Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-6106.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= 6108. 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 10-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=toluene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=13,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=13,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00652 SCF Done: E(RB3LYP) = -1795.43542851 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92804 -24.72976 -24.71855 -19.15334 -14.43930 Alpha occ. eigenvalues -- -14.37756 -14.34677 -14.33899 -14.33853 -10.29327 Alpha occ. eigenvalues -- -10.28966 -10.27932 -10.26807 -10.26784 -10.24994 Alpha occ. eigenvalues -- -10.24948 -10.24239 -10.23801 -10.23375 -10.23319 Alpha occ. eigenvalues -- -10.22450 -10.22297 -10.21763 -10.21594 -10.21512 Alpha occ. eigenvalues -- -10.21234 -10.21170 -10.21134 -10.20623 -10.20542 Alpha occ. eigenvalues -- -10.18351 -7.98927 -5.95304 -5.94949 -5.94665 Alpha occ. eigenvalues -- -1.23712 -1.23119 -1.09461 -1.03787 -0.97900 Alpha occ. eigenvalues -- -0.91900 -0.90977 -0.88190 -0.87860 -0.85803 Alpha occ. eigenvalues -- -0.82767 -0.81167 -0.80041 -0.77534 -0.76876 Alpha occ. eigenvalues -- -0.76726 -0.74942 -0.73183 -0.67691 -0.65968 Alpha occ. eigenvalues -- -0.64307 -0.64216 -0.64120 -0.62910 -0.61232 Alpha occ. eigenvalues -- -0.60482 -0.59289 -0.56896 -0.56214 -0.55103 Alpha occ. eigenvalues -- -0.54502 -0.53959 -0.52316 -0.52005 -0.50287 Alpha occ. eigenvalues -- -0.49873 -0.48892 -0.48057 -0.47815 -0.46955 Alpha occ. eigenvalues -- -0.46817 -0.46105 -0.45614 -0.45076 -0.44662 Alpha occ. eigenvalues -- -0.44202 -0.43881 -0.43691 -0.43367 -0.42863 Alpha occ. eigenvalues -- -0.41779 -0.40764 -0.40247 -0.39606 -0.39148 Alpha occ. eigenvalues -- -0.38165 -0.37762 -0.37334 -0.36986 -0.36763 Alpha occ. eigenvalues -- -0.36532 -0.36253 -0.36089 -0.35374 -0.35050 Alpha occ. eigenvalues -- -0.33309 -0.32926 -0.30637 -0.30113 -0.29536 Alpha occ. eigenvalues -- -0.29285 -0.28607 -0.27955 -0.27569 -0.27254 Alpha occ. eigenvalues -- -0.26821 -0.25400 -0.23243 Alpha virt. eigenvalues -- -0.06687 -0.03518 -0.02155 -0.01788 -0.01180 Alpha virt. eigenvalues -- -0.00885 0.00282 0.03314 0.03328 0.03825 Alpha virt. eigenvalues -- 0.07168 0.07667 0.09011 0.09863 0.10395 Alpha virt. eigenvalues -- 0.11374 0.11611 0.11855 0.12716 0.13579 Alpha virt. eigenvalues -- 0.13677 0.14016 0.14258 0.14513 0.15676 Alpha virt. eigenvalues -- 0.16144 0.16314 0.16740 0.17191 0.17586 Alpha virt. eigenvalues -- 0.17907 0.18790 0.18957 0.20016 0.20281 Alpha virt. eigenvalues -- 0.20540 0.21187 0.21649 0.22754 0.23416 Alpha virt. eigenvalues -- 0.24052 0.24379 0.24986 0.25947 0.26787 Alpha virt. eigenvalues -- 0.28156 0.29140 0.29352 0.30159 0.31185 Alpha virt. eigenvalues -- 0.32229 0.32454 0.33409 0.34309 0.35488 Alpha virt. eigenvalues -- 0.36328 0.37071 0.37520 0.39092 0.39865 Alpha virt. eigenvalues -- 0.41939 0.42669 0.43525 0.43734 0.46966 Alpha virt. eigenvalues -- 0.47664 0.48653 0.49181 0.49754 0.50411 Alpha virt. eigenvalues -- 0.50919 0.51312 0.51442 0.52093 0.53077 Alpha virt. eigenvalues -- 0.53140 0.53506 0.53670 0.54016 0.55263 Alpha virt. eigenvalues -- 0.55727 0.56020 0.56196 0.56938 0.57232 Alpha virt. eigenvalues -- 0.57510 0.57839 0.58105 0.58539 0.59287 Alpha virt. eigenvalues -- 0.59401 0.59654 0.60384 0.61084 0.61217 Alpha virt. eigenvalues -- 0.62358 0.63044 0.63556 0.64083 0.64358 Alpha virt. eigenvalues -- 0.64478 0.64930 0.65174 0.65896 0.66350 Alpha virt. eigenvalues -- 0.67090 0.68263 0.69704 0.69971 0.71006 Alpha virt. eigenvalues -- 0.71897 0.72320 0.73023 0.73445 0.74282 Alpha virt. eigenvalues -- 0.75591 0.76168 0.77027 0.77120 0.77555 Alpha virt. eigenvalues -- 0.77970 0.78308 0.78667 0.79245 0.79680 Alpha virt. eigenvalues -- 0.80270 0.80817 0.81180 0.81548 0.82008 Alpha virt. eigenvalues -- 0.82464 0.82980 0.83568 0.84263 0.84754 Alpha virt. eigenvalues -- 0.85613 0.86142 0.86447 0.86896 0.87070 Alpha virt. eigenvalues -- 0.87529 0.88043 0.88572 0.89051 0.90144 Alpha virt. eigenvalues -- 0.91219 0.92186 0.92864 0.93448 0.94037 Alpha virt. eigenvalues -- 0.94327 0.94779 0.96076 0.96875 0.97354 Alpha virt. eigenvalues -- 0.97689 0.98324 0.99137 1.00343 1.01012 Alpha virt. eigenvalues -- 1.02364 1.03808 1.04143 1.05915 1.07652 Alpha virt. eigenvalues -- 1.09605 1.10614 1.11387 1.12002 1.12952 Alpha virt. eigenvalues -- 1.13852 1.14230 1.15428 1.16003 1.16608 Alpha virt. eigenvalues -- 1.17674 1.18253 1.19883 1.20623 1.21031 Alpha virt. eigenvalues -- 1.21823 1.22467 1.24611 1.25403 1.26391 Alpha virt. eigenvalues -- 1.26911 1.27262 1.29372 1.29755 1.31376 Alpha virt. eigenvalues -- 1.31592 1.32825 1.33660 1.34526 1.35100 Alpha virt. eigenvalues -- 1.35305 1.36407 1.36589 1.36966 1.37270 Alpha virt. eigenvalues -- 1.37939 1.38092 1.38602 1.39741 1.40392 Alpha virt. eigenvalues -- 1.41496 1.42527 1.42873 1.43520 1.44535 Alpha virt. eigenvalues -- 1.45607 1.46504 1.47225 1.48047 1.49089 Alpha virt. eigenvalues -- 1.50363 1.50899 1.52528 1.52819 1.54604 Alpha virt. eigenvalues -- 1.55626 1.57269 1.58489 1.61714 1.62301 Alpha virt. eigenvalues -- 1.63733 1.64798 1.66767 1.67645 1.69505 Alpha virt. eigenvalues -- 1.70945 1.71840 1.73415 1.74426 1.74687 Alpha virt. eigenvalues -- 1.75356 1.75709 1.76945 1.77003 1.78241 Alpha virt. eigenvalues -- 1.79196 1.79583 1.80011 1.80745 1.80896 Alpha virt. eigenvalues -- 1.81214 1.82077 1.83698 1.84092 1.84839 Alpha virt. eigenvalues -- 1.85823 1.87058 1.87963 1.88621 1.89767 Alpha virt. eigenvalues -- 1.90537 1.90899 1.91164 1.92261 1.92579 Alpha virt. eigenvalues -- 1.92944 1.93516 1.93672 1.94485 1.95277 Alpha virt. eigenvalues -- 1.96119 1.96480 1.96826 1.97211 1.98739 Alpha virt. eigenvalues -- 1.99106 1.99895 2.01848 2.02383 2.03944 Alpha virt. eigenvalues -- 2.04420 2.04958 2.05387 2.06289 2.07061 Alpha virt. eigenvalues -- 2.07299 2.08540 2.09467 2.10052 2.10830 Alpha virt. eigenvalues -- 2.11192 2.11871 2.13327 2.14171 2.14824 Alpha virt. eigenvalues -- 2.16077 2.16877 2.18511 2.19755 2.21088 Alpha virt. eigenvalues -- 2.21812 2.22875 2.23535 2.24530 2.24698 Alpha virt. eigenvalues -- 2.26055 2.26216 2.26731 2.27115 2.28959 Alpha virt. eigenvalues -- 2.29139 2.29842 2.30086 2.30932 2.31737 Alpha virt. eigenvalues -- 2.33467 2.34087 2.34676 2.36050 2.36823 Alpha virt. eigenvalues -- 2.37558 2.38700 2.39419 2.39912 2.40266 Alpha virt. eigenvalues -- 2.40967 2.42998 2.44397 2.44819 2.45698 Alpha virt. eigenvalues -- 2.46762 2.47732 2.48045 2.49015 2.49237 Alpha virt. eigenvalues -- 2.49683 2.51301 2.52426 2.53100 2.54569 Alpha virt. eigenvalues -- 2.55721 2.56125 2.56782 2.57215 2.57642 Alpha virt. eigenvalues -- 2.57861 2.58782 2.59156 2.59982 2.60458 Alpha virt. eigenvalues -- 2.60819 2.62842 2.63970 2.64686 2.65061 Alpha virt. eigenvalues -- 2.66479 2.67451 2.67753 2.68252 2.68738 Alpha virt. eigenvalues -- 2.70600 2.71768 2.74113 2.74430 2.74923 Alpha virt. eigenvalues -- 2.75934 2.77496 2.78205 2.78965 2.81513 Alpha virt. eigenvalues -- 2.81840 2.83231 2.83287 2.85715 2.87697 Alpha virt. eigenvalues -- 2.88402 2.90128 2.90263 2.92317 2.93298 Alpha virt. eigenvalues -- 2.94865 2.96832 2.99919 3.02778 3.03750 Alpha virt. eigenvalues -- 3.04983 3.05322 3.07182 3.08884 3.11201 Alpha virt. eigenvalues -- 3.12269 3.16950 3.17648 3.18644 3.18847 Alpha virt. eigenvalues -- 3.22673 3.24546 3.25580 3.29373 3.30662 Alpha virt. eigenvalues -- 3.34194 3.35130 3.37742 3.39212 3.44349 Alpha virt. eigenvalues -- 3.45369 3.46179 3.46636 3.48411 3.50822 Alpha virt. eigenvalues -- 3.52811 3.54541 3.55434 3.76545 3.77377 Alpha virt. eigenvalues -- 3.82275 3.94305 4.00707 4.04339 4.04839 Alpha virt. eigenvalues -- 4.06811 4.08308 4.12119 4.12863 4.13992 Alpha virt. eigenvalues -- 4.14706 4.17533 4.20225 4.26487 4.29941 Alpha virt. eigenvalues -- 4.33325 4.35429 4.39329 4.41213 4.41401 Alpha virt. eigenvalues -- 4.42451 4.46191 4.50938 4.56657 4.62035 Alpha virt. eigenvalues -- 4.62518 4.73705 4.83615 4.89318 5.27792 Alpha virt. eigenvalues -- 5.62684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.413219 -0.000063 -0.000000 -0.000027 0.000017 -0.082555 2 F -0.000063 9.107835 -0.000001 0.000014 -0.000461 -0.000000 3 F -0.000000 -0.000001 9.077171 0.000000 -0.000000 -0.000000 4 O -0.000027 0.000014 0.000000 8.219406 -0.005107 0.003563 5 N 0.000017 -0.000461 -0.000000 -0.005107 6.713317 0.000013 6 N -0.082555 -0.000000 -0.000000 0.003563 0.000013 6.901867 7 N -0.000001 -0.000003 -0.000000 -0.017115 0.259864 0.000003 8 N -0.000000 0.000002 -0.000000 -0.000015 -0.073678 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001400 0.000739 0.000000 0.221470 -0.035437 -0.002986 11 C -0.061894 -0.006318 -0.000000 -0.059957 0.003386 -0.060503 12 C 0.002144 -0.004079 -0.000000 -0.040825 0.239946 -0.004008 13 C -0.000150 -0.057550 0.000029 -0.051026 -0.006491 0.000069 14 C 0.003067 0.000091 -0.000000 -0.003980 -0.000070 -0.006741 15 C 0.278140 -0.000024 0.000000 -0.003369 0.000310 0.437221 16 C -0.000077 0.269488 0.003305 0.003034 -0.000375 -0.000000 17 C 0.000004 0.002908 0.003096 -0.007706 0.000952 0.000001 18 C -0.077989 -0.000000 -0.000000 0.000299 -0.000004 0.406010 19 C -0.000001 -0.037460 -0.038035 -0.000053 -0.000037 0.000000 20 C -0.000000 -0.000010 -0.041616 0.000898 0.000001 0.000000 21 C -0.000002 0.000037 0.000000 -0.000209 0.382181 -0.000000 22 C 0.307848 0.000000 0.000000 -0.000009 -0.000000 -0.107620 23 C -0.000000 0.002466 0.292922 -0.000013 0.000010 0.000000 24 C 0.003986 -0.000000 0.000000 0.000015 -0.000000 -0.063332 25 C 0.000000 -0.000000 0.000000 0.000261 -0.101338 -0.000000 26 C 0.000281 0.000000 0.000000 0.000000 0.000000 0.005122 27 C 0.000140 -0.000000 0.000000 -0.000073 0.000000 -0.010353 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000107 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000812 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001065 0.014187 0.000000 0.003295 -0.000011 0.004068 33 H -0.001024 0.000156 0.000000 -0.000452 -0.036441 0.002910 34 H 0.001578 0.013772 0.000000 0.003522 -0.033306 0.000166 35 H 0.000263 -0.000002 -0.000000 0.008120 -0.000002 0.007167 36 H -0.000201 0.000004 0.000000 -0.000354 -0.000001 0.000284 37 H 0.001333 -0.000000 0.000000 0.000223 0.000001 -0.000359 38 H 0.000015 0.000001 0.000000 0.282236 -0.008269 0.000027 39 H 0.000000 -0.000020 -0.000022 0.022032 0.000047 -0.000000 40 H 0.000000 -0.000507 -0.001740 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001087 0.000003 -0.000001 0.000000 42 H -0.000000 0.000350 0.000000 0.000002 -0.044592 -0.000000 43 H -0.031689 0.000000 -0.000000 -0.000000 0.000000 0.004589 44 H 0.000000 -0.000000 0.000000 0.000004 0.005314 -0.000000 45 H -0.000034 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000146 -0.000000 -0.000000 0.000332 -0.000000 0.018550 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 -0.001400 -0.061894 0.002144 2 F -0.000003 0.000002 0.000000 0.000739 -0.006318 -0.004079 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017115 -0.000015 -0.000000 0.221470 -0.059957 -0.040825 5 N 0.259864 -0.073678 0.000000 -0.035437 0.003386 0.239946 6 N 0.000003 0.000000 -0.000000 -0.002986 -0.060503 -0.004008 7 N 6.828786 -0.058855 -0.000000 -0.000228 -0.000013 -0.054498 8 N -0.058855 6.722343 0.000000 -0.000165 0.000001 0.005084 9 N -0.000000 0.000000 6.717060 -0.000000 0.000000 0.000000 10 C -0.000228 -0.000165 -0.000000 4.918613 0.343846 0.329823 11 C -0.000013 0.000001 0.000000 0.343846 5.090898 -0.046603 12 C -0.054498 0.005084 0.000000 0.329823 -0.046603 5.022953 13 C -0.000833 -0.000322 -0.000000 0.276046 -0.060094 -0.060573 14 C -0.000001 -0.000000 -0.000000 -0.037895 0.361100 0.004766 15 C -0.000017 -0.000000 0.000000 -0.033651 0.321322 -0.008041 16 C -0.000026 -0.000041 0.000000 -0.051514 -0.000469 -0.005135 17 C 0.000610 -0.000068 -0.000000 -0.040668 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0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000168 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000140 -0.000000 -0.000000 0.000000 0.000000 43 H 0.522344 -0.000000 0.002270 -0.000012 -0.000001 0.000000 44 H -0.000000 0.546742 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002270 -0.000000 0.603192 -0.000151 -0.005320 0.000016 46 H -0.000012 -0.000000 -0.000151 0.567667 0.000015 -0.005054 47 H -0.000001 0.000000 -0.005320 0.000015 0.580396 -0.000155 48 H 0.000000 0.000000 0.000016 -0.005054 -0.000155 0.579640 Mulliken charges: 1 1 S 0.245974 2 F -0.305553 3 F -0.294023 4 O -0.578441 5 N -0.259738 6 N -0.453849 7 N -0.319300 8 N -0.477178 9 N -0.508788 10 C 0.250409 11 C -0.097801 12 C -0.073526 13 C 0.030477 14 C -0.311408 15 C 0.063377 16 C 0.314977 17 C -0.125446 18 C 0.260349 19 C -0.193222 20 C -0.141620 21 C 0.283080 22 C -0.340637 23 C 0.359167 24 C 0.095121 25 C 0.232313 26 C -0.131944 27 C -0.121418 28 C -0.092180 29 C -0.086803 30 C 0.099564 31 C 0.246352 32 H 0.118556 33 H 0.163499 34 H 0.144983 35 H 0.144037 36 H 0.114524 37 H 0.112233 38 H 0.334182 39 H 0.122879 40 H 0.130541 41 H 0.119390 42 H 0.153147 43 H 0.153908 44 H 0.135058 45 H 0.105971 46 H 0.130582 47 H 0.123818 48 H 0.124412 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.245974 2 F -0.305553 3 F -0.294023 4 O -0.244259 5 N -0.259738 6 N -0.453849 7 N -0.319300 8 N -0.477178 9 N -0.508788 10 C 0.250409 11 C 0.020755 12 C 0.234955 13 C 0.030477 14 C 0.059386 15 C 0.063377 16 C 0.314977 17 C -0.002567 18 C 0.260349 19 C -0.062681 20 C -0.022230 21 C 0.436227 22 C -0.186729 23 C 0.359167 24 C 0.095121 25 C 0.367371 26 C -0.025973 27 C 0.009163 28 C 0.031639 29 C 0.037610 30 C 0.099564 31 C 0.246352 Electronic spatial extent (au): = 17489.3015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8452 Y= -3.0313 Z= 4.3722 Tot= 7.