- 31.7033 98.6263 11.2752 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.02 0.01 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.07 0.06 -0.03 0.16 7 7 -0.15 -0.02 0.23 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.12 -0.08 0.09 0.20 0.08 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.01 12 6 -0.03 0.06 0.04 -0.14 -0.07 -0.02 0.01 -0.02 -0.04 13 6 -0.04 0.03 0.00 0.20 0.01 0.01 0.00 -0.01 0.01 14 6 -0.02 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.00 -0.01 -0.02 -0.11 0.03 -0.16 -0.00 0.03 -0.09 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 0.00 0.01 17 6 0.01 -0.02 -0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 18 6 -0.03 -0.01 -0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.10 0.01 0.01 -0.02 20 6 0.01 0.00 0.02 -0.04 0.02 -0.12 -0.01 -0.00 0.00 21 6 0.11 -0.05 -0.11 0.09 -0.03 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.00 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.16 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.22 -0.16 -0.12 0.17 -0.11 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.21 -0.08 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.16 0.01 0.08 -0.05 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.14 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6371 1117.9461 1130.6299 Red. masses -- 2.9677 2.2365 1.8065 Frc consts -- 2.1413 1.6469 1.3606 IR Inten -- 4.2662 105.5681 24.6407 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.07 0.02 0.01 -0.03 0.02 0.02 -0.03 5 7 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 6 7 0.10 0.03 -0.03 0.03 -0.00 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.05 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.07 11 6 -0.03 -0.11 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.03 12 6 0.01 0.03 0.06 0.03 0.01 0.00 0.04 0.00 -0.02 13 6 0.05 0.02 -0.07 0.03 0.03 -0.03 0.01 0.01 -0.03 14 6 -0.05 0.05 0.04 0.11 -0.03 -0.08 -0.06 -0.00 0.01 15 6 0.12 0.01 0.15 -0.01 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.02 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -0.03 0.05 -0.01 -0.01 0.01 0.03 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.04 30 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.21 -0.10 -0.22 -0.12 0.05 0.09 0.32 -0.00 0.15 33 1 0.01 0.08 0.02 0.04 -0.08 0.08 0.07 -0.18 0.06 34 1 0.02 -0.05 0.03 -0.08 0.11 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.02 0.10 -0.12 -0.27 -0.40 0.09 0.11 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.18 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.17 -0.10 0.11 0.09 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.20 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.45 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 48 1 0.08 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1143.8306 1161.5464 1169.4270 Red. masses -- 1.4110 1.7944 2.1324 Frc consts -- 1.0877 1.4264 1.7182 IR Inten -- 7.0088 63.0609 25.0701 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.00 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.36 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.04 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.12 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.38 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.11 -0.06 -0.09 43 1 0.01 0.00 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.05 -0.21 0.13 0.16 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.43 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.29 -0.14 0.28 0.01 0.00 -0.00 -0.01 0.00 -0.01 48 1 0.50 0.10 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1172.7594 1195.9374 1204.8508 Red. masses -- 1.7762 2.4532 1.3574 Frc consts -- 1.4394 2.0673 1.1610 IR Inten -- 56.5222 22.1708 14.7669 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.02 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 -0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.06 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.08 0.18 0.01 0.09 -0.14 -0.04 -0.00 0.00 0.00 35 1 -0.02 0.04 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.03 0.00 -0.01 0.17 0.04 0.00 -0.02 -0.01 37 1 0.00 -0.02 -0.04 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.00 0.02 -0.33 -0.02 -0.34 0.02 0.00 0.02 40 1 -0.04 -0.00 -0.02 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.48 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.40 0.61 -0.09 0.02 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.03 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.40 0.15 0.38 -0.05 0.02 0.04 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.05 0.01 0.01 0.38 0.05 0.06 46 1 0.00 0.00 -0.01 0.04 0.03 -0.08 0.13 0.11 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.33 -0.22 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.50 -0.07 -0.08 88 89 90 A A A Frequencies -- 1227.8509 1235.2923 1242.6052 Red. masses -- 2.5915 1.7553 1.8252 Frc consts -- 2.3019 1.5781 1.6605 IR Inten -- 39.0547 56.9408 1.9095 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.00 0.02 0.05 -0.03 -0.05 -0.02 0.03 -0.01 6 7 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.08 -0.02 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 -0.00 13 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 22 6 0.08 0.03 -0.05 -0.01 -0.00 0.00 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.08 -0.02 -0.01 0.02 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.03 28 6 0.09 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.04 30 6 0.20 0.07 -0.10 0.07 0.02 -0.03 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 32 1 0.03 -0.05 -0.00 -0.10 0.15 0.06 -0.01 -0.01 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.13 -0.11 0.02 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.18 -0.02 -0.02 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 -0.01 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.11 -0.00 -0.16 -0.01 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.09 -0.03 -0.00 -0.02 41 1 -0.01 -0.00 -0.00 0.04 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.44 0.03 0.13 -0.17 0.01 43 1 -0.41 -0.17 0.34 0.08 0.03 -0.07 0.50 0.21 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.24 -0.16 0.10 0.11 45 1 -0.36 -0.09 0.07 -0.18 -0.04 0.01 -0.43 -0.08 -0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.22 47 1 0.17 0.07 -0.12 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.19 0.05 -0.04 -0.05 -0.01 -0.00 -0.27 -0.06 0.01 91 92 93 A A A Frequencies -- 1250.4453 1264.0018 1304.7794 Red. masses -- 2.4344 1.8421 3.9443 Frc consts -- 2.2427 1.7340 3.9564 IR Inten -- 16.8157 24.8467 82.3131 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.01 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.05 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.8154 1317.8462 1334.0658 Red. masses -- 3.4987 2.8684 1.9447 Frc consts -- 3.5474 2.9351 2.0392 IR Inten -- 15.9561 50.1915 9.8619 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.05 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.04 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.01 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.07 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.01 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.01 -0.05 0.28 0.02 0.03 -0.14 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.09 0.17 -0.02 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.05 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.08 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8638 1345.6505 1356.6436 Red. masses -- 2.1914 3.2067 2.7382 Frc consts -- 2.3110 3.4211 2.9693 IR Inten -- 5.6823 32.4363 15.7130 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.12 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.07 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.04 -0.06 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.10 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.23 0.00 -0.00 0.00 0.01 -0.00 0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.03 0.30 0.16 0.04 0.52 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.35 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.25 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 0.00 -0.03 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.12 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.02 0.03 -0.14 -0.08 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9629 1373.2496 1397.4298 Red. masses -- 3.1609 1.5639 2.3155 Frc consts -- 3.4495 1.7377 2.6642 IR Inten -- 1.3856 10.6147 41.5399 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.05 -0.02 0.09 6 7 -0.10 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.00 -0.01 0.01 0.03 -0.02 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.03 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.11 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.17 -0.03 -0.20 -0.16 -0.26 33 1 -0.06 0.26 0.11 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.05 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.04 -0.02 0.02 -0.02 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.01 38 1 0.01 0.00 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.00 0.04 -0.03 -0.12 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.16 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.8340 1411.0534 1440.0547 Red. masses -- 1.4983 1.2478 1.3960 Frc consts -- 1.7447 1.4638 1.7056 IR Inten -- 22.2507 2.0269 192.3619 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 8 7 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 -0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.01 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.62 -0.10 0.48 0.31 -0.06 0.24 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.12 34 1 0.00 0.17 0.07 -0.00 0.03 0.01 0.04 0.27 0.13 35 1 -0.15 -0.21 -0.23 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.14 -0.11 -0.15 -0.22 0.30 0.35 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.24 -0.04 0.12 0.51 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.04 0.01 -0.07 -0.47 -0.06 0.74 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.08 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.02 45 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1450.6005 1459.9487 1488.5463 Red. masses -- 3.1058 3.7808 1.3840 Frc consts -- 3.8505 4.7480 1.8068 IR Inten -- 16.7028 30.1318 29.4091 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.08 -0.06 -0.06 6 7 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.01 0.00 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.07 0.06 -0.04 13 6 0.00 -0.00 0.00 0.01 0.04 -0.14 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.02 0.00 -0.02 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.01 0.02 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.03 0.06 -0.02 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.02 24 6 0.09 -0.01 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 26 6 0.18 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.22 0.55 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.31 -0.06 -0.01 0.08 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 0.03 45 1 -0.49 -0.05 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.12 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.12 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.46 