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.9575 YY= -190.1731 ZZ= -168.8081 XY= -6.0464 XZ= 23.7242 YZ= -5.0236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3112 YY= 11.4731 ZZ= 32.8381 XY= -6.0464 XZ= 23.7242 YZ= -5.0236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -570.7548 YYY= 11.6769 ZZZ= -45.2197 XYY= 10.8917 XXY= -137.9646 XXZ= 200.9334 XZZ= -27.3613 YZZ= 15.9805 YYZ= -37.4543 XYZ= 22.8430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25092.0523 YYYY= -3103.9246 ZZZZ= -1964.2514 XXXY= -794.2570 XXXZ= 1484.6291 YYYX= 317.7605 YYYZ= 63.6441 ZZZX= 5.5263 ZZZY= 171.7339 XXYY= -3904.0448 XXZZ= -3386.5649 YYZZ= -831.3399 XXYZ= 111.0238 YYXZ= 51.4785 ZZXY= -52.5177 N-N= 3.079373168151D+03 E-N=-1.035967822805D+04 KE= 1.781587830279D+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 0.000580669 0.000303549 -0.000713653 2 9 -0.000170826 -0.000077248 -0.000671251 3 9 -0.001325240 -0.000186114 -0.000332787 4 8 0.000808424 0.000721581 -0.001015145 5 7 -0.001015189 0.000643077 0.000559786 6 7 0.000384921 0.000219254 -0.000879130 7 7 -0.000419295 0.000728398 0.000183420 8 7 -0.000102960 0.000652147 -0.000575578 9 7 0.000595381 0.000214537 -0.000272693 10 6 -0.000802106 -0.000435794 0.001230109 11 6 -0.000272391 -0.000010927 0.000264467 12 6 0.000051947 -0.000632421 0.000419083 13 6 0.000140935 0.000051038 -0.000265207 14 6 -0.000125161 -0.000050901 0.000252387 15 6 -0.000960995 -0.000453045 0.001103067 16 6 0.000152769 -0.000139640 0.000790431 17 6 0.000308617 -0.000006931 0.000145793 18 6 0.000125038 -0.000048515 0.000405708 19 6 -0.000370849 -0.000061121 0.000011591 20 6 -0.000557020 0.000022365 -0.000445865 21 6 0.000777307 -0.002367995 0.001401291 22 6 0.000102236 -0.000101822 0.000089377 23 6 0.001990621 0.000248593 0.000569376 24 6 -0.000290443 -0.000025002 0.000086895 25 6 0.000693985 0.000696837 -0.001632595 26 6 0.000264071 -0.000228996 0.000685399 27 6 0.000187462 0.000051845 -0.000077633 28 6 0.000709948 -0.000029058 0.000430648 29 6 -0.000095264 0.000383007 -0.001159249 30 6 -0.000236294 -0.000091304 0.000128425 31 6 -0.001085573 -0.000352607 0.000411853 32 1 0.000212387 0.000036904 -0.000280844 33 1 -0.000198177 0.000204512 0.000224391 34 1 0.000195671 0.000177318 -0.000187390 35 1 -0.000017264 -0.000290387 -0.000225079 36 1 0.000075435 -0.000012400 -0.000006621 37 1 -0.000053858 0.000079268 -0.000024397 38 1 -0.000430157 -0.000040774 -0.000174646 39 1 -0.000349329 0.000071387 -0.000189964 40 1 0.000044043 -0.000004379 0.000107918 41 1 0.000168437 0.000036662 -0.000101496 42 1 0.000176200 -0.000034701 -0.000046068 43 1 -0.000017480 -0.000047110 0.000107365 44 1 0.000047957 0.000025440 -0.000140333 45 1 0.000118082 0.000132238 -0.000192836 46 1 0.000432159 0.000182387 -0.000227925 47 1 -0.000218155 -0.000109552 0.000212185 48 1 -0.000230679 -0.000043600 0.000017421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367995 RMS 0.000524545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941095 RMS 0.000336208 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-2.38349663D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05714698 RMS(Int)= 0.00106908 Iteration 2 RMS(Cart)= 0.00191061 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00047 0.00000 -0.00159 -0.00158 3.34350 R2 3.26271 -0.00044 0.00000 -0.00158 -0.00158 3.26113 R3 2.57759 -0.00067 0.00000 -0.00129 -0.00129 2.57629 R4 2.54268 0.00138 0.00000 0.00246 0.00246 2.54514 R5 2.66779 0.00137 0.00000 0.00314 0.00314 2.67093 R6 1.84799 0.00004 0.00000 0.00007 0.00007 1.84807 R7 2.57324 0.00094 0.00000 0.00159 0.00159 2.57483 R8 2.75199 0.00027 0.00000 0.00073 0.00073 2.75272 R9 2.55070 -0.00122 0.00000 -0.00228 -0.00228 2.54842 R10 2.45109 0.00124 0.00000 0.00193 0.00193 2.45302 R11 2.61489 0.00085 0.00000 0.00186 0.00186 2.61674 R12 2.50900 -0.00051 0.00000 -0.00087 -0.00087 2.50813 R13 2.50273 0.00194 0.00000 0.00331 0.00331 2.50603 R14 2.56601 0.00079 0.00000 0.00164 0.00164 2.56764 R15 2.19914 0.00069 0.00000 0.00055 0.00055 2.19969 R16 2.97246 0.00037 0.00000 0.00144 0.00144 2.97390 R17 2.93909 0.00023 0.00000 0.00085 0.00085 2.93994 R18 2.91495 0.00005 0.00000 0.00019 0.00019 2.91514 R19 2.90944 0.00017 0.00000 0.00058 0.00058 2.91002 R20 2.85632 0.00039 0.00000 0.00125 0.00125 2.85757 R21 2.06770 -0.00034 0.00000 -0.00098 -0.00098 2.06672 R22 2.06366 -0.00013 0.00000 -0.00037 -0.00037 2.06329 R23 2.05889 -0.00030 0.00000 -0.00085 -0.00085 2.05804 R24 2.64102 0.00019 0.00000 0.00043 0.00043 2.64145 R25 2.64636 0.00031 0.00000 0.00069 0.00069 2.64705 R26 2.06043 0.00004 0.00000 0.00010 0.00010 2.06053 R27 2.06510 -0.00006 0.00000 -0.00018 -0.00018 2.06491 R28 2.06632 -0.00010 0.00000 -0.00028 -0.00028 2.06604 R29 2.62193 0.00000 0.00000 -0.00001 -0.00001 2.62192 R30 2.63489 0.00008 0.00000 0.00019 0.00019 2.63509 R31 2.04710 -0.00007 0.00000 -0.00020 -0.00020 2.04690 R32 2.59785 -0.00012 0.00000 -0.00032 -0.00032 2.59753 R33 2.78599 0.00014 0.00000 0.00039 0.00039 2.78638 R34 2.62685 -0.00002 0.00000 -0.00006 -0.00006 2.62679 R35 2.04646 0.00005 0.00000 0.00014 0.00014 2.04661 R36 2.62501 0.00001 0.00000 0.00001 0.00001 2.62502 R37 2.04818 0.00004 0.00000 0.00012 0.00012 2.04830 R38 2.04283 -0.00010 0.00000 -0.00027 -0.00027 2.04256 R39 2.04052 0.00007 0.00000 0.00021 0.00021 2.04073 R40 2.65668 0.00055 0.00000 0.00124 0.00124 2.65792 R41 2.65658 0.00070 0.00000 0.00155 0.00155 2.65813 R42 2.04273 0.00012 0.00000 0.00033 0.00033 2.04306 R43 2.62246 -0.00015 0.00000 -0.00032 -0.00032 2.62214 R44 2.05053 -0.00023 0.00000 -0.00064 -0.00064 2.04989 R45 2.62445 -0.00025 0.00000 -0.00053 -0.00053 2.62392 R46 2.04773 -0.00024 0.00000 -0.00067 -0.00067 2.04706 R47 2.65648 0.00052 0.00000 0.00116 0.00116 2.65764 R48 2.04966 -0.00006 0.00000 -0.00018 -0.00018 2.04948 R49 2.65456 0.00034 0.00000 0.00076 0.00076 2.65532 R50 2.04987 -0.00004 0.00000 -0.00011 -0.00011 2.04976 R51 2.70765 -0.00052 0.00000 -0.00129 -0.00129 2.70636 A1 1.55421 0.00061 0.00000 0.00193 0.00194 1.55615 A2 1.88035 -0.00018 0.00000 -0.00110 -0.00110 1.87924 A3 2.09895 -0.00016 0.00000 -0.00044 -0.00044 2.09851 A4 1.90495 0.00032 0.00000 0.00098 0.00098 1.90593 A5 2.27888 -0.00016 0.00000 -0.00045 -0.00045 2.27842 A6 1.96577 -0.00032 0.00000 -0.00057 -0.00057 1.96520 A7 1.79023 0.00082 0.00000 0.00282 0.00282 1.79305 A8 1.79080 0.00069 0.00000 0.00384 0.00384 1.79464 A9 1.87027 0.00039 0.00000 0.00346 0.00346 1.87373 A10 1.90410 -0.00013 0.00000 -0.00062 -0.00063 1.90347 A11 1.93188 -0.00023 0.00000 -0.00244 -0.00244 1.92944 A12 1.91944 -0.00012 0.00000 0.00006 0.00006 1.91950 A13 1.90703 -0.00016 0.00000 -0.00107 -0.00107 1.90596 A14 1.93022 0.00026 0.00000 0.00070 0.00070 1.93091 A15 1.94117 0.00019 0.00000 0.00251 0.00250 1.94367 A16 1.97544 0.00016 0.00000 0.00322 0.00321 1.97865 A17 1.85296 -0.00010 0.00000 -0.00204 -0.00204 1.85093 A18 1.91660 -0.00007 0.00000 0.00144 0.00142 1.91802 A19 1.90259 -0.00018 0.00000 -0.00425 -0.00425 1.89834 A20 1.87154 -0.00001 0.00000 -0.00149 -0.00149 1.87006 A21 1.95486 -0.00022 0.00000 -0.00087 -0.00087 1.95399 A22 1.89171 -0.00024 0.00000 -0.00345 -0.00345 1.88826 A23 1.87492 0.00017 0.00000 0.00172 0.00172 1.87664 A24 1.89069 0.00032 0.00000 0.00189 0.00188 1.89257 A25 1.94157 0.00009 0.00000 0.00167 0.00167 1.94323 A26 1.90925 -0.00014 0.00000 -0.00115 -0.00115 1.90811 A27 2.14895 -0.00024 0.00000 -0.00101 -0.00101 2.14794 A28 2.10690 0.00024 0.00000 0.00091 0.00091 2.10782 A29 2.02730 0.00000 0.00000 0.00009 0.00009 2.02739 A30 1.91999 0.00054 0.00000 0.00382 0.00382 1.92381 A31 1.93281 -0.00003 0.00000 -0.00034 -0.00034 1.93247 A32 1.91992 -0.00011 0.00000 -0.00095 -0.00095 1.91898 A33 1.90125 -0.00021 0.00000 -0.00080 -0.00080 1.90044 A34 1.89792 -0.00019 0.00000 -0.00090 -0.00090 1.89702 A35 1.89130 -0.00002 0.00000 -0.00091 -0.00091 1.89039 A36 1.97900 -0.00034 0.00000 -0.00107 -0.00108 1.97792 A37 2.10844 -0.00007 0.00000 -0.00051 -0.00051 2.10793 A38 2.19537 0.00041 0.00000 0.00143 0.00142 2.19679 A39 2.08094 0.00000 0.00000 0.00001 0.00000 2.08094 A40 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04024 A41 2.16199 -0.00001 0.00000 0.00001 0.00000 2.16199 A42 2.13277 0.00003 0.00000 0.00022 0.00022 2.13299 A43 2.05302 0.00038 0.00000 0.00236 0.00236 2.05538 A44 2.09736 -0.00041 0.00000 -0.00256 -0.00256 2.09481 A45 1.99731 0.00012 0.00000 0.00051 0.00051 1.99782 A46 2.07256 0.00074 0.00000 0.00295 0.00295 2.07550 A47 2.21331 -0.00086 0.00000 -0.00345 -0.00345 2.20986 A48 2.04788 -0.00016 0.00000 -0.00074 -0.00074 2.04714 A49 2.11256 -0.00003 0.00000 -0.00030 -0.00030 2.11226 A50 2.12275 0.00018 0.00000 0.00104 0.00103 2.12378 A51 2.06996 -0.00025 0.00000 -0.00111 -0.00111 2.06885 A52 2.12265 -0.00007 0.00000 -0.00069 -0.00069 2.12196 A53 2.09058 0.00033 0.00000 0.00180 0.00180 2.09238 A54 1.93194 -0.00075 0.00000 -0.00308 -0.00308 1.92885 A55 2.14314 0.00023 0.00000 0.00067 0.00067 2.14381 A56 2.20809 0.00051 0.00000 0.00242 0.00242 2.21051 A57 1.92847 -0.00007 0.00000 -0.00081 -0.00081 1.92766 A58 2.10588 -0.00006 0.00000 -0.00018 -0.00018 2.10569 A59 2.24883 0.00013 0.00000 0.00098 0.00099 2.24982 A60 2.07020 -0.00014 0.00000 -0.00054 -0.00054 2.06966 A61 2.08652 -0.00025 0.00000 -0.00099 -0.00099 2.08553 A62 2.12646 0.00039 0.00000 0.00154 0.00154 2.12800 A63 2.12836 -0.00071 0.00000 -0.00285 -0.00285 2.12551 A64 2.08484 0.00064 0.00000 0.00253 0.00253 2.08738 A65 2.06998 0.00007 0.00000 0.00032 0.00032 2.07030 A66 2.00683 -0.00109 0.00000 -0.00455 -0.00455 2.00228 A67 2.12226 0.00045 0.00000 0.00168 0.00168 2.12394 A68 2.15409 0.00064 0.00000 0.00286 0.00286 2.15695 A69 2.11130 -0.00008 0.00000 -0.00029 -0.00029 2.11101 A70 2.09860 0.00017 0.00000 0.00094 0.00094 2.09955 A71 2.07326 -0.00009 0.00000 -0.00065 -0.00065 2.07261 A72 2.10886 0.00019 0.00000 0.00091 0.00091 2.10977 A73 2.07053 0.00038 0.00000 0.00250 0.00250 2.07303 A74 2.10380 -0.00057 0.00000 -0.00341 -0.00341 2.10038 A75 2.09464 -0.00030 0.00000 -0.00128 -0.00128 2.09336 A76 2.10087 -0.00017 0.00000 -0.00139 -0.00139 2.09948 A77 2.08767 0.00048 0.00000 0.00267 0.00267 2.09034 A78 2.09664 -0.00053 0.00000 -0.00237 -0.00237 2.09428 A79 2.09945 0.00003 0.00000 -0.00030 -0.00030 2.09915 A80 2.08709 0.00050 0.00000 0.00267 0.00267 2.08976 A81 2.08494 0.00066 0.00000 0.00271 0.00271 2.08766 A82 2.09717 -0.00022 0.00000 -0.00092 -0.00092 2.09625 A83 2.10107 -0.00044 0.00000 -0.00180 -0.00180 2.09928 A84 3.14026 0.00000 0.00000 0.00022 0.00022 3.14048 A85 3.14118 -0.00001 0.00000 -0.00050 -0.00050 3.14067 D1 0.00610 -0.00001 0.00000 0.00003 0.00003 0.00613 D2 3.11992 -0.00007 0.00000 -0.00557 -0.00557 3.11435 D3 -0.00433 0.00003 0.00000 0.00126 0.00126 -0.00307 D4 3.13310 0.00001 0.00000 0.00043 0.00043 3.13352 D5 -2.77069 -0.00030 0.00000 -0.01785 -0.01785 -2.78854 D6 -0.69324 -0.00029 0.00000 -0.01616 -0.01616 -0.70940 D7 1.43453 -0.00021 0.00000 -0.01727 -0.01727 1.41726 D8 3.11496 -0.00002 0.00000 -0.00034 -0.00035 3.11461 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0.00000 -0.00185 -0.00186 -3.14124 D28 -0.00763 -0.00001 0.00000 -0.00046 -0.00046 -0.00809 D29 3.13933 -0.00000 0.00000 0.00010 0.00010 3.13943 D30 -0.89329 -0.00014 0.00000 -0.03192 -0.03192 -0.92522 D31 1.27412 0.00003 0.00000 -0.02561 -0.02561 1.24851 D32 -2.96063 0.00004 0.00000 -0.02695 -0.02695 -2.98758 D33 -2.96082 -0.00015 0.00000 -0.03322 -0.03322 -2.99404 D34 -0.79341 0.00002 0.00000 -0.02691 -0.02691 -0.82032 D35 1.25503 0.00003 0.00000 -0.02825 -0.02825 1.22678 D36 1.20062 -0.00029 0.00000 -0.03343 -0.03343 1.16719 D37 -2.91515 -0.00011 0.00000 -0.02712 -0.02712 -2.94227 D38 -0.86671 -0.00011 0.00000 -0.02846 -0.02846 -0.89517 D39 1.16368 -0.00039 0.00000 -0.03971 -0.03971 1.12396 D40 -0.92181 -0.00016 0.00000 -0.03614 -0.03614 -0.95795 D41 -3.02090 -0.00026 0.00000 -0.03696 -0.03696 -3.05786 D42 -3.07293 -0.00006 0.00000 -0.03586 -0.03586 -3.10879 D43 1.12476 0.00016 0.00000 -0.03228 -0.03228 1.09248 D44 -0.97433 0.00007 0.00000 -0.03310 -0.03310 -1.00743 D45 -0.96509 -0.00018 0.00000 -0.03671 -0.03671 -1.00180 D46 -3.05058 0.00005 0.00000 -0.03314 -0.03313 -3.08372 D47 1.13351 -0.00005 0.00000 -0.03395 -0.03395 1.09956 D48 -3.08044 -0.00006 0.00000 -0.06828 -0.06828 3.13447 D49 0.07059 -0.00004 0.00000 -0.06723 -0.06723 0.00336 D50 1.14713 -0.00029 0.00000 -0.07041 -0.07041 1.07673 D51 -1.98502 -0.00028 0.00000 -0.06936 -0.06936 -2.05438 D52 -0.96807 -0.00020 0.00000 -0.07023 -0.07023 -1.03830 D53 2.18296 -0.00019 0.00000 -0.06918 -0.06918 2.11378 D54 1.12279 0.00016 0.00000 0.00781 0.00781 1.13060 D55 -0.97986 0.00009 0.00000 0.00653 0.00653 -0.97333 D56 -3.07008 0.00020 0.00000 0.00849 0.00849 -3.06158 D57 -1.07757 -0.00013 0.00000 0.00074 0.00074 -1.07683 D58 3.10296 -0.00020 0.00000 -0.00053 -0.00053 3.10242 D59 1.01274 -0.00009 0.00000 0.00143 0.00143 1.01417 D60 -3.12317 0.00003 0.00000 0.00419 0.00419 -3.11898 D61 1.05736 -0.00004 0.00000 0.00292 0.00291 1.06028 D62 -1.03285 0.00007 0.00000 0.00488 0.00488 -1.02798 D63 1.96571 -0.00007 0.00000 0.00137 0.00136 1.96708 D64 -1.20730 -0.00015 0.00000 -0.00502 -0.00503 -1.21232 D65 -2.13671 0.00024 0.00000 0.00815 0.00816 -2.12856 D66 0.97346 0.00016 0.00000 0.00176 0.00177 0.97523 D67 -0.07181 -0.00003 0.00000 0.00300 0.00300 -0.06881 D68 3.03836 -0.00010 0.00000 -0.00339 -0.00339 3.03497 D69 0.00419 -0.00011 0.00000 -0.00453 -0.00453 -0.00034 D70 -3.13735 -0.00001 0.00000 -0.00027 -0.00027 -3.13763 D71 3.13674 -0.00012 0.00000 -0.00553 -0.00553 3.13121 D72 -0.00480 -0.00002 0.00000 -0.00127 -0.00127 -0.00607 D73 3.13683 0.00002 0.00000 0.00064 0.00064 3.13747 D74 0.00360 -0.00005 0.00000 -0.00242 -0.00243 0.00118 D75 0.00404 0.00003 0.00000 0.00162 0.00162 0.00566 D76 -3.12918 -0.00003 0.00000 -0.00144 -0.00144 -3.13062 D77 -3.13952 0.00010 0.00000 0.00445 0.00445 -3.13507 D78 0.00239 0.00008 0.00000 0.00365 0.00365 0.00604 D79 0.00202 0.00000 0.00000 0.00028 0.00028 0.00230 D80 -3.13925 -0.00001 0.00000 -0.00052 -0.00052 -3.13977 D81 -0.00065 -0.00002 0.00000 -0.00100 -0.00100 -0.00164 D82 3.14141 -0.00002 0.00000 -0.00094 -0.00094 3.14047 D83 3.13237 0.00005 0.00000 0.00216 0.00216 3.13453 D84 -0.00876 0.00005 0.00000 0.00221 0.00221 -0.00655 D85 0.00202 -0.00004 0.00000 -0.00230 -0.00230 -0.00027 D86 -3.13497 -0.00002 0.00000 -0.00137 -0.00137 -3.13634 D87 3.13779 -0.00001 0.00000 -0.00027 -0.00027 3.13752 D88 0.00080 0.00001 0.00000 0.00066 0.00066 0.00145 D89 -3.04586 -0.00000 0.00000 -0.00042 -0.00042 -3.04628 D90 0.09698 -0.00000 0.00000 -0.00043 -0.00043 0.09655 D91 0.10179 -0.00003 0.00000 -0.00252 -0.00252 0.09926 D92 -3.03856 -0.00003 0.00000 -0.00253 -0.00253 -3.04109 D93 3.14133 0.00001 0.00000 0.00038 0.00038 -3.14148 D94 0.00175 0.00001 0.00000 0.00043 0.00043 0.00218 D95 -0.00058 0.00003 0.00000 0.00118 0.00118 0.00060 D96 -3.14017 0.00003 0.00000 0.00124 0.00124 -3.13893 D97 3.14122 -0.00000 0.00000 -0.00003 -0.00003 3.14119 D98 -0.00240 -0.00000 0.00000 -0.00008 -0.00009 -0.00248 D99 -0.00083 -0.00000 0.00000 -0.00008 -0.00009 -0.00091 D100 3.13874 -0.00000 0.00000 -0.00014 -0.00014 3.13860 D101 -3.13562 -0.00001 0.00000 -0.00024 -0.00024 -3.13586 D102 0.01399 -0.00002 0.00000 -0.00101 -0.00101 0.01298 D103 0.00474 -0.00000 0.00000 -0.00024 -0.00023 0.00451 D104 -3.12884 -0.00002 0.00000 -0.00100 -0.00100 -3.12984 D105 3.13630 0.00001 0.00000 0.00043 0.00043 3.13673 D106 -0.00342 0.00001 0.00000 0.00057 0.00057 -0.00285 D107 -0.00409 0.00001 0.00000 0.00043 0.00043 -0.00367 D108 3.13937 0.00001 0.00000 0.00057 0.00057 3.13994 D109 -0.00219 -0.00000 0.00000 -0.00011 -0.00011 -0.00230 D110 -3.14010 -0.00001 0.00000 -0.00037 -0.00037 -3.14047 D111 3.13151 0.00001 0.00000 0.00065 0.00065 3.13216 D112 -0.00641 0.00001 0.00000 0.00039 0.00039 -0.00602 D113 0.00091 -0.00001 0.00000 -0.00027 -0.00027 0.00064 D114 -3.13978 0.00000 0.00000 0.00006 0.00006 -3.13972 D115 3.14059 -0.00001 0.00000 -0.00041 -0.00041 3.14018 D116 -0.00010 -0.00000 0.00000 -0.00007 -0.00007 -0.00017 D117 -0.00109 0.00001 0.00000 0.00027 0.00027 -0.00082 D118 -3.14112 -0.00000 0.00000 -0.00019 -0.00019 -3.14130 D119 3.13686 0.00001 0.00000 0.00051 0.00051 3.13737 D120 -0.00317 0.00000 0.00000 0.00006 0.00006 -0.00311 D121 0.00172 -0.00000 0.00000 -0.00008 -0.00008 0.00165 D122 -3.14144 0.00001 0.00000 0.00038 0.00038 -3.14106 D123 -3.14077 -0.00001 0.00000 -0.00041 -0.00041 -3.14118 D124 -0.00074 0.00000 0.00000 0.00004 0.00004 -0.00070 Item Value Threshold Converged? Maximum Force 0.001941 0.000002 NO RMS Force 0.000336 0.000001 NO Maximum Displacement 0.357928 0.000006 NO RMS Displacement 0.057320 0.000004 NO Predicted change in Energy=-1.250991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760283 -1.781611 2.594050 2 9 0 -3.562596 -1.234453 1.729258 3 9 0 -7.044109 -1.154779 -1.422737 4 8 0 -0.886213 0.261363 -1.271065 5 7 0 -2.093375 2.075571 0.694936 6 7 0 1.540989 -1.026545 0.258519 7 7 0 -1.724106 2.772932 -0.415852 8 7 0 -3.401352 3.841598 0.661622 9 7 0 8.634808 1.032015 -1.671924 10 6 0 -1.576098 -0.221965 -0.136103 11 6 0 -0.901056 -1.581295 0.279996 12 6 0 -1.443162 0.812744 1.018047 13 6 0 -3.060492 -0.474378 -0.471587 14 6 0 -0.827411 -2.557929 -0.908325 15 6 0 0.472091 -1.407363 0.888963 16 6 0 -3.980633 -0.962940 0.460339 17 6 0 -3.555894 -0.229707 -1.758769 18 6 0 2.657977 -0.994228 1.076288 19 6 0 -5.317673 -1.200277 0.175662 20 6 0 -4.890525 -0.451819 -2.096195 21 6 0 -3.094166 2.730778 1.317634 22 6 0 2.422613 -1.372340 2.376688 23 6 0 -5.750961 -0.933796 -1.117958 24 6 0 3.948721 -0.569558 0.503784 25 6 0 -2.541829 3.818045 -0.390441 26 6 0 5.141762 -0.621740 1.246887 27 6 0 3.999581 -0.096409 -0.819896 28 6 0 6.346014 -0.211325 0.693069 29 6 0 5.199644 0.315741 -1.383783 30 6 0 6.384595 0.262575 -0.630481 31 6 0 7.625639 0.686742 -1.205747 32 1 0 -1.543618 -2.014177 1.051894 33 1 0 -0.382199 1.008742 1.185577 34 1 0 -1.890457 0.439634 1.938258 35 1 0 -0.172881 -2.159239 -1.683942 36 1 0 -1.819888 -2.724326 -1.334123 37 1 0 -0.430474 -3.520813 -0.575757 38 1 0 -1.064014 1.220516 -1.340400 39 1 0 -2.862548 0.139568 -2.504537 40 1 0 -5.991405 -1.578305 0.934679 41 1 0 -5.263221 -0.257963 -3.095388 42 1 0 -3.553223 2.370919 2.227612 43 1 0 3.115817 -1.427978 3.202867 44 1 0 -2.508498 4.583983 -1.152735 45 1 0 5.135661 -0.992209 2.266401 46 1 0 3.082483 -0.056607 -1.395047 47 1 0 7.259772 -0.257123 1.275454 48 1 0 5.227223 0.680544 -2.404910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442356 0.000000 3 F 8.799774 4.697058 0.000000 4 O 4.671595 4.289805 6.320454 0.000000 5 N 5.160219 3.766258 6.279288 2.934919 0.000000 6 N 2.575719 5.315343 8.749112 3.144780 4.798144 7 N 5.997963 4.903130 6.689032 2.782343 1.362542 8 N 7.257683 5.189619 6.525183 4.783230 2.197900 9 N 9.387394 12.863964 15.832643 9.560566 11.035622 10 C 3.917258 2.907039 5.694270 1.413395 2.497374 11 C 2.855700 3.050320 6.388921 2.408609 3.868652 12 C 3.750951 3.031309 6.418658 2.419555 1.456678 13 C 5.070041 2.381920 4.151727 2.430631 2.966198 14 C 3.923018 4.023639 6.393808 2.843140 5.063836 15 C 1.769304 4.124887 7.867720 3.048828 4.330138 16 C 5.263006 1.363316 3.601064 3.751281 3.584596 17 C 6.323355 3.629861 3.624406 2.757934 3.670686 18 C 2.554372 6.259361 10.020049 4.432590 5.669608 19 C 6.567199 2.344168 2.353195 4.885412 4.625681 20 C 7.463135 4.124319 2.363392 4.150179 4.690646 21 C 6.070228 4.013966 6.181361 4.204097 1.348566 22 C 1.725714 6.021703 10.203028 5.188778 5.925415 23 C 7.542817 3.603606 1.346832 5.011748 5.071568 24 C 4.000552 7.639617 11.175700 5.217001 6.598498 25 C 7.153130 5.573403 6.787130 4.020765 2.101277 26 C 4.728373 8.739219 12.486252 6.592150 7.741276 27 C 4.998798 8.061008 11.110655 4.919608 6.643518 28 C 6.105728 10.015040 13.589044 7.509085 8.743751 29 C 6.319016 9.427140 12.331805 6.087143 7.784999 30 C 6.797733 10.332283 13.526517 7.298973 8.770386 31 C 8.225833 11.725265 14.786473 8.522725 10.000034 32 H 2.782138 2.267832 6.092435 3.317590 4.141944 33 H 3.327932 3.929687 7.474301 2.616810 2.075326 34 H 3.520003 2.375352 6.355986 3.367498 2.064780 35 H 4.394839 4.898503 6.949168 2.557073 5.223119 36 H 4.793385 3.826363 5.455622 3.128908 5.218323 37 H 3.806626 4.511177 7.075002 3.872468 5.974899 38 H 5.274535 4.657530 6.435086 0.977955 2.435835 39 H 6.543043 4.505887 4.508999 2.332850 3.817900 40 H 6.955583 2.578508 2.616289 5.857702 5.348170 41 H 8.424595 5.207962 2.602614 4.770331 5.464418 42 H 5.998677 3.639664 6.159697 4.878925 2.137167 43 H 2.458507 6.841796 11.166689 6.235879 6.760197 44 H 8.077383 6.578085 7.319703 4.618534 3.142983 45 H 4.458076 8.718192 12.727253 7.095638 8.008730 46 H 4.927590 7.436778 10.186001 3.983343 5.975259 47 H 6.804859 10.875879 14.583793 8.550477 9.657113 48 H 7.141803 9.900478 12.446632 6.231807 8.071326 6 7 8 9 10 6 N 0.000000 7 N 5.054864 0.000000 8 N 6.948960 2.261891 0.000000 9 N 7.634563 10.579018 12.578090 0.000000 10 C 3.243348 3.011574 4.525534 10.401626 0.000000 11 C 2.504355 4.485634 5.983718 10.078298 1.573721 12 C 3.586785 2.444859 3.624293 10.433097 1.555750 13 C 4.691649 3.511987 4.475265 11.852851 1.542623 14 C 3.052209 5.428137 7.074168 10.149106 2.571689 15 C 1.298084 4.899050 6.527391 8.895991 2.578955 16 C 5.525675 4.451557 4.843518 12.948966 2.585841 17 C 5.539189 3.764932 4.738955 12.256129 2.559823 18 C 1.384721 5.968303 7.763545 6.883374 4.471429 19 C 6.861362 5.389805 5.415621 14.250208 3.879907 20 C 6.873089 4.821699 5.315696 13.613097 3.857489 21 C 6.060022 2.209935 1.326135 12.222606 3.624441 22 C 2.320231 6.494370 8.002823 7.795097 4.860779 23 C 7.421308 5.518001 5.611769 14.530025 4.347438 24 C 2.462959 6.648228 8.573609 5.409081 5.572603 25 C 6.368721 1.327244 1.358739 11.589710 4.161610 26 C 3.755837 7.837643 9.656538 4.843112 6.870381 27 C 2.841269 6.415370 8.513320 4.846093 5.618856 28 C 4.893024 8.675387 10.556435 3.518191 7.965394 29 C 4.229024 7.410330 9.518008 3.520856 6.910609 30 C 5.090450 8.491113 10.499700 2.596170 7.990734 31 C 6.488636 9.612173 11.620444 1.164026 9.308161 32 H 3.334615 5.010317 6.155777 10.968082 2.150446 33 H 2.949658 2.734531 4.173114 9.458978 2.164919 34 H 4.092191 3.318702 3.935220 11.142959 2.199888 35 H 2.827278 5.323595 7.206576 9.368011 2.849185 36 H 4.088333 5.574249 7.042399 11.114175 2.785049 37 H 3.286953 6.427308 8.035068 10.203390 3.519680 38 H 3.793662 1.923669 4.042438 9.706317 1.947643 39 H 5.327798 3.548699 4.901010 11.561960 2.719400 40 H 7.582782 6.242358 6.013176 15.084239 