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.9429 1498.5998 1505.2741 Red. masses -- 2.2393 1.0567 1.1068 Frc consts -- 2.9525 1.3982 1.4776 IR Inten -- 24.9771 7.1424 13.8907 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.03 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.05 0.50 -0.41 0.00 -0.04 0.05 0.01 -0.06 0.04 34 1 -0.34 -0.14 -0.16 0.04 -0.01 0.01 0.02 0.02 0.01 35 1 0.17 -0.14 0.07 -0.05 -0.33 -0.17 0.55 -0.28 0.31 36 1 -0.07 0.09 0.11 -0.03 0.60 -0.21 -0.20 -0.12 0.46 37 1 0.19 0.05 -0.09 0.60 0.26 0.07 0.21 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.05 0.05 0.01 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.05 -0.16 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 112 113 114 A A A Frequencies -- 1510.9144 1531.1333 1555.9104 Red. masses -- 3.4322 3.2990 3.7536 Frc consts -- 4.6164 4.5567 5.3538 IR Inten -- 0.6028 153.5268 96.1960 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.03 22 6 0.08 0.07 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.08 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.10 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.16 -0.12 0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.01 37 1 0.17 0.05 -0.09 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.46 0.02 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.05 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.44 -0.07 43 1 -0.32 -0.09 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.24 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.15 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.22 -0.13 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 1 -0.34 -0.08 0.06 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1559.9280 1562.7520 1604.7988 Red. masses -- 7.8659 3.3755 6.8716 Frc consts -- 11.2773 4.8571 10.4267 IR Inten -- 39.8274 42.4528 0.1058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.01 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.53 0.15 -0.16 0.05 0.01 -0.01 0.11 0.04 -0.05 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.17 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.14 0.06 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.26 -0.02 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.01 0.02 37 1 0.12 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.03 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.16 -0.03 0.01 0.50 0.10 -0.01 0.28 0.10 -0.15 46 1 0.11 0.05 -0.08 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.06 -0.01 -0.02 0.26 0.14 -0.30 0.31 0.12 -0.20 48 1 0.17 0.05 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.2060 1657.8974 1666.3697 Red. masses -- 8.4051 5.6992 7.3932 Frc consts -- 13.3227 9.2295 12.0955 IR Inten -- 79.5483 178.7177 155.8928 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.05 0.10 -0.35 0.00 0.00 -0.00 -0.22 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.08 0.21 -0.00 -0.00 0.00 0.36 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.33 -0.08 0.03 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.13 0.45 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.33 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.30 0.07 -0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.28 -0.03 -0.14 -0.00 -0.00 0.00 0.31 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2334.4002 3066.3966 3100.4131 Red. masses -- 12.6837 1.0357 1.0839 Frc consts -- 40.7238 5.7376 6.1385 IR Inten -- 248.0282 30.5024 5.3866 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.27 -0.18 0.32 0.07 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.24 0.57 -0.21 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3104.4458 3137.2604 3163.4755 Red. masses -- 1.0629 1.1029 1.1024 Frc consts -- 6.0356 6.3956 6.5002 IR Inten -- 26.2328 36.4341 18.7273 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.05 0.09 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.35 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3178.9798 3208.4854 3213.7142 Red. masses -- 1.1040 1.0883 1.0904 Frc consts -- 6.5737 6.6008 6.6353 IR Inten -- 1.4996 8.8228 5.3097 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.24 0.77 0.00 0.02 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.00 -0.18 47 1 -0.00 0.00 -0.00 -0.48 0.01 -0.32 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.1638 3223.6757 3234.3842 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7061 6.6709 6.7409 IR Inten -- 9.9760 1.6063 1.6262 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.17 0.55 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.01 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.30 133 134 135 A A A Frequencies -- 3236.4174 3240.5084 3271.2523 Red. masses -- 1.0936 1.0937 1.0967 Frc consts -- 6.7493 6.7668 6.9144 IR Inten -- 4.3757 0.6043 4.5220 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.55 -0.27 0.60 0.07 0.03 -0.07 -0.00 -0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.16 -0.07 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.07 -0.18 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.2028 3280.4674 3575.0374 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9765 6.9413 8.0382 IR Inten -- 1.4129 4.4970 510.0651 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.04 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.10 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.38 -0.33 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.06 0.76 -0.00 -0.00 0.00 44 1 -0.00 0.15 -0.15 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6708.21014******************** X 0.99972 0.01847 -0.01474 Y -0.01213 0.93632 0.35094 Z 0.02028 -0.35066 0.93628 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01291 0.00298 0.00283 Rotational constants (GHZ): 0.26903 0.06207 0.05894 Zero-point vibrational energy 939719.6 (Joules/Mol) 224.59838 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.01 20.87 32.59 53.09 58.91 (Kelvin) 70.78 81.16 95.56 103.54 137.46 177.83 198.83 208.20 233.60 266.40 286.79 306.21 323.65 341.83 344.35 397.38 406.94 410.46 430.78 458.86 487.17 509.91 553.52 571.73 586.68 588.77 638.99 674.23 691.98 743.51 757.78 772.95 818.47 819.41 838.69 841.64 879.43 883.71 897.24 917.76 948.39 951.61 986.06 994.30 1015.23 1033.53 1057.82 1078.34 1096.93 1112.18 1117.46 1119.42 1198.89 1210.00 1220.05 1237.12 1250.91 1253.47 1298.64 1312.25 1322.42 1388.36 1402.41 1403.78 1409.78 1415.69 1434.18 1455.79 1479.75 1484.28 1490.42 1528.48 1543.32 1592.20 1608.48 1626.72 1645.72 1671.21 1682.54 1687.34 1720.69 1733.51 1766.60 1777.31 1787.83 1799.11 1818.62 1877.29 1887.41 1896.09 1919.42 1924.89 1936.09 1951.91 1958.12 1975.80 2010.59 2022.68 2030.19 2071.92 2087.09 2100.54 2141.69 2152.33 2156.15 2165.75 2173.87 2202.96 2238.61 2244.39 2248.45 2308.95 2359.89 2385.34 2397.53 3358.68 4411.86 4460.80 4466.61 4513.82 4551.54 4573.84 4616.29 4623.82 4637.41 4638.15 4653.56 4656.48 4662.37 4706.60 4719.48 4719.86 5143.68 Zero-point correction= 0.357920 (Hartree/Particle) Thermal correction to Energy= 0.384459 Thermal correction to Enthalpy= 0.385404 Thermal correction to Gibbs Free Energy= 0.297055 Sum of electronic and zero-point Energies= -1795.085744 Sum of electronic and thermal Energies= -1795.059205 Sum of electronic and thermal Enthalpies= -1795.058261 Sum of electronic and thermal Free Energies= -1795.146609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.252 101.843 185.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 239.475 95.882 104.797 Vibration 1 0.593 1.987 7.927 Vibration 2 0.593 1.986 7.272 Vibration 3 0.593 1.985 6.387 Vibration 4 0.594 1.982 5.419 Vibration 5 0.594 1.981 5.213 Vibration 6 0.595 1.978 4.849 Vibration 7 0.596 1.975 4.579 Vibration 8 0.598 1.970 4.257 Vibration 9 0.598 1.967 4.099 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.043 Vibration 12 0.614 1.915 2.829 Vibration 13 0.616 1.908 2.741 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.276 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.219 Vibration 27 0.730 1.566 1.147 Vibration 28 0.754 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.929 Vibration 32 0.804 1.374 0.814 Vibration 33 0.826 1.320 0.741 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.099 0.506 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.064 0.476 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.231327-136 -136.635774 -314.615497 Total V=0 0.990816D+28 27.995993 64.463156 Vib (Bot) 0.232792-152 -152.633032 -351.450545 Vib (Bot) 1 0.198588D+02 1.297952 2.988646 Vib (Bot) 2 0.142848D+02 1.154874 2.659195 Vib (Bot) 3 0.914310D+01 0.961093 2.212999 Vib (Bot) 4 0.560898D+01 0.748884 1.724369 Vib (Bot) 5 0.505303D+01 0.703552 1.619987 Vib (Bot) 6 0.420243D+01 0.623501 1.435663 Vib (Bot) 7 0.366209D+01 0.563728 1.298033 Vib (Bot) 8 0.310678D+01 0.492310 1.133586 Vib (Bot) 9 0.286522D+01 0.457158 1.052645 Vib (Bot) 10 0.214994D+01 0.332427 0.765441 Vib (Bot) 11 0.165201D+01 0.218012 0.501992 Vib (Bot) 12 0.147211D+01 0.167941 0.386699 Vib (Bot) 13 0.140333D+01 0.147160 0.338849 Vib (Bot) 14 0.124427D+01 0.094916 0.218552 Vib (Bot) 15 0.108279D+01 0.034542 0.079537 Vib (Bot) 16 0.100057D+01 0.000249 0.000574 Vib (Bot) 17 0.932151D+00 -0.030514 -0.070261 Vib (Bot) 18 0.877482D+00 -0.056762 -0.130699 Vib (Bot) 19 0.826218D+00 -0.082905 -0.190896 Vib (Bot) 20 0.819531D+00 -0.086435 -0.199023 Vib (Bot) 21 0.697495D+00 -0.156459 -0.360260 Vib (Bot) 22 0.678740D+00 -0.168297 -0.387517 Vib (Bot) 23 0.672029D+00 -0.172612 -0.397454 Vib (Bot) 24 0.635382D+00 -0.196965 -0.453528 Vib (Bot) 25 0.589812D+00 -0.229287 -0.527952 Vib (Bot) 26 0.548872D+00 -0.260529 -0.599890 Vib (Bot) 27 0.519091D+00 -0.284756 -0.655676 Vib (Bot) 28 0.468420D+00 -0.329365 -0.758390 Vib (Bot) 29 0.449399D+00 -0.347368 -0.799843 Vib (Bot) 30 0.434613D+00 -0.361897 -0.833298 Vib (Bot) 31 0.432596D+00 -0.363918 -0.837951 Vib (Bot) 32 0.387967D+00 -0.411205 -0.946835 Vib (Bot) 33 0.360360D+00 -0.443263 -1.020651 Vib (Bot) 34 0.347458D+00 -0.459098 -1.057112 Vib (Bot) 35 0.313279D+00 -0.504069 -1.160663 Vib (Bot) 36 0.304592D+00 -0.516282 -1.188783 Vib (Bot) 37 0.295683D+00 -0.529174 -1.218468 Vib (Bot) 38 0.270850D+00 -0.567271 -1.306190 Vib (Bot) 39 0.270367D+00 -0.568046 -1.307974 Vib (Bot) 40 0.260646D+00 -0.583950 -1.344594 Vib (Bot) 41 0.259200D+00 -0.586365 -1.350155 Vib (Bot) 42 0.241464D+00 -0.617147 -1.421034 Vib (Bot) 43 0.239551D+00 -0.620602 -1.428988 Vib (V=0) 0.997091D+12 11.998735 27.628108 Vib (V=0) 1 0.203651D+02 1.308886 3.013821 Vib (V=0) 2 0.147935D+02 1.170072 2.694190 Vib (V=0) 3 0.965676D+01 0.984831 2.267658 Vib (V=0) 4 0.613122D+01 0.787547 1.813394 Vib (V=0) 5 0.557770D+01 0.746455 1.718777 Vib (V=0) 6 0.473207D+01 0.675051 1.554363 Vib (V=0) 7 0.419606D+01 0.622842 1.434146 Vib (V=0) 8 0.364675D+01 0.561906 1.293837 Vib (V=0) 9 0.340852D+01 0.532566 1.226278 Vib (V=0) 10 0.270732D+01 0.432539 0.995959 Vib (V=0) 11 0.222602D+01 0.347528 0.800214 Vib (V=0) 12 0.205471D+01 0.312750 0.720134 Vib (V=0) 13 0.198974D+01 0.298797 0.688006 Vib (V=0) 14 0.184098D+01 0.265048 0.610296 Vib (V=0) 15 0.169265D+01 0.228568 0.526298 Vib (V=0) 16 0.161855D+01 0.209126 0.481529 Vib (V=0) 17 0.155778D+01 0.192507 0.443264 Vib (V=0) 18 0.150994D+01 0.178959 0.412068 Vib (V=0) 19 0.146573D+01 0.166054 0.382354 Vib (V=0) 20 0.146002D+01 0.164358 0.378447 Vib (V=0) 21 0.135820D+01 0.132962 