4.741431 41 H 7.624741 5.375088 5.864136 14.030164 4.727953 42 H 6.432036 3.239627 2.153668 12.866513 4.027309 43 H 3.363096 7.359866 8.757845 7.763660 5.883643 44 H 7.061729 2.106697 2.154116 11.707233 5.000005 45 H 4.117577 8.272073 9.940906 5.643750 7.170287 46 H 2.459932 5.662898 7.840026 5.664810 4.828526 47 H 5.859236 9.630774 11.438350 3.498519 8.947979 48 H 4.857606 7.526979 9.687527 3.503204 7.228221 11 12 13 14 15 11 C 0.000000 12 C 2.563205 0.000000 13 C 2.540336 2.547832 0.000000 14 C 1.539917 3.930839 3.085219 0.000000 15 C 1.512160 2.934916 3.898808 2.498550 0.000000 16 C 3.146216 3.146879 1.397797 3.789464 4.495329 17 C 3.609919 3.641572 1.400758 3.686258 4.962058 18 C 3.693975 4.481951 5.947020 4.304855 2.232458 19 C 4.434249 4.446763 2.457789 4.814635 5.837213 20 C 4.778897 4.814762 2.447219 4.728174 6.211432 21 C 4.947767 2.548415 3.670895 6.169562 5.479613 22 C 3.935297 4.643783 6.243673 4.770701 2.453383 23 C 5.088723 5.115667 2.804903 5.188747 6.555789 24 C 4.959237 5.589958 7.077392 5.362751 3.596837 25 C 5.682824 3.496103 4.324406 6.622724 6.166480 26 C 6.194456 6.743244 8.381637 6.635118 4.748804 27 C 5.237451 5.816189 7.078758 5.419110 4.133036 28 C 7.386980 7.862925 9.481982 7.715506 5.997653 29 C 6.601928 7.081149 8.347828 6.693984 5.521251 30 C 7.570307 8.018361 9.475126 7.748901 6.328910 31 C 8.947400 9.338324 10.774070 9.059272 7.742502 32 H 1.093663 2.828908 2.644407 2.156636 2.111363 33 H 2.792416 1.091845 3.481249 4.159782 2.579798 34 H 2.795157 1.089069 2.830504 4.268312 3.177114 35 H 2.172858 4.212724 3.556242 1.090387 2.757017 36 H 2.180860 4.264445 2.710228 1.092705 3.453936 37 H 2.171518 4.727099 4.025992 1.093301 2.725197 38 H 3.240738 2.423283 2.759244 3.810422 3.772986 39 H 3.816076 3.856996 2.132837 3.737133 5.002864 40 H 5.132277 5.139122 3.433146 5.569844 6.465918 41 H 5.672116 5.714859 3.432664 5.454310 7.077427 42 H 5.142683 2.888479 3.952742 6.446526 5.680717 43 H 4.970106 5.529789 7.249673 5.807558 3.513384 44 H 6.530486 4.479897 5.133778 7.341165 6.996332 45 H 6.382381 6.935212 8.656885 6.934594 4.880428 46 H 4.582470 5.201948 6.226030 4.666988 3.722282 47 H 8.327274 8.772225 10.469346 8.687066 6.895291 48 H 7.062609 7.498543 8.588236 7.027522 6.149815 16 17 18 19 20 16 C 0.000000 17 C 2.375389 0.000000 18 C 6.667197 6.872717 0.000000 19 C 1.387461 2.790680 8.028984 0.000000 20 C 2.761343 1.394428 8.206019 2.429811 0.000000 21 C 3.894140 4.294405 6.857192 4.658463 5.001006 22 C 6.696385 7.358679 1.374556 8.048985 8.621835 23 C 2.371904 2.392634 8.690719 1.390037 1.389100 24 C 7.939224 7.845628 1.474491 9.293628 9.214446 25 C 5.064760 4.391462 7.235140 5.762754 5.163110 26 C 9.162596 9.210694 2.517348 10.530053 10.576004 27 C 8.128573 7.614753 2.490280 9.435088 8.988284 28 C 10.356579 10.200962 3.789645 11.716968 11.580053 29 C 9.450571 8.780522 3.772007 10.739839 10.144367 30 C 10.494271 10.016422 4.287225 11.820867 11.392410 31 C 11.840728 11.232649 5.719354 13.152888 12.599348 32 H 2.719206 3.890169 4.323690 3.959004 4.853166 33 H 4.166801 4.502807 3.642322 5.500782 5.764397 34 H 2.918954 4.109708 4.846361 4.188300 5.106065 35 H 4.530789 3.895314 4.121878 5.553974 5.034024 36 H 3.315327 3.068740 5.371648 4.103252 3.895363 37 H 4.496647 4.690325 4.318729 5.462072 5.623389 38 H 4.064087 2.913356 4.959707 5.123700 4.243833 39 H 3.355014 1.083172 6.677125 3.873795 2.151551 40 H 2.155662 3.873641 8.670237 1.083017 3.415714 41 H 3.845155 2.168482 8.982781 3.404510 1.083914 42 H 3.797439 4.759673 7.157428 4.480761 5.333998 43 H 7.622160 8.400322 2.218129 8.963235 9.650620 44 H 5.961337 4.963459 7.923222 6.566108 5.650087 45 H 9.293521 9.608670 2.748689 10.662396 10.947542 46 H 7.358770 6.650587 2.677094 8.621933 8.013530 47 H 11.292001 11.233249 4.664708 12.660616 12.610933 48 H 9.782397 8.853767 4.639464 11.017789 10.185596 21 22 23 24 25 21 C 0.000000 22 C 6.956438 0.000000 23 C 5.140016 8.900123 0.000000 24 C 7.820283 2.545826 9.841064 0.000000 25 C 2.098748 7.696933 5.779947 7.885298 0.000000 26 C 8.892407 3.038687 11.150842 1.406511 9.023863 27 C 7.929898 3.785892 9.790971 1.406622 7.635275 28 C 9.907727 4.424432 12.253105 2.431291 9.818532 29 C 9.050820 4.970177 11.024869 2.431352 8.554722 30 C 9.986696 5.235772 12.204124 2.812914 9.611453 31 C 11.200882 6.644181 13.474690 4.245058 10.669920 32 H 4.998942 4.230606 4.855638 5.705535 6.090285 33 H 3.215216 3.867205 6.156568 4.659693 3.878146 34 H 2.661471 4.698729 5.111776 6.096900 4.154609 35 H 6.438605 4.883085 5.739078 4.929587 6.558428 36 H 6.197884 5.796275 4.325050 6.426335 6.649387 37 H 7.054259 4.633894 5.940894 5.390053 7.638782 38 H 3.669816 5.718061 5.163139 5.633195 3.135843 39 H 4.623527 7.351541 3.378999 7.479722 4.254815 40 H 5.206615 8.539175 2.164838 10.000467 6.540344 41 H 5.754315 9.500395 2.145895 9.894999 5.597906 42 H 1.080876 7.053002 5.190763 8.239973 3.157735 43 H 7.707999 1.079907 9.875905 2.952231 8.511262 44 H 3.143262 8.500028 6.400051 8.426073 1.081140 45 H 9.082448 2.741768 11.400695 2.166629 9.441462 46 H 7.299257 4.048773 8.881214 2.149196 6.903263 47 H 10.776519 5.084735 13.246338 3.414110 10.744932 48 H 9.343784 5.911332 11.170624 3.414355 8.617433 26 27 28 29 30 26 C 0.000000 27 C 2.419120 0.000000 28 C 1.387579 2.794283 0.000000 29 C 2.793322 1.388520 2.430078 0.000000 30 C 2.418916 2.419306 1.406362 1.405134 0.000000 31 C 3.727893 3.729679 2.459567 2.460649 1.432145 32 H 6.831633 6.156987 8.100945 7.538741 8.418465 33 H 5.759894 4.944015 6.855653 6.183756 7.045874 34 H 7.145392 6.525896 8.355460 7.830763 8.666387 35 H 6.260918 4.734055 7.206978 5.922807 7.069332 36 H 7.716674 6.405982 8.781039 7.649726 8.759580 37 H 6.540373 5.604600 7.647446 6.860779 7.795011 38 H 6.971343 5.257872 7.816245 6.328816 7.543436 39 H 8.872528 7.069832 9.754252 8.141626 9.435936 40 H 11.178547 10.251554 12.415269 11.584569 12.609677 41 H 11.280575 9.539574 12.211835 10.617451 11.917145 42 H 9.247735 8.509987 10.344936 9.689098 10.553390 43 H 2.929221 4.328595 4.267728 5.331065 5.313891 44 H 9.559510 8.023213 10.237400 8.814008 9.901234 45 H 1.084755 3.408572 2.133098 3.877973 3.395032 46 H 3.397031 1.083260 3.877473 2.149684 3.404465 47 H 2.149355 3.878809 1.084538 3.412307 2.160696 48 H 3.877998 2.150123 3.412418 1.084685 2.159354 31 32 33 34 35 31 C 0.000000 32 H 9.821771 0.000000 33 H 8.363467 3.241112 0.000000 34 H 10.025065 2.631944 1.779117 0.000000 35 H 8.315359 3.063456 4.279493 4.777504 0.000000 36 H 10.043399 2.504738 4.727752 4.552373 1.776044 37 H 9.110509 2.481589 4.860196 4.912939 1.774349 38 H 8.707073 4.051708 2.624934 3.470213 3.512105 39 H 10.582454 4.361926 4.530401 4.557787 3.632106 40 H 13.969100 4.470630 6.182148 4.679425 6.407018 41 H 13.060855 5.841206 6.614800 6.099161 5.614142 42 H 11.814879 4.964866 3.605101 2.564834 6.873812 43 H 6.651798 5.165331 4.716267 5.490901 5.935586 44 H 10.857810 7.023326 4.771918 5.206903 7.156000 45 H 4.590717 6.865291 5.968146 7.178036 6.719210 46 H 4.607458 5.587523 4.449563 6.007272 3.886118 47 H 2.679757 8.979804 7.746626 9.200624 8.223162 48 H 2.681498 8.065687 6.668203 8.341614 6.143719 36 37 38 39 40 36 H 0.000000 37 H 1.771999 0.000000 38 H 4.016612 4.844199 0.000000 39 H 3.264797 4.799330 2.399664 0.000000 40 H 4.884913 6.081012 6.106436 4.956716 0.000000 41 H 4.587106 6.352178 4.785313 2.504070 4.302905 42 H 6.453830 7.233460 4.500033 5.277233 4.817963 43 H 6.828322 5.588751 6.717647 8.412640 9.386627 44 H 7.342920 8.386824 3.665332 4.658922 7.379819 45 H 8.021451 6.741926 7.506074 9.381584 11.221791 46 H 5.581548 5.001283 4.339063 6.050855 9.490976 47 H 9.764077 8.556783 8.849380 10.812357 13.321236 48 H 7.899462 7.280573 6.403469 8.108451 11.921110 41 42 43 44 45 41 H 0.000000 42 H 6.178142 0.000000 43 H 10.547285 7.736849 0.000000 44 H 5.899733 4.173230 9.313853 0.000000 45 H 11.722826 9.317127 2.268619 10.060695 0.000000 46 H 8.519535 7.940349 4.798185 7.269998 4.300825 47 H 13.263846 11.168441 4.717858 11.169221 2.456456 48 H 10.554950 10.070445 6.352249 8.754779 4.962624 46 47 48 46 H 0.000000 47 H 4.962008 0.000000 48 H 2.482564 4.307616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2667110 0.0625520 0.0590602 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0359287041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.007608 -0.009710 -0.007487 Rot= 1.000000 0.000578 0.000138 -0.000594 Ang= 0.10 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3353 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2263 2130. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43527428 A.U. after 11 cycles NFock= 11 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 0.000042480 -0.000000969 -0.000135872 2 9 -0.000408302 0.001003677 0.000063586 3 9 -0.000471363 -0.000090298 -0.000111874 4 8 0.000139016 -0.001543867 0.000093066 5 7 -0.000391208 0.000313106 0.000157340 6 7 0.000479871 0.000283232 -0.000236341 7 7 -0.000301130 0.000179632 -0.000308148 8 7 -0.000488900 0.000884993 0.000065782 9 7 0.000076407 0.000013936 -0.000042481 10 6 0.000102870 -0.000795246 -0.000405959 11 6 -0.000022600 0.000192128 0.000305069 12 6 0.000391803 -0.000447325 -0.000501788 13 6 -0.000040988 0.000041234 -0.000121120 14 6 0.000113759 0.000289371 0.000040074 15 6 -0.000186059 -0.000007821 0.000105303 16 6 0.000083111 -0.000028781 0.000471691 17 6 0.000121482 0.000379530 0.000454269 18 6 -0.000149177 -0.000144161 -0.000271320 19 6 -0.000264602 -0.000022566 -0.000112941 20 6 -0.000329738 0.000039621 -0.000077341 21 6 0.000450137 -0.000108757 -0.000784567 22 6 -0.000126591 0.000000701 0.000147915 23 6 0.000747180 0.000157513 0.000191573 24 6 -0.000197570 0.000041195 -0.000164916 25 6 -0.000332148 -0.000549774 0.001060005 26 6 -0.000041735 -0.000010129 0.000025165 27 6 -0.000094461 -0.000195496 0.000442713 28 6 0.000133166 0.000068212 -0.000130017 29 6 0.000160841 0.000079684 -0.000132532 30 6 -0.000035723 -0.000051002 0.000118686 31 6 -0.000032777 0.000013755 0.000011310 32 1 0.000621586 0.000010413 -0.000490969 33 1 -0.000001283 0.000016367 0.000257237 34 1 -0.000471884 -0.000320607 0.000317516 35 1 0.000038801 -0.000035181 -0.000201864 36 1 0.000054558 -0.000010135 -0.000029533 37 1 0.000058763 -0.000004456 -0.000020962 38 1 0.000867986 0.000738894 0.000199284 39 1 -0.000210140 -0.000415918 -0.000246562 40 1 0.000034841 -0.000041013 -0.000014961 41 1 0.000065503 0.000002868 0.000027136 42 1 -0.000006024 0.000118458 -0.000044116 43 1 -0.000092126 0.000013291 0.000017205 44 1 -0.000025355 -0.000073597 0.000079178 45 1 0.000022552 0.000021304 -0.000049129 46 1 -0.000042472 0.000020156 -0.000055719 47 1 -0.000030450 -0.000000517 -0.000021347 48 1 -0.000011909 -0.000025653 0.000061276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543867 RMS 0.000319061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979368 RMS 0.000407521 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.54D-04 DEPred=-1.25D-04 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.22D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00697 Eigenvalues --- 0.00952 0.01105 0.01142 0.01329 0.01567 Eigenvalues --- 0.01575 0.01654 0.01655 0.01674 0.01734 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02138 Eigenvalues --- 0.02163 0.02170 0.02176 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02304 0.02418 Eigenvalues --- 0.02450 0.02476 0.02505 0.03617 0.04565 Eigenvalues --- 0.04791 0.04987 0.05407 0.05518 0.05606 Eigenvalues --- 0.05732 0.06346 0.06893 0.09307 0.12701 Eigenvalues --- 0.14901 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 0.16935 Eigenvalues --- 0.16967 0.18276 0.18581 0.21487 0.22044 Eigenvalues --- 0.22362 0.22671 0.23231 0.23566 0.23681 Eigenvalues --- 0.23916 0.24035 0.24564 0.24652 0.24989 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25720 0.26400 0.27196 0.28205 Eigenvalues --- 0.28341 0.28547 0.31181 0.32080 0.34302 Eigenvalues --- 0.34418 0.34490 0.34577 0.34774 0.34960 Eigenvalues --- 0.35234 0.35365 0.35427 0.35439 0.35533 Eigenvalues --- 0.35549 0.35602 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37525 0.40480 