0.306157 Vib (V=0) 22 0.134302D+01 0.128083 0.294923 Vib (V=0) 23 0.133763D+01 0.126336 0.290899 Vib (V=0) 24 0.130852D+01 0.116782 0.268900 Vib (V=0) 25 0.127323D+01 0.104905 0.241553 Vib (V=0) 26 0.124247D+01 0.094286 0.217101 Vib (V=0) 27 0.122073D+01 0.086621 0.199451 Vib (V=0) 28 0.118514D+01 0.073770 0.169861 Vib (V=0) 29 0.117228D+01 0.069031 0.158950 Vib (V=0) 30 0.116249D+01 0.065388 0.150562 Vib (V=0) 31 0.116116D+01 0.064894 0.149424 Vib (V=0) 32 0.113287D+01 0.054178 0.124750 Vib (V=0) 33 0.111633D+01 0.047792 0.110044 Vib (V=0) 34 0.110887D+01 0.044882 0.103345 Vib (V=0) 35 0.109004D+01 0.037441 0.086211 Vib (V=0) 36 0.108547D+01 0.035618 0.082014 Vib (V=0) 37 0.108089D+01 0.033780 0.077781 Vib (V=0) 38 0.106865D+01 0.028834 0.066394 Vib (V=0) 39 0.106842D+01 0.028741 0.066179 Vib (V=0) 40 0.106386D+01 0.026884 0.061902 Vib (V=0) 41 0.106319D+01 0.026612 0.061275 Vib (V=0) 42 0.105525D+01 0.023356 0.053780 Vib (V=0) 43 0.105442D+01 0.023015 0.052994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276640D+08 7.441915 17.135642 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003307 -0.000002372 2 9 0.000000445 -0.000002854 -0.000000820 3 9 -0.000000106 0.000000818 -0.000000207 4 8 -0.000000260 0.000001561 0.000000626 5 7 -0.000000265 -0.000001309 0.000003322 6 7 0.000000218 -0.000000098 -0.000001508 7 7 -0.000000443 0.000000213 0.000004090 8 7 -0.000000434 -0.000001532 0.000005766 9 7 -0.000000474 0.000003450 0.000000022 10 6 -0.000000036 -0.000000059 0.000000104 11 6 0.000000229 -0.000000495 -0.000001839 12 6 0.000000024 -0.000001565 0.000001432 13 6 -0.000000055 0.000000157 0.000000033 14 6 0.000000201 0.000001092 -0.000003125 15 6 0.000000293 -0.000001109 -0.000001799 16 6 0.000000221 -0.000001219 -0.000000441 17 6 -0.000000235 0.000001810 0.000000409 18 6 0.000000308 -0.000001055 -0.000001571 19 6 0.000000219 -0.000001050 -0.000000484 20 6 -0.000000291 0.000002066 0.000000287 21 6 -0.000000128 -0.000002309 0.000004174 22 6 0.000000605 -0.000002787 -0.000002099 23 6 -0.000000065 0.000000612 -0.000000106 24 6 0.000000152 -0.000000094 -0.000001277 25 6 -0.000000707 0.000000136 0.000005630 26 6 0.000000274 -0.000000941 -0.000001480 27 6 -0.000000148 0.000001687 -0.000000742 28 6 0.000000125 -0.000000054 -0.000001085 29 6 -0.000000342 0.000002617 -0.000000460 30 6 -0.000000187 0.000001748 -0.000000604 31 6 -0.000000146 0.000002751 -0.000000350 32 1 0.000000460 -0.000001606 -0.000002298 33 1 0.000000039 -0.000001632 0.000001548 34 1 0.000000254 -0.000002860 0.000000985 35 1 0.000000024 0.000002231 -0.000002697 36 1 0.000000170 0.000001514 -0.000003177 37 1 0.000000409 0.000000719 -0.000004459 38 1 -0.000000411 0.000001610 0.000001927 39 1 -0.000000446 0.000002923 0.000000694 40 1 0.000000364 -0.000002173 -0.000000845 41 1 -0.000000490 0.000003343 0.000000575 42 1 0.000000038 -0.000003579 0.000003783 43 1 0.000000707 -0.000003788 -0.000002330 44 1 -0.000000866 0.000001058 0.000006630 45 1 0.000000510 -0.000002307 -0.000001939 46 1 -0.000000231 0.000002356 -0.000000593 47 1 0.000000248 -0.000000695 -0.000001329 48 1 -0.000000496 0.000004002 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000142 RMS 0.000000018 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00053 0.00230 0.00280 0.00337 0.00459 Eigenvalues --- 0.00593 0.00905 0.01089 0.01455 0.01508 Eigenvalues --- 0.01564 0.01646 0.01711 0.01746 0.01753 Eigenvalues --- 0.01858 0.01942 0.02205 0.02237 0.02313 Eigenvalues --- 0.02347 0.02401 0.02408 0.02486 0.02493 Eigenvalues --- 0.02685 0.02721 0.02848 0.02861 0.03353 Eigenvalues --- 0.03703 0.03729 0.03801 0.04233 0.04407 Eigenvalues --- 0.04562 0.04647 0.04775 0.04915 0.05225 Eigenvalues --- 0.05396 0.05787 0.06134 0.06573 0.07261 Eigenvalues --- 0.07625 0.08017 0.08239 0.08259 0.09654 Eigenvalues --- 0.10035 0.10711 0.11155 0.11265 0.11715 Eigenvalues --- 0.11848 0.11987 0.12029 0.12234 0.12406 Eigenvalues --- 0.12834 0.13578 0.14257 0.14808 0.15621 Eigenvalues --- 0.16286 0.17382 0.17543 0.17708 0.17900 Eigenvalues --- 0.18282 0.18565 0.18945 0.19150 0.19413 Eigenvalues --- 0.19632 0.20165 0.20500 0.20694 0.20888 Eigenvalues --- 0.21827 0.22720 0.23019 0.23243 0.24386 Eigenvalues --- 0.25784 0.26269 0.26513 0.27007 0.28412 Eigenvalues --- 0.28542 0.29344 0.29812 0.30890 0.31445 Eigenvalues --- 0.33698 0.34064 0.34196 0.34523 0.34629 Eigenvalues --- 0.34753 0.35274 0.35509 0.35896 0.36040 Eigenvalues --- 0.36386 0.36679 0.36748 0.36798 0.36878 Eigenvalues --- 0.37347 0.37430 0.37478 0.37720 0.38109 Eigenvalues --- 0.38133 0.38995 0.40057 0.41469 0.42298 Eigenvalues --- 0.42412 0.42869 0.43819 0.44452 0.45769 Eigenvalues --- 0.46206 0.46571 0.46991 0.47057 0.48225 Eigenvalues --- 0.49031 0.49801 0.51422 0.52590 0.53003 Eigenvalues --- 0.56664 0.60217 1.23348 Angle between quadratic step and forces= 82.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33811 0.00000 0.00000 0.00000 0.00000 3.33811 R2 3.25769 -0.00000 0.00000 -0.00000 -0.00000 3.25769 R3 2.57293 -0.00000 0.00000 -0.00000 -0.00000 2.57293 R4 2.54972 0.00000 0.00000 0.00000 0.00000 2.54972 R5 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75625 -0.00000 0.00000 -0.00000 -0.00000 2.75625 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45668 0.00000 0.00000 0.00000 0.00000 2.45668 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50970 -0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70507 0.00000 0.00000 0.00000 0.00000 2.70507 A1 1.55794 0.00000 0.00000 0.00000 0.00000 1.55794 A2 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12530 -0.00000 0.00000 -0.00000 -0.00000 2.12530 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21038 -0.00000 0.00000 -0.00000 -0.00000 2.21038 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.25214 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-0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D87 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D88 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D89 -3.09235 -0.00000 0.00000 -0.00000 -0.00000 -3.09235 D90 0.04977 -0.00000 0.00000 -0.00000 -0.00000 0.04977 D91 0.05061 -0.00000 0.00000 -0.00000 -0.00000 0.05061 D92 -3.09045 -0.00000 0.00000 -0.00000 -0.00000 -3.09046 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D103 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D104 -3.13612 0.00000 0.00000 -0.00000 -0.00000 -3.13612 D105 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13694 -0.00000 0.00000 0.00000 0.00000 3.13694 D112 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D113 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D120 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.278224D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2634 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4648 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3943 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2436 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3538 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4482 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7245 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7354 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1768 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0965 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6084 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9714 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4547 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4738 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4728 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.431 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0969 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9143 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5653 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0886 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9889 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2405 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3205 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7041 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2833 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2271 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9326 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8911 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1759 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5057 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7133 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8863 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8078 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6073 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2591 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3694 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6874 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9069 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2466 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9167 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8367 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2352 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0012 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7622 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5048 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0224 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4728 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2481 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9809 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.771 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.445 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5084 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0465 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5338 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8195 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6457 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4124 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5494 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0382 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5259 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4155 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0585 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7401 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6948 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5651 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.761 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6479 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5906 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9664 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3789 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6543 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.985 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8962 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1188 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9019 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1926 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9054 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8803 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2418 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8779 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7012 