0.41089 0.41843 Eigenvalues --- 0.42289 0.42584 0.43103 0.44536 0.44735 Eigenvalues --- 0.46036 0.46106 0.46464 0.46676 0.46712 Eigenvalues --- 0.47091 0.47557 0.47624 0.48108 0.50217 Eigenvalues --- 0.51804 0.51934 0.53608 0.54819 0.56618 Eigenvalues --- 0.59916 0.64746 1.25231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.02792587D-04. DidBck=T Rises=T En-DIIS coefs: 0.40617 0.59383 Iteration 1 RMS(Cart)= 0.04844358 RMS(Int)= 0.00082299 Iteration 2 RMS(Cart)= 0.00139944 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34350 -0.00017 0.00094 -0.00181 -0.00087 3.34263 R2 3.26113 -0.00018 0.00094 -0.00182 -0.00088 3.26025 R3 2.57629 -0.00027 0.00077 -0.00149 -0.00073 2.57557 R4 2.54514 0.00049 -0.00146 0.00282 0.00136 2.54650 R5 2.67093 -0.00002 -0.00186 0.00325 0.00139 2.67232 R6 1.84807 0.00055 -0.00004 0.00039 0.00035 1.84841 R7 2.57483 -0.00020 -0.00095 0.00156 0.00061 2.57544 R8 2.75272 0.00111 -0.00044 0.00163 0.00120 2.75392 R9 2.54842 0.00010 0.00135 -0.00231 -0.00096 2.54746 R10 2.45302 0.00033 -0.00115 0.00216 0.00101 2.45403 R11 2.61674 -0.00023 -0.00110 0.00179 0.00069 2.61743 R12 2.50813 0.00026 0.00052 -0.00078 -0.00026 2.50786 R13 2.50603 -0.00005 -0.00196 0.00341 0.00144 2.50748 R14 2.56764 -0.00050 -0.00097 0.00142 0.00045 2.56809 R15 2.19969 0.00009 -0.00033 0.00059 0.00027 2.19996 R16 2.97390 -0.00035 -0.00086 0.00110 0.00025 2.97415 R17 2.93994 0.00012 -0.00051 0.00102 0.00051 2.94045 R18 2.91514 0.00037 -0.00011 0.00058 0.00046 2.91560 R19 2.91002 0.00002 -0.00034 0.00063 0.00028 2.91030 R20 2.85757 -0.00022 -0.00074 0.00109 0.00035 2.85792 R21 2.06672 -0.00072 0.00058 -0.00163 -0.00105 2.06567 R22 2.06329 0.00004 0.00022 -0.00035 -0.00013 2.06316 R23 2.05804 0.00057 0.00050 -0.00040 0.00010 2.05814 R24 2.64145 0.00035 -0.00026 0.00068 0.00043 2.64188 R25 2.64705 0.00001 -0.00041 0.00073 0.00032 2.64737 R26 2.06053 0.00015 -0.00006 0.00024 0.00018 2.06071 R27 2.06491 -0.00004 0.00011 -0.00022 -0.00011 2.06480 R28 2.06604 0.00002 0.00017 -0.00027 -0.00011 2.06593 R29 2.62192 0.00011 0.00001 0.00006 0.00007 2.62199 R30 2.63509 0.00012 -0.00011 0.00027 0.00016 2.63524 R31 2.04690 -0.00011 0.00012 -0.00030 -0.00018 2.04672 R32 2.59753 0.00017 0.00019 -0.00023 -0.00004 2.59749 R33 2.78638 -0.00012 -0.00023 0.00031 0.00008 2.78646 R34 2.62679 -0.00019 0.00004 -0.00019 -0.00015 2.62664 R35 2.04661 -0.00002 -0.00009 0.00014 0.00005 2.04666 R36 2.62502 -0.00018 -0.00000 -0.00012 -0.00012 2.62490 R37 2.04830 -0.00005 -0.00007 0.00008 0.00001 2.04831 R38 2.04256 -0.00008 0.00016 -0.00034 -0.00018 2.04238 R39 2.04073 -0.00005 -0.00012 0.00018 0.00005 2.04078 R40 2.65792 0.00007 -0.00074 0.00133 0.00060 2.65852 R41 2.65813 -0.00031 -0.00092 0.00141 0.00049 2.65862 R42 2.04306 -0.00011 -0.00019 0.00025 0.00006 2.04312 R43 2.62214 0.00013 0.00019 -0.00024 -0.00006 2.62209 R44 2.04989 -0.00005 0.00038 -0.00071 -0.00033 2.04956 R45 2.62392 0.00017 0.00031 -0.00044 -0.00013 2.62379 R46 2.04706 0.00007 0.00040 -0.00064 -0.00024 2.04682 R47 2.65764 -0.00013 -0.00069 0.00113 0.00044 2.65808 R48 2.04948 -0.00004 0.00011 -0.00022 -0.00011 2.04937 R49 2.65532 -0.00003 -0.00045 0.00076 0.00032 2.65563 R50 2.04976 -0.00007 0.00006 -0.00017 -0.00010 2.04965 R51 2.70636 0.00006 0.00076 -0.00130 -0.00053 2.70583 A1 1.55615 -0.00004 -0.00115 0.00196 0.00081 1.55696 A2 1.87924 0.00068 0.00066 0.00009 0.00075 1.87999 A3 2.09851 0.00141 0.00026 0.00119 0.00145 2.09996 A4 1.90593 -0.00046 -0.00058 0.00047 -0.00011 1.90582 A5 2.27842 -0.00094 0.00027 -0.00159 -0.00132 2.27710 A6 1.96520 -0.00022 0.00034 -0.00083 -0.00050 1.96470 A7 1.79305 -0.00024 -0.00168 0.00265 0.00097 1.79403 A8 1.79464 -0.00087 -0.00228 0.00284 0.00056 1.79519 A9 1.87373 -0.00177 -0.00206 0.00014 -0.00192 1.87182 A10 1.90347 0.00123 0.00037 0.00149 0.00186 1.90534 A11 1.92944 0.00069 0.00145 -0.00031 0.00115 1.93058 A12 1.91950 0.00028 -0.00004 -0.00020 -0.00023 1.91927 A13 1.90596 0.00155 0.00064 0.00159 0.00223 1.90819 A14 1.93091 -0.00198 -0.00041 -0.00264 -0.00305 1.92786 A15 1.94367 -0.00015 -0.00148 0.00200 0.00052 1.94419 A16 1.97865 -0.00015 -0.00190 0.00254 0.00064 1.97929 A17 1.85093 0.00030 0.00121 -0.00056 0.00065 1.85158 A18 1.91802 0.00005 -0.00084 0.00086 0.00002 1.91804 A19 1.89834 0.00002 0.00252 -0.00390 -0.00138 1.89696 A20 1.87006 -0.00005 0.00088 -0.00147 -0.00059 1.86947 A21 1.95399 0.00131 0.00051 0.00094 0.00145 1.95544 A22 1.88826 0.00010 0.00205 -0.00110 0.00094 1.88920 A23 1.87664 -0.00089 -0.00102 -0.00142 -0.00244 1.87420 A24 1.89257 -0.00014 -0.00112 0.00343 0.00231 1.89488 A25 1.94323 -0.00056 -0.00099 -0.00060 -0.00158 1.94165 A26 1.90811 0.00019 0.00068 -0.00137 -0.00068 1.90742 A27 2.14794 -0.00025 0.00060 -0.00134 -0.00075 2.14718 A28 2.10782 0.00046 -0.00054 0.00149 0.00094 2.10876 A29 2.02739 -0.00020 -0.00005 -0.00009 -0.00015 2.02724 A30 1.92381 0.00018 -0.00227 0.00429 0.00202 1.92583 A31 1.93247 0.00003 0.00020 -0.00029 -0.00008 1.93239 A32 1.91898 -0.00002 0.00056 -0.00101 -0.00045 1.91852 A33 1.90044 -0.00011 0.00048 -0.00104 -0.00057 1.89988 A34 1.89702 -0.00008 0.00054 -0.00109 -0.00056 1.89646 A35 1.89039 -0.00001 0.00054 -0.00096 -0.00042 1.88997 A36 1.97792 0.00015 0.00064 -0.00093 -0.00029 1.97763 A37 2.10793 -0.00023 0.00030 -0.00082 -0.00051 2.10742 A38 2.19679 0.00009 -0.00084 0.00157 0.00073 2.19751 A39 2.08094 0.00012 -0.00000 0.00013 0.00013 2.08107 A40 2.04024 -0.00014 0.00001 -0.00019 -0.00019 2.04006 A41 2.16199 0.00003 -0.00000 0.00007 0.00007 2.16206 A42 2.13299 0.00008 -0.00013 0.00033 0.00020 2.13319 A43 2.05538 0.00028 -0.00140 0.00298 0.00158 2.05696 A44 2.09481 -0.00036 0.00152 -0.00331 -0.00179 2.09301 A45 1.99782 0.00009 -0.00030 0.00063 0.00032 1.99814 A46 2.07550 -0.00018 -0.00175 0.00286 0.00111 2.07661 A47 2.20986 0.00009 0.00205 -0.00348 -0.00143 2.20842 A48 2.04714 -0.00001 0.00044 -0.00080 -0.00036 2.04679 A49 2.11226 -0.00001 0.00018 -0.00033 -0.00015 2.11211 A50 2.12378 0.00002 -0.00061 0.00112 0.00051 2.12429 A51 2.06885 0.00001 0.00066 -0.00117 -0.00051 2.06834 A52 2.12196 -0.00006 0.00041 -0.00081 -0.00040 2.12156 A53 2.09238 0.00005 -0.00107 0.00198 0.00091 2.09329 A54 1.92885 0.00082 0.00183 -0.00217 -0.00034 1.92852 A55 2.14381 -0.00031 -0.00040 0.00036 -0.00004 2.14377 A56 2.21051 -0.00051 -0.00143 0.00180 0.00037 2.21088 A57 1.92766 0.00003 0.00048 -0.00083 -0.00035 1.92731 A58 2.10569 -0.00009 0.00011 -0.00033 -0.00023 2.10547 A59 2.24982 0.00006 -0.00059 0.00116 0.00057 2.25039 A60 2.06966 -0.00005 0.00032 -0.00060 -0.00028 2.06938 A61 2.08553 -0.00004 0.00059 -0.00107 -0.00048 2.08505 A62 2.12800 0.00009 -0.00091 0.00167 0.00076 2.12876 A63 2.12551 0.00020 0.00169 -0.00273 -0.00104 2.12448 A64 2.08738 -0.00013 -0.00150 0.00248 0.00098 2.08836 A65 2.07030 -0.00007 -0.00019 0.00025 0.00006 2.07035 A66 2.00228 0.00075 0.00270 -0.00379 -0.00109 2.00119 A67 2.12394 -0.00036 -0.00100 0.00131 0.00031 2.12425 A68 2.15695 -0.00039 -0.00170 0.00248 0.00078 2.15773 A69 2.11101 0.00004 0.00017 -0.00026 -0.00008 2.11092 A70 2.09955 0.00001 -0.00056 0.00100 0.00044 2.09999 A71 2.07261 -0.00004 0.00038 -0.00074 -0.00035 2.07226 A72 2.10977 0.00007 -0.00054 0.00102 0.00048 2.11025 A73 2.07303 -0.00000 -0.00149 0.00262 0.00113 2.07416 A74 2.10038 -0.00006 0.00203 -0.00364 -0.00161 2.09877 A75 2.09336 -0.00000 0.00076 -0.00133 -0.00057 2.09279 A76 2.09948 0.00000 0.00082 -0.00144 -0.00062 2.09886 A77 2.09034 0.00000 -0.00159 0.00277 0.00119 2.09153 A78 2.09428 0.00001 0.00141 -0.00246 -0.00105 2.09323 A79 2.09915 -0.00002 0.00018 -0.00034 -0.00016 2.09900 A80 2.08976 0.00001 -0.00159 0.00279 0.00121 2.09096 A81 2.08766 -0.00005 -0.00161 0.00277 0.00116 2.08882 A82 2.09625 0.00004 0.00055 -0.00091 -0.00036 2.09589 A83 2.09928 0.00000 0.00107 -0.00186 -0.00080 2.09848 A84 3.14048 0.00001 -0.00013 0.00033 0.00020 3.14068 A85 3.14067 0.00003 0.00030 -0.00005 0.00025 3.14093 D1 0.00613 0.00002 -0.00002 0.00035 0.00034 0.00646 D2 3.11435 0.00002 0.00331 -0.00518 -0.00188 3.11247 D3 -0.00307 -0.00004 -0.00075 0.00056 -0.00018 -0.00326 D4 3.13352 -0.00002 -0.00025 0.00004 -0.00021 3.13331 D5 -2.78854 0.00095 0.01060 -0.00671 0.00389 -2.78465 D6 -0.70940 0.00096 0.00959 -0.00605 0.00355 -0.70585 D7 1.41726 -0.00025 0.01025 -0.00855 0.00170 1.41897 D8 3.11461 0.00005 0.00021 0.00046 0.00067 3.11528 D9 -0.00216 0.00009 0.00193 -0.00207 -0.00013 -0.00229 D10 -1.00510 -0.00028 0.00047 -0.00063 -0.00015 -1.00525 D11 1.07936 0.00041 0.00073 0.00346 0.00419 1.08355 D12 3.13838 0.00020 0.00208 0.00049 0.00257 3.14095 D13 2.10564 -0.00032 -0.00169 0.00256 0.00087 2.10652 D14 -2.09309 0.00037 -0.00143 0.00664 0.00522 -2.08787 D15 -0.03407 0.00017 -0.00008 0.00368 0.00360 -0.03047 D16 -0.00274 -0.00012 -0.00193 0.00177 -0.00017 -0.00291 D17 -3.13873 0.00000 -0.00202 0.00336 0.00134 -3.13739 D18 -3.11611 -0.00011 0.00003 -0.00116 -0.00113 -3.11724 D19 0.03109 0.00001 -0.00006 0.00043 0.00037 0.03146 D20 -0.00738 0.00002 0.00078 -0.00117 -0.00039 -0.00777 D21 -3.11360 0.00002 -0.00277 0.00476 0.00199 -3.11161 D22 0.00504 -0.00005 -0.00141 0.00166 0.00025 0.00529 D23 -3.13307 -0.00001 -0.00032 0.00045 0.00013 -3.13294 D24 0.00647 -0.00004 -0.00137 0.00177 0.00039 0.00686 D25 -3.14093 -0.00002 -0.00105 0.00154 0.00049 -3.14044 D26 0.00623 0.00009 0.00100 -0.00062 0.00038 0.00661 D27 -3.14124 -0.00004 0.00110 -0.00230 -0.00119 3.14075 D28 -0.00809 -0.00003 0.00027 -0.00076 -0.00049 -0.00858 D29 3.13943 -0.00004 -0.00006 -0.00053 -0.00059 3.13884 D30 -0.92522 0.00014 0.01896 -0.02251 -0.00355 -0.92877 D31 1.24851 -0.00003 0.01521 -0.01782 -0.00261 1.24590 D32 -2.98758 0.00002 0.01600 -0.01857 -0.00257 -2.99014 D33 -2.99404 -0.00047 0.01973 -0.02427 -0.00454 -2.99858 D34 -0.82032 -0.00064 0.01598 -0.01958 -0.00360 -0.82392 D35 1.22678 -0.00059 0.01678 -0.02033 -0.00355 1.22323 D36 1.16719 0.00081 0.01985 -0.02190 -0.00205 1.16514 D37 -2.94227 0.00064 0.01610 -0.01721 -0.00111 -2.94337 D38 -0.89517 0.00069 0.01690 -0.01796 -0.00106 -0.89623 D39 1.12396 0.00140 0.02358 0.00554 0.02913 1.15309 D40 -0.95795 0.00056 0.02146 0.00411 0.02557 -0.93238 D41 -3.05786 0.00077 0.02195 0.00396 0.02590 -3.03196 D42 -3.10879 0.00015 0.02129 0.00648 0.02777 -3.08102 D43 1.09248 -0.00069 0.01917 0.00505 0.02422 1.11670 D44 -1.00743 -0.00048 0.01966 0.00489 0.02455 -0.98288 D45 -1.00180 0.00099 0.02180 0.00663 0.02843 -0.97337 D46 -3.08372 0.00016 0.01968 0.00520 0.02488 -3.05884 D47 1.09956 0.00036 0.02016 0.00505 0.02521 1.12477 D48 3.13447 0.00054 0.04055 0.03100 0.07155 -3.07717 D49 0.00336 0.00018 0.03992 0.02415 0.06408 0.06744 D50 1.07673 0.00135 0.04181 0.03004 0.07185 1.14858 D51 -2.05438 0.00098 0.04119 0.02319 0.06438 -1.99000 D52 -1.03830 0.00124 0.04170 0.03092 0.07263 -0.96567 D53 2.11378 0.00088 0.04108 0.02408 0.06516 2.17894 D54 1.13060 -0.00020 -0.00464 0.00468 0.00004 1.13064 D55 -0.97333 -0.00020 -0.00388 0.00336 -0.00052 -0.97386 D56 -3.06158 -0.00020 -0.00504 0.00538 0.00034 -3.06124 D57 -1.07683 0.00007 -0.00044 -0.00076 -0.00120 -1.07803 D58 3.10242 0.00007 0.00032 -0.00208 -0.00176 3.10066 D59 1.01417 0.00007 -0.00085 -0.00005 -0.00090 1.01327 D60 -3.11898 0.00008 -0.00249 0.00278 0.00030 -3.11868 D61 1.06028 0.00008 -0.00173 0.00146 -0.00027 1.06001 D62 -1.02798 0.00008 -0.00290 0.00349 0.00059 -1.02738 D63 1.96708 0.00016 -0.00081 0.00186 0.00105 1.96813 D64 -1.21232 0.00017 0.00298 -0.00447 -0.00149 -1.21381 D65 -2.12856 -0.00011 -0.00484 0.00709 0.00224 -2.12631 D66 0.97523 -0.00011 -0.00105 0.00075 -0.00030 0.97493 D67 -0.06881 -0.00009 -0.00178 0.00205 0.00027 -0.06854 D68 3.03497 -0.00008 0.00201 -0.00428 -0.00227 3.03270 D69 -0.00034 0.00044 0.00269 -0.00053 0.00217 0.00183 D70 -3.13763 -0.00015 0.00016 -0.00386 -0.00369 -3.14132 D71 3.13121 0.00080 0.00328 0.00604 0.00932 3.14053 D72 -0.00607 0.00020 0.00075 0.00271 0.00346 -0.00261 D73 3.13747 0.00011 -0.00038 0.00365 0.00328 3.14074 D74 0.00118 0.00038 0.00144 0.00436 0.00581 0.00699 D75 0.00566 -0.00023 -0.00096 -0.00273 -0.00370 0.00197 D76 -3.13062 0.00004 0.00086 -0.00203 -0.00117 -3.13179 D77 -3.13507 -0.00063 -0.00264 -0.00411 -0.00675 