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1124 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1863 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.992 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3846 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3204 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1918 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7222 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3857 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3514 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3603 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9225 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1276 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5825 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2334 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9927 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2406 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9435 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1696 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1461 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8009 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0709 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2742 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4639 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2723 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3174 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6134 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3666 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8833 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3438 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9823 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4528 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8026 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1484 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5593 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1573 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6169 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9092 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3742 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8453 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.447 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1636 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7413 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8029 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1347 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9792 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4766 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8552 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0519 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5961 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.072 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7668 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4834 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3646 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3853 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8698 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3803 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6561 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9686 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5057 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9983 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3771 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8399 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8301 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5453 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9918 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3665 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9731 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0889 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5715 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3367 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3237 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.089 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9684 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6718 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9884 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4381 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3279 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8381 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1702 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.886 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.985 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5038 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4187 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0193 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.924 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9054 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0008 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1786 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8516 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8997 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.0701 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9853 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0981 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0064 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1185 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1107 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8052 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8637 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3435 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1065 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6864 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8918 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0174 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0789 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9882 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.063 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9618 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7333 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1655 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0084 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9477 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9166 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0096 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.986 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8895 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0869 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0367 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9929 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.331945D+01 0.843719D+01 0.281434D+02 x -0.214230D+01 -0.544519D+01 -0.181632D+02 y -0.134806D+01 -0.342642D+01 -0.114293D+02 z 0.214756D+01 0.545855D+01 0.182078D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.373709D+03 0.553780D+02 0.616164D+02 aniso 0.281909D+03 0.417747D+02 0.464806D+02 xx 0.504822D+03 0.748069D+02 0.832339D+02 yx 0.515387D+02 0.763724D+01 0.849758D+01 yy 0.239541D+03 0.354963D+02 0.394950D+02 zx -0.413152D+02 -0.612228D+01 -0.681196D+01 zy -0.672847D+02 -0.997056D+01 -0.110937D+02 zz 0.376765D+03 0.558308D+02 0.621202D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.75085462 -1.28255976 3.57827500 9 -2.58257502 0.47642244 7.36868765 9 -11.34583414 -0.88804921 7.72644837 8 -2.88929826 -0.25065406 -0.69894638 7 -2.74838225 4.69554057 1.87436096 7 2.79055964 -2.01786447 -0.81496218 7 -3.87076738 4.94003802 -0.43063898 7 -5.11985839 8.09368694 2.17190620 7 9.91698632 -2.18132956 -13.36232150 6 -2.33455780 -0.00889952 1.90744521 6 -0.47070604 -2.21153590 2.61581161 6 -1.04353248 2.58939191 2.37890019 6 -4.76484136 -0.24372509 3.49977483 6 -1.52670938 -4.80088380 1.81075215 6 2.16001845 -1.86010860 1.55417269 6 -4.78868482 0.00708409 6.13062794 6 -7.09830622 -0.73825684 2.35290385 6 5.35798318 -1.67393326 -1.19097120 6 -6.95312499 -0.19613510 7.59732228 6 -9.32824518 -0.96059860 3.74102613 6 -3.52240734 6.58894088 3.38946949 6 6.71848410 -1.25260994 0.98211163 6 -9.21103362 -0.68152881 6.34765918 6 6.37062499 -1.78167396 -3.78417795 6 -5.27558267 6.99755530 -0.14546691 6 8.97381646 -1.55746019 -4.28001723 6 4.71050039 -2.11555505 -5.83335847 6 9.89347218 -1.65790360 -6.73349737 6 5.60888521 -2.22003301 -8.29660705 6 8.21287483 -1.99073327 -8.76612945 6 9.15242753 -2.09613824 -11.30059531 1 -0.30362926 -2.18062776 4.67432969 1 0.58215010 2.75857440 1.11982128 1 -0.41143419 2.76648368 4.32938807 1 -1.68146899 -4.91108822 -0.24160080 1 -3.39225812 -5.11765500 2.63694629 1 -0.26790424 -6.30544327 2.45863514 1 -3.52788505 1.38279521 -1.28419369 1 -7.14081976 -0.96374009 0.31911217 1 -6.87141732 0.01727325 9.63109575 1 -11.12222813 -1.34417910 2.83037027 1 -2.88000665 6.79740080 5.31681251 1 8.72141410 -0.93040376 1.20236169 1 -6.43594192 7.72219464 -1.66302150 1 10.30406395 -1.30803029 -2.74146431 1 2.70489452 -2.28889522 -5.46336232 1 11.90412823 -1.48369575 -7.08831802 1 4.30837791 -2.47658207 -9.85960783 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.331945D+01 0.843719D+01 0.281434D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.331945D+01 0.843719D+01 0.281434D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.373709D+03 0.553780D+02 0.616164D+02 aniso 0.281909D+03 0.417747D+02 0.464806D+02 xx 0.406491D+03 0.602357D+02 0.670213D+02 yx -0.263941D+01 -0.391120D+00 -0.435180D+00 yy 0.210293D+03 0.311622D+02 0.346726D+02 zx -0.591557D+02 -0.876597D+01 -0.975345D+01 zy 0.237066D+02 0.351296D+01 0.390869D+01 zz 0.504345D+03 0.747362D+02 0.831552D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7642013299,-1.779801 6394,2.5719360403\F,-3.5776931769,-1.1392082512,1.7431137977\F,-7.0495 175957,-1.1278615109,-1.4204616407\O,-0.8824693977,0.2741623435,-1.279 9093767\N,-2.1221240414,2.0645914307,0.7121643727\N,1.5515000499,-1.02 07398179,0.240376301\N,-1.7992443039,2.7708892846,-0.4077444509\N,-3.4 474681541,3.8185052079,0.734399279\N,8.6678659613,0.9977624084,-1.6566 259273\C,-1.5736465862,-0.2175566406,-0.1461813061\C,-0.8932067512,-1. 5756111336,0.259521453\C,-1.4430599146,0.8096761727,1.0145184686\C,-3. 0584942865,-0.4669153436,-0.4814895757\C,-0.8176982587,-2.5466840372,- 0.933203818\C,0.479824362,-1.401655275,0.8700286847\C,-3.9875307537,-0 .9108556822,0.4649610337\C,-3.5477027604,-0.2594314642,-1.7773315852\C ,2.6659801689,-0.9923671918,1.0623849912\C,-5.3270321824,-1.140551631, 0.1842236538\C,-4.8846548034,-0.4758320933,-2.1114473937\C,-3.10502138 18,2.7057822869,1.3734277653\C,2.4262213979,-1.3733132116,2.361539571\ C,-5.7520335398,-0.9129886904,-1.1190423115\C,3.9610321437,-0.57165885 38,0.4972632179\C,-2.6252968517,3.8076684973,-0.3477178154\C,5.1406591 76,-0.5775541443,1.2647347872\C,4.0326561294,-0.1504691586,-0.84300820 47\C,6.3506152296,-0.1755681415,0.7172611611\C,5.2378786288,0.25348619 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Elapsed time: 0 days 0 hours 54 minutes 45.1 seconds. File lengths (MBytes): RWF= 1796 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 9 19:14:50 2023.