3.14136 D78 0.00604 -0.00051 -0.00217 -0.00311 -0.00528 0.00076 D79 0.00230 -0.00005 -0.00017 -0.00085 -0.00101 0.00129 D80 -3.13977 0.00008 0.00031 0.00015 0.00046 -3.13931 D81 -0.00164 0.00010 0.00059 0.00096 0.00155 -0.00009 D82 3.14047 0.00013 0.00056 0.00120 0.00176 -3.14096 D83 3.13453 -0.00017 -0.00128 0.00025 -0.00102 3.13351 D84 -0.00655 -0.00014 -0.00131 0.00050 -0.00081 -0.00736 D85 -0.00027 0.00006 0.00136 -0.00135 0.00001 -0.00026 D86 -3.13634 0.00004 0.00081 -0.00077 0.00004 -3.13630 D87 3.13752 0.00002 0.00016 -0.00002 0.00014 3.13766 D88 0.00145 -0.00000 -0.00039 0.00056 0.00017 0.00163 D89 -3.04628 -0.00003 0.00025 -0.00104 -0.00079 -3.04707 D90 0.09655 -0.00004 0.00025 -0.00116 -0.00091 0.09564 D91 0.09926 0.00001 0.00150 -0.00242 -0.00092 0.09834 D92 -3.04109 0.00001 0.00150 -0.00254 -0.00104 -3.04213 D93 -3.14148 0.00000 -0.00022 0.00051 0.00028 -3.14119 D94 0.00218 -0.00010 -0.00026 -0.00113 -0.00139 0.00079 D95 0.00060 -0.00012 -0.00070 -0.00050 -0.00120 -0.00060 D96 -3.13893 -0.00022 -0.00073 -0.00213 -0.00287 3.14139 D97 3.14119 -0.00003 0.00002 -0.00058 -0.00056 3.14063 D98 -0.00248 0.00007 0.00005 0.00107 0.00112 -0.00136 D99 -0.00091 -0.00006 0.00005 -0.00082 -0.00077 -0.00168 D100 3.13860 0.00004 0.00008 0.00083 0.00092 3.13952 D101 -3.13586 -0.00001 0.00014 -0.00037 -0.00022 -3.13608 D102 0.01298 -0.00001 0.00060 -0.00112 -0.00052 0.01246 D103 0.00451 -0.00000 0.00014 -0.00024 -0.00011 0.00440 D104 -3.12984 0.00000 0.00059 -0.00100 -0.00040 -3.13024 D105 3.13673 0.00001 -0.00025 0.00055 0.00030 3.13702 D106 -0.00285 0.00001 -0.00034 0.00070 0.00036 -0.00249 D107 -0.00367 0.00000 -0.00025 0.00044 0.00018 -0.00349 D108 3.13994 0.00000 -0.00034 0.00058 0.00025 3.14019 D109 -0.00230 0.00000 0.00006 -0.00011 -0.00004 -0.00234 D110 -3.14047 0.00000 0.00022 -0.00034 -0.00012 -3.14059 D111 3.13216 -0.00000 -0.00039 0.00064 0.00025 3.13241 D112 -0.00602 0.00000 -0.00023 0.00041 0.00018 -0.00584 D113 0.00064 0.00000 0.00016 -0.00027 -0.00011 0.00052 D114 -3.13972 -0.00000 -0.00004 0.00003 -0.00001 -3.13973 D115 3.14018 0.00000 0.00024 -0.00042 -0.00017 3.14001 D116 -0.00017 -0.00000 0.00004 -0.00012 -0.00007 -0.00025 D117 -0.00082 0.00000 -0.00016 0.00027 0.00012 -0.00071 D118 -3.14130 0.00001 0.00011 -0.00012 -0.00001 -3.14131 D119 3.13737 -0.00000 -0.00031 0.00049 0.00019 3.13756 D120 -0.00311 0.00000 -0.00004 0.00010 0.00007 -0.00305 D121 0.00165 -0.00000 0.00005 -0.00009 -0.00004 0.00161 D122 -3.14106 -0.00001 -0.00022 0.00031 0.00008 -3.14098 D123 -3.14118 0.00000 0.00024 -0.00038 -0.00014 -3.14132 D124 -0.00070 -0.00000 -0.00002 0.00001 -0.00002 -0.00071 Item Value Threshold Converged? Maximum Force 0.001979 0.000002 NO RMS Force 0.000408 0.000001 NO Maximum Displacement 0.315924 0.000006 NO RMS Displacement 0.048659 0.000004 NO Predicted change in Energy=-2.598676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768849 -1.784649 2.582494 2 9 0 -3.594308 -1.067274 1.759737 3 9 0 -7.040862 -1.128110 -1.430749 4 8 0 -0.875068 0.267704 -1.276179 5 7 0 -2.121694 2.065125 0.711400 6 7 0 1.550684 -1.025141 0.249041 7 7 0 -1.786644 2.779301 -0.399949 8 7 0 -3.466364 3.803627 0.714614 9 7 0 8.654888 1.019515 -1.663669 10 6 0 -1.568537 -0.217469 -0.143274 11 6 0 -0.893027 -1.577503 0.270247 12 6 0 -1.439572 0.813595 1.014944 13 6 0 -3.053306 -0.466516 -0.480738 14 6 0 -0.820660 -2.553271 -0.919056 15 6 0 0.480634 -1.405323 0.879014 16 6 0 -3.992435 -0.876446 0.470294 17 6 0 -3.532011 -0.291346 -1.785638 18 6 0 2.667786 -0.997385 1.067438 19 6 0 -5.331095 -1.105741 0.186459 20 6 0 -4.867394 -0.509096 -2.123271 21 6 0 -3.124699 2.693703 1.356484 22 6 0 2.431665 -1.378421 2.366823 23 6 0 -5.745897 -0.913260 -1.126123 24 6 0 3.960380 -0.574264 0.497864 25 6 0 -2.625227 3.806802 -0.352761 26 6 0 5.151659 -0.631142 1.244041 27 6 0 4.015745 -0.098263 -0.824887 28 6 0 6.358298 -0.222691 0.694057 29 6 0 5.217907 0.311995 -1.385502 30 6 0 6.400587 0.253792 -0.628699 31 6 0 7.643750 0.675943 -1.200160 32 1 0 -1.534405 -2.012140 1.041357 33 1 0 -0.381005 1.030448 1.171099 34 1 0 -1.867311 0.425517 1.938320 35 1 0 -0.167295 -2.155704 -1.696361 36 1 0 -1.813659 -2.719706 -1.343466 37 1 0 -0.423624 -3.516292 -0.587193 38 1 0 -1.049106 1.227911 -1.343019 39 1 0 -2.825710 0.016957 -2.546654 40 1 0 -6.019720 -1.420776 0.960753 41 1 0 -5.226077 -0.370817 -3.136735 42 1 0 -3.559268 2.317546 2.271764 43 1 0 3.124314 -1.437805 3.193244 44 1 0 -2.621228 4.578832 -1.109653 45 1 0 5.142430 -1.003352 2.262711 46 1 0 3.100880 -0.054215 -1.403033 47 1 0 7.270084 -0.272211 1.279110 48 1 0 5.248267 0.678833 -2.405762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.497632 0.000000 3 F 8.805041 4.696982 0.000000 4 O 4.669472 4.288731 6.323702 0.000000 5 N 5.164977 3.616562 6.243698 2.955549 0.000000 6 N 2.575484 5.362361 8.754825 3.143567 4.821812 7 N 6.021224 4.767392 6.628516 2.811915 1.362866 8 N 7.256365 4.983405 6.457682 4.814647 2.197848 9 N 9.385246 12.888646 15.843709 9.567415 11.084628 10 C 3.917810 2.906435 5.695015 1.414130 2.499337 11 C 2.855035 3.126633 6.394624 2.407602 3.869493 12 C 3.753027 2.955549 6.412962 2.421963 1.457311 13 C 5.072449 2.381874 4.152208 2.432391 2.949288 14 C 3.921501 4.132462 6.401862 2.844010 5.067608 15 C 1.768842 4.182714 7.873040 3.046605 4.340992 16 C 5.287348 1.362931 3.601418 3.751963 3.494373 17 C 6.309352 3.629824 3.624660 2.762504 3.711758 18 C 2.553652 6.300634 10.025761 4.432246 5.696038 19 C 6.588719 2.343739 2.353543 4.886904 4.542049 20 C 7.452415 4.124325 2.363626 4.154474 4.711777 21 C 6.059575 3.811573 6.140949 4.228147 1.348059 22 C 1.725251 6.064463 10.208476 5.188031 5.944031 23 C 7.546858 3.602949 1.347551 5.014197 5.038067 24 C 3.999572 7.675200 11.182738 5.218974 6.633521 25 C 7.169365 5.399850 6.709191 4.054747 2.102243 26 C 4.725574 8.772006 12.492360 6.594003 7.775296 27 C 4.999647 8.095194 11.120981 4.925205 6.686447 28 C 6.103101 10.045066 13.596767 7.512916 8.783204 29 C 6.319415 9.457803 12.343151 6.094116 7.831999 30 C 6.795842 10.360876 13.536081 7.304422 8.815104 31 C 8.223578 11.751329 14.796811 8.528933 10.047277 32 H 2.780617 2.377403 6.100319 3.317136 4.132538 33 H 3.352457 3.882299 7.468781 2.610564 2.076507 34 H 3.499877 2.289723 6.366318 3.367856 2.063578 35 H 4.395753 4.987355 6.955029 2.559375 5.237594 36 H 4.791329 3.940953 5.464838 3.132108 5.216509 37 H 3.803616 4.643168 7.085396 3.872613 5.976789 38 H 5.271634 4.623096 6.438919 0.978138 2.464145 39 H 6.517269 4.506806 4.508207 2.341364 3.912230 40 H 6.989071 2.577976 2.616804 5.858521 5.235292 41 H 8.405215 5.207990 2.603331 4.775003 5.511728 42 H 5.971361 3.423507 6.140248 4.898436 2.136602 43 H 2.457953 6.879834 11.171752 6.235347 6.778692 44 H 8.100522 6.407713 7.225334 4.654313 3.143961 45 H 4.454311 8.751437 12.731450 7.095745 8.036766 46 H 4.931246 7.473616 10.198478 3.990976 6.019777 47 H 6.800907 10.904043 14.590377 8.553626 9.694892 48 H 7.142592 9.929320 12.459470 6.240210 8.121258 6 7 8 9 10 6 N 0.000000 7 N 5.102227 0.000000 8 N 6.978863 2.261185 0.000000 9 N 7.636020 10.663931 12.662238 0.000000 10 C 3.245887 3.015640 4.528458 10.409618 0.000000 11 C 2.505449 4.497717 5.981312 10.082025 1.573851 12 C 3.592936 2.446708 3.624689 10.445836 1.556019 13 C 4.694823 3.485152 4.453493 11.861257 1.542869 14 C 3.053343 5.444163 7.076636 10.154075 2.572377 15 C 1.298619 4.928221 6.537505 8.897387 2.579762 16 C 5.549525 4.357444 4.715880 12.965464 2.585729 17 C 5.523781 3.794115 4.798372 12.257803 2.560868 18 C 1.385086 6.021505 7.797564 6.882748 4.474431 19 C 6.882535 5.291555 5.278074 14.267004 3.880024 20 C 6.861916 4.824357 5.349398 13.616167 3.858483 21 C 6.075807 2.209700 1.326900 12.275296 3.625719 22 C 2.320761 6.537263 8.023102 7.792526 4.863128 23 C 7.425879 5.462419 5.552802 14.539848 4.347465 24 C 2.464110 6.714220 8.623771 5.408397 5.577391 25 C 6.414676 1.327105 1.358975 11.693094 4.165962 26 C 3.756632 7.904041 9.706585 4.842732 6.874359 27 C 2.844108 6.490659 8.577689 4.845063 5.626989 28 C 4.894397 8.749222 10.617704 3.517993 7.970939 29 C 4.231807 7.491504 9.592629 3.520057 6.919486 30 C 5.091921 8.570955 10.571780 2.596029 7.997791 31 C 6.489940 9.695193 11.699718 1.164166 9.315655 32 H 3.334622 5.009880 6.136968 10.969494 2.150665 33 H 2.967668 2.739069 4.173529 9.470131 2.166820 34 H 4.079309 3.318781 3.932690 11.137497 2.199030 35 H 2.830939 5.353246 7.225668 9.376247 2.851721 36 H 4.089796 5.579429 7.037116 11.120916 2.785989 37 H 3.286794 6.444174 8.033317 10.205476 3.519961 38 H 3.790752 1.959631 4.087946 9.711526 1.948928 39 H 5.296669 3.649458 5.038370 11.558067 2.722438 40 H 7.614070 6.116460 5.820188 15.105851 4.741292 41 H 7.603690 5.407674 5.946046 14.027976 4.728839 42 H 6.432462 3.239362 2.154480 12.897989 4.027620 43 H 3.363768 7.403548 8.777998 7.759850 5.885952 44 H 7.117261 2.106780 2.154797 11.837502 5.004653 45 H 4.117764 8.331283 9.980730 5.643209 7.172409 46 H 2.464783 5.737846 7.905446 5.662847 4.839122 47 H 5.859991 9.703364 11.497931 3.499455 8.952508 48 H 4.860415 7.610862 9.769641 3.503117 7.238165 11 12 13 14 15 11 C 0.000000 12 C 2.563325 0.000000 13 C 2.542652 2.545562 0.000000 14 C 1.540065 3.931818 3.087293 0.000000 15 C 1.512345 2.937561 3.901156 2.498841 0.000000 16 C 3.183996 3.109661 1.398023 3.847362 4.522732 17 C 3.584006 3.666395 1.400930 3.635752 4.943949 18 C 3.694786 4.489187 5.950594 4.305368 2.232836 19 C 4.463857 4.417486 2.458064 4.864312 5.860509 20 C 4.760884 4.831963 2.447579 4.690932 6.198253 21 C 4.939987 2.547765 3.656155 6.165826 5.479819 22 C 3.935586 4.649622 6.247006 4.770208 2.453736 23 C 5.093271 5.109856 2.804665 5.195236 6.559907 24 C 4.961236 5.599376 7.082448 5.364929 3.597856 25 C 5.690290 3.497954 4.296612 6.635335 6.191113 26 C 6.195329 6.751598 8.385906 6.636426 4.748797 27 C 5.242472 5.828974 7.086997 5.424641 4.136265 28 C 7.388968 7.872969 9.487776 7.718236 5.998313 29 C 6.607210 7.094770 8.356892 6.700119 5.524397 30 C 7.573543 8.030133 9.482448 7.753084 6.330221 31 C 8.950792 9.350528 10.781919 9.063832 7.743698 32 H 1.093108 2.827450 2.648168 2.155336 2.110679 33 H 2.806263 1.091776 3.480037 4.171940 2.600137 34 H 2.782766 1.089123 2.837983 4.258316 3.160214 35 H 2.174523 4.217416 3.558111 1.090480 2.759609 36 H 2.180885 4.264535 2.712544 1.092644 3.454099 37 H 2.171277 4.727253 4.028362 1.093243 2.724636 38 H 3.239960 2.425719 2.762504 3.811727 3.769808 39 H 3.769947 3.903971 2.133905 3.643538 4.968902 40 H 5.175359 5.096381 3.433383 5.643266 6.500886 41 H 5.642600 5.742550 3.432843 5.393413 7.054288 42 H 5.127018 2.886966 3.947564 6.434762 5.667478 43 H 4.970157 5.535599 7.252899 5.806728 3.513654 44 H 6.541503 4.481878 5.102720 7.358346 7.027549 45 H 6.381716 6.941251 8.659376 6.934286 4.879400 46 H 4.590378 5.216840 6.236556 4.675252 3.728126 47 H 8.328144 8.781052 10.474121 8.688803 6.894973 48 H 7.068775 7.513094 8.598469 7.034818 6.153356 16 17 18 19 20 16 C 0.000000 17 C 2.375618 0.000000 18 C 6.688031 6.861197 0.000000 19 C 1.387497 2.790897 8.047979 0.000000 20 C 2.761717 1.394511 8.197439 2.430196 0.000000 21 C 3.779453 4.353085 6.874632 4.546748 5.040199 22 C 6.716983 7.347795 1.374533 8.067762 8.613532 23 C 2.371610 2.392285 8.695335 1.389957 1.389036 24 C 7.958601 7.837751 1.474532 9.311871 9.208919 25 C 4.947675 4.435110 7.287878 5.634319 5.175808 26 C 9.180050 9.203289 2.516932 10.546651 10.570483 27 C 8.149479 7.611106 2.491246 9.455222 8.986920 28 C 10.373772 10.196657 3.789385 11.733683 11.577371 29 C 9.470310 8.779817 3.772864 10.759296 10.145530 30 C 10.511904 10.014598 4.286738 11.838292 11.392240 31 C 11.857534 11.232812 5.718587 13.169802 12.600999 32 H 2.767278 3.865678 4.323057 3.995906 4.835580 33 H 4.143646 4.518658 3.663056 5.480530 5.775012 34 H 2.892466 4.141615 4.832204 4.172717 5.135223 35 H 4.578492 3.847741 4.125286 5.595735 4.998450 36 H 3.381479 3.007521 5.372355 4.161479 3.849701 37 H 4.563275 4.636660 4.317351 5.522007 5.581206 38 H 4.047173 2.944295 4.957573 5.110838 4.266768 39 H 3.355800 1.083077 6.653500 3.873926 2.150455 40 H 2.155627 3.873883 8.698472 1.083043 3.416170 41 H 3.845542 2.168326 8.965530 3.405108 1.083921 42 H 3.692494 4.823854 7.156491 4.382552 5.386783 43 H 7.640530 8.391084 2.218431 8.980254 9.643404 44 H 5.842645 5.000511 7.987965 6.429436 5.653290 45 H 9.309920 9.599062 2.748194 10.677828 10.939730 46 H 7.382448 6.648147 2.679621 8.644674 8.013679 47 H 11.307680 11.228460 4.663885 12.675897 12.607565 48 H 9.802100 8.855455 4.640227 11.037536 10.189091 21 22 23 24 25 21 C 0.000000 22 C 6.962482 0.000000 23 C 5.103352 8.904469 0.000000 24 C 7.849534 2.544925 9.847033 0.000000 25 C 2.099995 7.736590 5.711012 7.955345 0.000000 26 C 8.919940 3.036022 11.155895 1.406827 9.095333 27 C 7.971160 3.786175 9.800235 1.406880 7.718480 28 C 9.943410 4.421799 12.259750 2.431482 9.901332 29 C 9.098906 4.969968 11.035104 2.431850 8.648409 30 C 10.031210 5.233508 12.212556 2.812371 9.703883 31 C 11.250212 6.641506 13.483831 4.244233 10.769041 32 H 4.977279 4.229441 4.862322 5.705746 6.082232 33 H 3.213821 3.891467 6.151203 4.677175 3.881601 34 H 2.657861 4.681774 5.121187 6.085759 4.154103 35 H 6.448477 4.885512 5.743661 4.934904 6.587728 36 H 6.189795 5.795521 4.332780 6.429070 6.650973 37 H 7.045405 4.631348 5.949185 5.390025 7.650472 38 H 3.707284 5.715913 5.166383 5.633084 3.180479 39 H 4.742241 7.330029 3.377973 7.461210 4.383637 40 H 5.046453 8.567656 2.165086 10.026626 6.369887 41 H 5.830616 9.483956 2.146397 9.881431 5.653974 42 H 1.080779 7.039920 5.173499 8.249508 3.158868 43 H 7.713184 1.079936 9.879915 2.951234 8.552034 44 H 3.144682 8.550232 6.318774 8.512113 1.081171 45 H 9.101367 2.738569 11.403858 2.167036 9.503408 46 H 7.343284 4.051319 8.892699 2.150023 6.985616 47 H 10.809910 5.081055 13.251863 3.414048 10.826751 48 H 9.397912 5.911270 11.182303 3.414667 8.717277 26 27 28 29 30 26 C 0.000000 27 C 2.419653 0.000000 28 C 1.387549 2.794678 0.000000 29 C 2.794350 1.388450 2.431243 0.000000 30 C 2.418694 2.418658 1.406594 1.405301 0.000000 31 C 3.727345 3.728625 2.459265 2.459985 1.431863 32 H 6.830204 6.160353 8.100463 7.542212 8.419479 33 H 5.777246 4.958765 6.871399 6.196789 7.059210 34 H 7.131935 6.520737 8.344400 7.826940 8.658939 35 H 6.265902 4.742399 7.213460 5.931827 7.076910 36 H 7.718351 6.412709 8.784501 7.657408 8.765068 37 H 6.539212 5.607800 7.647475 6.864397 7.796481 38 H 6.971258 5.261170 7.818155 6.333731 7.546991 39 H 8.855948 7.055726 9.741953 8.132349 9.426516 40 H 11.202833 10.278526 12.438724 11.609981 12.633074 41 H 11.267491 9.530487 12.202239 10.611778 11.910486 42 H 9.253714 8.532654 10.358575 9.717851 10.576884 43 H 2.925786 4.328324 4.263928 5.330088 5.310622 44 H 9.648910 8.124390 10.341174 8.929391 10.016508 45 H 1.084580 3.409086 2.132708 3.878826 3.394646 46 H 3.397873 1.083130 3.877750 2.148539 3.403311 47 H 2.148904 3.879148 1.084479 3.413632 2.161582 48 H 3.878973 2.149920 3.413765 1.084631 2.160198 31 32 33 34 35 31 C 0.000000 32 H 9.822867 0.000000 33 H 8.375275 3.256456 0.000000 34 H 10.018635 2.618691 1.778673 0.000000 35 H 8.323272 3.063446 4.291802 4.771128 0.000000 36 H 10.049554 2.503201 4.737002 4.545924 1.775710 37 H 9.112249 2.479613 4.875064 4.899011 1.774023 38 H 8.711533 4.051999 2.608858 3.475699 3.514440 39 H 10.576242 4.319552 4.563489 4.604393 3.537036 40 H 13.991289 4.524849 6.152060 4.648325 6.469254 41 H 13.056740 5.811957 6.632925 6.137722 5.554437 42 H 11.843003 4.935600 3.601311 2.560014 6.874697 43 H 6.647948 5.163733 4.740106 5.473859 5.937871 44 H 10.982281 7.017759 4.776134 5.206587 7.191661 45 H 4.590001 6.862177 5.986342 7.161241 6.722748 46 H 4.605644 5.594138 4.463874 6.006472 3.896571 47 H 2.680559 8.977912 7.761942 9.187676 8.228948 48 H 2.681757 8.070230 6.678793 8.340664 6.153549 36 37 38 39 40 36 H 0.000000 37 H 1.771636 0.000000 38 H 4.020973 4.844581 0.000000 39 H 3.156143 4.700357 2.464035 0.000000 40 H 4.968661 6.172812 6.085221 4.956881 0.000000 41 H 4.514166 6.281539 4.818758 2.502064 4.303683 42 H 6.441347 7.213845 4.533749 5.389616 4.663434 43 H 6.827048 5.585668 6.715739 8.394376 9.412633 44 H 7.346801 8.404371 3.708732 4.787221 7.199418 45 H 8.021069 6.739271 7.504328 9.362813 11.245573 46 H 5.591161 5.007365 4.343942 6.036341 9.520521 47 H 9.766398 8.555718 8.850698 10.800239 13.343142 48 H 7.908814 7.285371 6.409978 8.102287 11.946100 41 42 43 44 45 41 H 0.000000 42 H 6.265573 0.000000 43 H 10.532622 7.721532 0.000000 44 H 5.949228 4.174604 9.366221 0.000000 45 H 11.707264 9.313860 2.264383 10.139428 0.000000 46 H 8.511414 7.967870 4.800066 7.368427 4.301914 47 H 13.253809 11.178867 4.712741 11.272837 2.455393 48 H 10.552155 10.106300 6.351393 8.877997 4.963425 46 47 48 46 H 0.000000 47 H 4.962225 0.000000 48 H 2.480745 4.309351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689891 0.0621505 0.0589877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8237824639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.003173 0.010156 0.002426 Rot= 1.000000 -0.000466 -0.000072 0.000491 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2266 2133. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00652 SCF Done: E(RB3LYP) = -1795.43545467 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000223046 -0.000059909 0.000091758 2 9 0.000005013 -0.000361355 0.000004547 3 9 0.000007797 -0.000030985 0.000026941 4 8 0.000049798 -0.000376762 0.000216846 5 7 0.000322818 0.000459423 -0.000607009 6 7 0.000306212 0.000205295 0.000059126 7 7 0.000550672 -0.000899199 -0.000635257 8 7 -0.000699136 0.000488410 0.000470674 9 7 -0.000193291 -0.000070603 0.000086830 10 6 -0.000071249 0.000050655 0.000029068 11 6 -0.000084130 0.000516291 -0.000412412 12 6 0.000483021 -0.000066237 -0.000140001 13 6 -0.000081286 0.000351018 -0.000081903 14 6 0.000048916 0.000119449 0.000067686 15 6 0.000353927 0.000152323 0.000057650 16 6 0.000098984 0.000034384 -0.000046744 17 6 0.000195681 -0.000130425 0.000226666 18 6 -0.000254094 -0.000070541 -0.000478198 19 6 -0.000162777 -0.000015049 -0.000172355 20 6 -0.000145967 -0.000080164 0.000108309 21 6 0.000101238 0.000884602 -0.001104554 22 6 -0.000208470 -0.000007565 0.000107002 23 6 0.000027952 0.000053881 0.000002751 24 6 -0.000081964 0.000065819 -0.000249041 25 6 -0.000215575 -0.001189556 0.001681188 26 6 -0.000173995 0.000085291 -0.000272990 27 6 -0.000192108 -0.000256847 0.000565945 28 6 -0.000163068 0.000094746 -0.000347161 29 6 0.000243852 -0.000067126 0.000348068 30 6 0.000044178 -0.000018015 0.000093369 31 6 0.000467574 0.000156431 -0.000195186 32 1 -0.000416019 -0.000078710 0.000271015 33 1 0.000164844 -0.000077572 -0.000056322 34 1 0.000033886 0.000063332 -0.000057574 35 1 0.000065187 0.000101555 -0.000011756 36 1 0.000025878 -0.000011365 0.000016312 37 1 0.000097205 -0.000037336 -0.000006748 38 1 -0.000082638 -0.000058422 0.000217311 39 1 0.000107138 0.000040852 0.000022305 40 1 0.000016223 0.000019531 -0.000053392 41 1 0.000010471 -0.000002637 0.000075577 42 1 -0.000134222 0.000112685 -0.000040413 43 1 -0.000103975 0.000024180 -0.000029810 44 1 -0.000035786 -0.000066030 0.000144223 45 1 -0.000023773 -0.000031530 0.000034907 46 1 -0.000226549 -0.000052718 0.000026580 47 1 0.000058212 0.000046880 -0.000115961 48 1 0.000086441 -0.000010377 0.000062133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681188 RMS 0.000305286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396962 RMS 0.000253386 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-2.60D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.5227D-01 5.5994D-01 Trust test= 6.94D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00224 0.00242 0.00298 0.00614 0.00772 Eigenvalues --- 0.00932 0.01104 0.01151 0.01383 0.01573 Eigenvalues --- 0.01584 0.01654 0.01655 0.01675 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02199 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02465 0.02499 0.02602 0.03656 0.04576 Eigenvalues --- 0.04791 0.05069 0.05416 0.05507 0.05609 Eigenvalues --- 0.05805 0.06402 0.06865 0.09294 0.12786 Eigenvalues --- 0.14366 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 0.16094 0.16901 Eigenvalues --- 0.17010 0.18273 0.19169 0.21795 0.22195 Eigenvalues --- 0.22513 0.22738 0.23311 0.23618 0.23863 Eigenvalues --- 0.24000 0.24461 0.24627 0.24729 0.24989 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25425 0.26093 0.27143 0.28058 0.28334 Eigenvalues --- 0.28513 0.29689 0.31418 0.31896 0.34418 Eigenvalues --- 0.34463 0.34523 0.34614 0.34787 0.35001 Eigenvalues --- 0.35268 0.35346 0.35428 0.35438 0.35534 Eigenvalues --- 0.35592 0.35612 0.35649 0.35860 0.35912 Eigenvalues --- 0.36035 0.37381 0.40576 0.41107 0.41802 Eigenvalues --- 0.42227 0.42487 0.43232 0.44671 0.44941 Eigenvalues --- 0.46053 0.46130 0.46486 0.46684 0.46847 Eigenvalues --- 0.47102 0.47554 0.47728 0.48552 0.50519 Eigenvalues --- 0.51554 0.51874 0.53936 0.54258 0.57808 Eigenvalues --- 0.60092 0.64511 1.25196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.37699362D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23666 0.17948 0.58386 Iteration 1 RMS(Cart)= 0.02412233 RMS(Int)= 0.00013533 Iteration 2 RMS(Cart)= 0.00025092 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34263 -0.00010 0.00159 -0.00190 -0.00031 3.34231 R2 3.26025 -0.00004 0.00159 -0.00176 -0.00017 3.26008 R3 2.57557 0.00006 0.00131 -0.00139 -0.00008 2.57549 R4 2.54650 -0.00001 -0.00247 0.00270 0.00023 2.54673 R5 2.67232 -0.00051 -0.00289 0.00254 -0.00035 2.67197 R6 1.84841 -0.00006 -0.00031 0.00035 0.00004 1.84845 R7 2.57544 -0.00096 -0.00140 0.00064 -0.00076 2.57469 R8 2.75392 -0.00010 -0.00134 0.00150 0.00016 2.75408 R9 2.54746 0.00048 0.00206 -0.00177 0.00029 2.54775 R10 2.45403 -0.00020 -0.00190 0.00191 0.00001 2.45404 R11 2.61743 -0.00065 -0.00161 0.00104 -0.00057 2.61686 R12 2.50786 0.00029 0.00071 -0.00050 0.00021 2.50808 R13 2.50748 -0.00098 -0.00303 0.00246 -0.00057 2.50691 R14 2.56809 -0.00034 -0.00129 0.00100 -0.00030 2.56779 R15 2.19996 -0.00022 -0.00052 0.00048 -0.00004 2.19991 R16 2.97415 -0.00097 -0.00103 -0.00077 -0.00180 2.97234 R17 2.94045 -0.00041 -0.00089 0.00027 -0.00062 2.93983 R18 2.91560 -0.00008 -0.00046 0.00045 -0.00002 2.91558 R19 2.91030 -0.00015 -0.00055 0.00035 -0.00021 2.91010 R20 2.85792 -0.00030 -0.00100 0.00057 -0.00042 2.85749 R21 2.06567 0.00047 0.00137 -0.00096 0.00041 2.06608 R22 2.06316 0.00014 0.00031 -0.00014 0.00017 2.06333 R23 2.05814 -0.00009 0.00042 -0.00046 -0.00004 2.05810 R24 2.64188 0.00008 -0.00058 0.00076 0.00018 2.64206 R25 2.64737 -0.00033 -0.00065 0.00036 -0.00029 2.64708 R26 2.06071 0.00008 -0.00019 0.00035 0.00016 2.06087 R27 2.06480 -0.00003 0.00019 -0.00025 -0.00006 2.06474 R28 2.06593 0.00007 0.00025 -0.00017 0.00008 2.06601 R29 2.62199 0.00014 -0.00005 0.00022 0.00017 2.62216 R30 2.63524 0.00010 -0.00023 0.00036 0.00013 2.63537 R31 2.04672 0.00007 0.00025 -0.00020 0.00005 2.04677 R32 2.59749 0.00026 0.00022 0.00004 0.00026 2.59775 R33 2.78646 -0.00017 -0.00029 0.00006 -0.00023 2.78623 R34 2.62664 -0.00019 0.00015 -0.00038 -0.00023 2.62641 R35 2.04666 -0.00005 -0.00012 0.00006 -0.00007 2.04659 R36 2.62490 -0.00015 0.00009 -0.00028 -0.00019 2.62471 R37 2.04831 -0.00007 -0.00008 -0.00002 -0.00010 2.04821 R38 2.04238 -0.00002 0.00030 -0.00036 -0.00006 2.04231 R39 2.04078 -0.00009 -0.00016 0.00005 -0.00012 2.04067 R40 2.65852 -0.00018 -0.00118 0.00108 -0.00009 2.65842 R41 2.65862 -0.00066 -0.00128 0.00062 -0.00065 2.65797 R42 2.04312 -0.00015 -0.00024 0.00004 -0.00020 2.04292 R43 2.62209 0.00022 0.00023 -0.00001 0.00022 2.62231 R44 2.04956 0.00004 0.00063 -0.00062 0.00000 2.04956 R45 2.62379 0.00032 0.00041 -0.00010 0.00031 2.62410 R46 2.04682 0.00017 0.00058 -0.00038 0.00020 2.04702 R47 2.65808 -0.00038 -0.00101 0.00067 -0.00034 2.65773 R48 2.04937 -0.00002 0.00019 -0.00023 -0.00004 2.04933 R49 2.65563 -0.00020 -0.00068 0.00052 -0.00017 2.65547 R50 2.04965 -0.00006 0.00014 -0.00024 -0.00010 2.04955 R51 2.70583 0.00031 0.00116 -0.00087 0.00028 2.70611 A1 1.55696 -0.00035 -0.00175 0.00128 -0.00047 1.55649 A2 1.87999 -0.00042 0.00007 -0.00104 -0.00097 1.87902 A3 2.09996 -0.00023 -0.00085 0.00082 -0.00003 2.09993 A4 1.90582 0.00019 -0.00049 0.00074 0.00025 1.90607 A5 2.27710 0.00004 0.00127 -0.00155 -0.00028 2.27683 A6 1.96470 -0.00016 0.00071 -0.00123 -0.00052 1.96418 A7 1.79403 -0.00107 -0.00239 0.00045 -0.00194 1.79209 A8 1.79519 -0.00118 -0.00267 0.00010 -0.00257 1.79263 A9 1.87182 0.00010 -0.00056 -0.00079 -0.00135 1.87046 A10 1.90534 -0.00025 -0.00106 0.00021 -0.00085 1.90449 A11 1.93058 -0.00003 0.00055 0.00009 0.00065 1.93123 A12 1.91927 -0.00021 0.00014 -0.00090 -0.00077 1.91850 A13 1.90819 -0.00007 -0.00108 0.00214 0.00107 1.90925 A14 1.92786 0.00045 0.00192 -0.00076 0.00117 1.92903 A15 1.94419 0.00024 -0.00186 0.00216 0.00031 1.94450 A16 1.97929 -0.00035 -0.00236 0.00075 -0.00160 1.97769 A17 1.85158 -0.00004 0.00069 -0.00042 0.00027 1.85185 A18 1.91804 -0.00002 -0.00085 0.00039 -0.00044 1.91760 A19 1.89696 0.00005 0.00353 -0.00236 0.00117 1.89813 A20 1.86947 0.00012 0.00132 -0.00085 0.00046 1.86993 A21 1.95544 -0.00045 -0.00060 -0.00001 -0.00061 1.95483 A22 1.88920 0.00025 0.00130 -0.00037 0.00093 1.89013 A23 1.87420 0.00008 0.00086 -0.00139 -0.00053 1.87367 A24 1.89488 -0.00008 -0.00286 0.00267 -0.00019 1.89469 A25 1.94165 0.00025 0.00024 0.00008 0.00031 1.94196 A26 1.90742 -0.00004 0.00119 -0.00108 0.00012 1.90754 A27 2.14718 0.00038 0.00116 -0.00062 0.00055 2.14773 A28 2.10876 -0.00035 -0.00125 0.00078 -0.00047 2.10829 A29 2.02724 -0.00003 0.00006 -0.00016 -0.00009 2.02715 A30 1.92583 -0.00014 -0.00377 0.00359 -0.00018 1.92565 A31 1.93239 0.00004 0.00026 -0.00007 0.00020 1.93259 A32 1.91852 0.00003 0.00090 -0.00086 0.00004 1.91857 A33 1.89988 0.00005 0.00090 -0.00090 0.00000 1.89988 A34 1.89646 0.00002 0.00095 -0.00117 -0.00021 1.89625 A35 1.88997 0.00001 0.00085 -0.00071 0.00014 1.89011 A36 1.97763 0.00040 0.00085 -0.00015 0.00070 1.97833 A37 2.10742 -0.00018 0.00069 -0.00110 -0.00041 2.10702 A38 2.19751 -0.00021 -0.00138 0.00114 -0.00024 2.19727 A39 2.08107 0.00014 -0.00010 0.00039 0.00029 2.08136 A40 2.04006 -0.00009 0.00015 -0.00038 -0.00023 2.03983 A41 2.16206 -0.00005 -0.00005 -0.00001 -0.00006 2.16199 A42 2.13319 0.00003 -0.00028 0.00038 0.00010 2.13328 A43 2.05696 -0.00011 -0.00258 0.00258 -0.00000 2.05696 A44 2.09301 0.00008 0.00286 -0.00296 -0.00009 2.09292 A45 1.99814 0.00003 -0.00055 0.00064 0.00009 1.99824 A46 2.07661 -0.00048 -0.00257 0.00180 -0.00076 2.07585 A47 2.20842 0.00045 0.00311 -0.00244 0.00067 2.20909 A48 2.04679 0.00004 0.00070 -0.00066 0.00005 2.04683 A49 2.11211 0.00000 0.00029 -0.00029 -0.00001 2.11211 A50 2.12429 -0.00005 -0.00099 0.00095 -0.00004 2.12425 A51 2.06834 0.00006 0.00104 -0.00103 0.00001 2.06835 A52 2.12156 -0.00002 0.00071 -0.00078 -0.00008 2.12148 A53 2.09329 -0.00004 -0.00175 0.00181 0.00007 2.09335 A54 1.92852 0.00067 0.00206 -0.00065 0.00141 1.92993 A55 2.14377 -0.00016 -0.00036 0.00016 -0.00020 2.14357 A56 2.21088 -0.00051 -0.00169 0.00047 -0.00122 2.20965 A57 1.92731 0.00008 0.00074 -0.00054 0.00020 1.92751 A58 2.10547 -0.00010 0.00028 -0.00061 -0.00033 2.10514 A59 2.25039 0.00001 -0.00101 0.00115 0.00014 2.25053 A60 2.06938 -0.00001 0.00053 -0.00059 -0.00006 2.06932 A61 2.08505 0.00007 0.00094 -0.00088 0.00006 2.08511 A62 2.12876 -0.00006 -0.00148 0.00147 -0.00000 2.12876 A63 2.12448 0.00050 0.00246 -0.00162 0.00083 2.12531 A64 2.08836 -0.00039 -0.00223 0.00164 -0.00059 2.08776 A65 2.07035 -0.00011 -0.00023 -0.00001 -0.00024 2.07011 A66 2.00119 0.00140 0.00349 -0.00065 0.00284 2.00402 A67 2.12425 -0.00063 -0.00122 -0.00003 -0.00126 2.12300 A68 2.15773 -0.00076 -0.00226 0.00069 -0.00157 2.15616 A69 2.11092 0.00008 0.00023 -0.00009 0.00014 2.11107 A70 2.09999 -0.00007 -0.00089 0.00080 -0.00009 2.09990 A71 2.07226 -0.00001 0.00065 -0.00071 -0.00006 2.07220 A72 2.11025 -0.00000 -0.00090 0.00095 0.00005 2.11030 A73 2.07416 -0.00016 -0.00232 0.00204 -0.00028 2.07388 A74 2.09877 0.00016 0.00322 -0.00299 0.00023 2.09900 A75 2.09279 0.00014 0.00118 -0.00098 0.00020 2.09299 A76 2.09886 0.00007 0.00128 -0.00111 0.00018 2.09904 A77 2.09153 -0.00021 -0.00247 0.00209 -0.00038 2.09115 A78 2.09323 0.00024 0.00218 -0.00184 0.00034 2.09357 A79 2.09900 -0.00003 0.00030 -0.00030 -0.00000 2.09899 A80 2.09096 -0.00021 -0.00248 0.00215 -0.00033 2.09063 A81 2.08882 -0.00034 -0.00247 0.00198 -0.00049 2.08833 A82 2.09589 0.00015 0.00081 -0.00058 0.00023 2.09612 A83 2.09848 0.00020 0.00166 -0.00140 0.00026 2.09874 A84 3.14068 -0.00000 -0.00028 0.00031 0.00002 3.14070 A85 3.14093 0.00001 0.00010 0.00033 0.00043 3.14136 D1 0.00646 0.00000 -0.00027 0.00033 0.00006 0.00652 D2 3.11247 0.00004 0.00469 -0.00305 0.00163 3.11410 D3 -0.00326 -0.00003 -0.00059 -0.00034 -0.00094 -0.00420 D4 3.13331 -0.00002 -0.00009 -0.00044 -0.00053 3.13278 D5 -2.78465 0.00012 0.00745 -0.00389 0.00356 -2.78109 D6 -0.70585 -0.00021 0.00672 -0.00531 0.00142 -0.70443 D7 1.41897 0.00017 0.00878 -0.00605 0.00273 1.42170 D8 3.11528 0.00006 -0.00031 0.00155 0.00124 3.11652 D9 -0.00229 0.00013 0.00200 0.00117 0.00317 0.00088 D10 -1.00525 0.00021 0.00058 0.00485 0.00543 -0.99982 D11 1.08355 -0.00000 -0.00248 0.00791 0.00543 1.08898 D12 3.14095 0.00013 0.00008 0.00570 0.00578 -3.13646 D13 2.10652 0.00013 -0.00232 0.00537 0.00305 2.10956 D14 -2.08787 -0.00008 -0.00538 0.00843 0.00305 -2.08482 D15 -0.03047 0.00004 -0.00282 0.00622 0.00340 -0.02708 D16 -0.00291 -0.00012 -0.00178 -0.00122 -0.00300 -0.00591 D17 -3.13739 -0.00008 -0.00301 0.00130 -0.00170 -3.13910 D18 -3.11724 -0.00004 0.00089 -0.00171 -0.00082 -3.11806 D19 0.03146 -0.00000 -0.00034 0.00082 0.00048 0.03194 D20 -0.00777 0.00003 0.00106 -0.00022 0.00085 -0.00693 D21 -3.11161 -0.00002 -0.00424 0.00343 -0.00082 -3.11242 D22 0.00529 -0.00006 -0.00157 -0.00005 -0.00163 0.00366 D23 -3.13294 -0.00002 -0.00041 -0.00002 -0.00043 -3.13337 D24 0.00686 -0.00010 -0.00165 -0.00078 -0.00243 0.00443 D25 -3.14044 -0.00005 -0.00141 0.00044 -0.00097 -3.14140 D26 0.00661 0.00005 0.00070 0.00069 0.00139 0.00800 D27 3.14075 0.00001 0.00199 -0.00195 0.00004 3.14080 D28 -0.00858 0.00004 0.00064 0.00008 0.00072 -0.00786 D29 3.13884 -0.00002 0.00039 -0.00117 -0.00077 3.13807 D30 -0.92877 0.00007 0.02135 -0.00100 0.02036 -0.90841 D31 1.24590 -0.00002 0.01695 0.00183 0.01878 1.26468 D32 -2.99014 -0.00009 0.01769 0.00093 0.01863 -2.97151 D33 -2.99858 0.00044 0.02286 -0.00029 0.02258 -2.97600 D34 -0.82392 0.00034 0.01846 0.00254 0.02100 -0.80292 D35 1.22323 0.00028 0.01921 0.00165 0.02085 1.24408 D36 1.16514 0.00006 0.02108 -0.00015 0.02094 1.18608 D37 -2.94337 -0.00004 0.01668 0.00268 0.01936 -2.92401 D38 -0.89623 -0.00010 0.01743 0.00179 0.01921 -0.87702 D39 1.15309 0.00010 0.00095 0.01429 0.01524 1.16833 D40 -0.93238 0.00013 0.00158 0.01300 0.01458 -0.91780 D41 -3.03196 0.00007 0.00180 0.01256 0.01437 -3.01759 D42 -3.08102 -0.00005 -0.00026 0.01293 0.01266 -3.06836 D43 1.11670 -0.00003 0.00036 0.01164 0.01200 1.12870 D44 -0.98288 -0.00008 0.00059 0.01120 0.01179 -0.97109 D45 -0.97337 0.00002 -0.00027 0.01452 0.01425 -0.95912 D46 -3.05884 0.00004 0.00035 0.01323 0.01359 -3.04525 D47 1.12477 -0.00001 0.00058 0.01279 0.01337 1.13814 D48 -3.07717 -0.00026 -0.01475 -0.00663 -0.02138 -3.09855 D49 0.06744 -0.00013 -0.00966 -0.00928 -0.01894 0.04850 D50 1.14858 -0.00032 -0.01374 -0.00703 -0.02077 1.12781 D51 -1.99000 -0.00018 -0.00865 -0.00967 -0.01832 -2.00832 D52 -0.96567 -0.00030 -0.01444 -0.00681 -0.02125 -0.98692 D53 2.17894 -0.00016 -0.00935 -0.00946 -0.01880 2.16014 D54 1.13064 -0.00014 -0.00459 -0.00049 -0.00508 1.12556 D55 -0.97386 -0.00013 -0.00341 -0.00169 -0.00510 -0.97896 D56 -3.06124 -0.00019 -0.00522 -0.00021 -0.00543 -3.06668 D57 -1.07803 0.00014 0.00048 -0.00337 -0.00289 -1.08092 D58 3.10066 0.00015 0.00166 -0.00457 -0.00291 3.09775 D59 1.01327 0.00009 -0.00015 -0.00310 -0.00324 1.01003 D60 -3.11868 -0.00002 -0.00267 -0.00120 -0.00387 -3.12256 D61 1.06001 -0.00002 -0.00150 -0.00239 -0.00389 1.05612 D62 -1.02738 -0.00007 -0.00330 -0.00092 -0.00422 -1.03160 D63 1.96813 -0.00012 -0.00160 -0.00069 -0.00229 1.96584 D64 -1.21381 -0.00006 0.00407 -0.00457 -0.00050 -1.21431 D65 -2.12631 -0.00007 -0.00647 0.00304 -0.00343 -2.12975 D66 0.97493 -0.00001 -0.00080 -0.00083 -0.00164 0.97329 D67 -0.06854 0.00004 -0.00196 -0.00005 -0.00201 -0.07055 D68 3.03270 0.00010 0.00371 -0.00393 -0.00022 3.03249 D69 0.00183 -0.00015 0.00099 -0.00231 -0.00133 0.00050 D70 -3.14132 0.00005 0.00298 -0.00208 0.00090 -3.14042 D71 3.14053 -0.00027 -0.00389 0.00022 -0.00367 3.13686 D72 -0.00261 -0.00008 -0.00190 0.00045 -0.00145 -0.00406 D73 3.14074 -0.00003 -0.00287 0.00231 -0.00056 3.14018 D74 0.00699 -0.00007 -0.00302 0.00220 -0.00082 0.00617 D75 0.00197 0.00009 0.00188 -0.00015 0.00172 0.00369 D76 -3.13179 0.00005 0.00173 -0.00027 0.00147 -3.13032 D77 3.14136 0.00020 0.00255 -0.00013 0.00242 -3.13940 D78 0.00076 0.00016 0.00190 -0.00006 0.00184 0.00260 D79 0.00129 0.00001 0.00061 -0.00036 0.00025 0.00154 D80 -3.13931 -0.00003 -0.00005 -0.00029 -0.00034 -3.13965 D81 -0.00009 -0.00004 -0.00060 -0.00021 -0.00082 -0.00091 D82 -3.14096 -0.00004 -0.00079 0.00031 -0.00048 -3.14144 D83 3.13351 0.00000 -0.00048 -0.00007 -0.00056 3.13295 D84 -0.00736 0.00001 -0.00067 0.00045 -0.00022 -0.00758 D85 -0.00026 0.00006 0.00133 0.00030 0.00163 0.00137 D86 -3.13630 0.00004 0.00077 0.00042 0.00119 -3.13511 D87 3.13766 0.00002 0.00005 0.00027 0.00033 3.13799 D88 0.00163 0.00000 -0.00051 0.00039 -0.00012 0.00150 D89 -3.04707 -0.00003 0.00085 -0.00202 -0.00118 -3.04824 D90 0.09564 -0.00004 0.00094 -0.00238 -0.00143 0.09421 D91 0.09834 0.00002 0.00218 -0.00199 0.00018 0.09852 D92 -3.04213 0.00001 0.00227 -0.00235 -0.00008 -3.04221 D93 -3.14119 -0.00002 -0.00044 0.00006 -0.00038 -3.14158 D94 0.00079 0.00005 0.00081 -0.00004 0.00077 0.00156 D95 -0.00060 0.00002 0.00023 -0.00002 0.00021 -0.00039 D96 3.14139 0.00009 0.00147 -0.00011 0.00136 -3.14044 D97 3.14063 0.00004 0.00045 0.00022 0.00067 3.14129 D98 -0.00136 -0.00003 -0.00081 0.00031 -0.00049 -0.00185 D99 -0.00168 0.00003 0.00064 -0.00030 0.00034 -0.00134 D100 3.13952 -0.00004 -0.00062 -0.00020 -0.00082 3.13870 D101 -3.13608 -0.00001 0.00031 -0.00052 -0.00021 -3.13630 D102 0.01246 0.00000 0.00099 -0.00106 -0.00007 0.01239 D103 0.00440 0.00000 0.00022 -0.00017 0.00004 0.00444 D104 -3.13024 0.00001 0.00089 -0.00071 0.00018 -3.13006 D105 3.13702 0.00000 -0.00048 0.00065 0.00017 3.13719 D106 -0.00249 0.00000 -0.00061 0.00075 0.00014 -0.00235 D107 -0.00349 -0.00000 -0.00039 0.00030 -0.00008 -0.00357 D108 3.14019 -0.00001 -0.00052 0.00041 -0.00011 3.14008 D109 -0.00234 0.00000 0.00010 -0.00008 0.00001 -0.00233 D110 -3.14059 0.00001 0.00031 -0.00020 0.00011 -3.14048 D111 3.13241 -0.00001 -0.00057 0.00045 -0.00013 3.13229 D112 -0.00584 -0.00000 -0.00036 0.00033 -0.00003 -0.00587 D113 0.00052 0.00000 0.00024 -0.00018 0.00007 0.00059 D114 -3.13973 -0.00000 -0.00003 -0.00005 -0.00008 -3.13981 D115 3.14001 0.00001 0.00037 -0.00028 0.00009 3.14010 D116 -0.00025 -0.00000 0.00010 -0.00015 -0.00005 -0.00030 D117 -0.00071 -0.00000 -0.00024 0.00021 -0.00003 -0.00074 D118 -3.14131 0.00001 0.00011 0.00006 0.00017 -3.14114 D119 3.13756 -0.00001 -0.00044 0.00032 -0.00013 3.13743 D120 -0.00305 0.00000 -0.00009 0.00016 0.00008 -0.00297 D121 0.00161 -0.00000 0.00008 -0.00008 -0.00001 0.00160 D122 -3.14098 -0.00001 -0.00028 0.00007 -0.00021 -3.14119 D123 -3.14132 0.00001 0.00035 -0.00021 0.00014 -3.14118 D124 -0.00071 -0.00000 -0.00001 -0.00006 -0.00007 -0.00078 Item Value Threshold Converged? Maximum Force 0.001397 0.000002 NO RMS Force 0.000253 0.000001 NO Maximum Displacement 0.096099 0.000006 NO RMS Displacement 0.024093 0.000004 NO Predicted change in Energy=-4.208819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755370 -1.787183 2.574261 2 9 0 -3.566661 -1.097114 1.758318 3 9 0 -7.056916 -1.109669 -1.384623 4 8 0 -0.881219 0.250021 -1.304818 5 7 0 -2.108791 2.061988 0.691351 6 7 0 1.549797 -1.027728 0.244571 7 7 0 -1.804648 2.767212 -0.434024 8 7 0 -3.459394 3.796917 0.716451 9 7 0 8.658840 1.024745 -1.636577 10 6 0 -1.565748 -0.222898 -0.161572 11 6 0 -0.892996 -1.582896 0.252930 12 6 0 -1.415601 0.814738 0.987750 13 6 0 -3.055721 -0.464761 -0.480787 14 6 0 -0.812165 -2.556027 -0.937845 15 6 0 0.477040 -1.409548 0.868935 16 6 0 -3.982341 -0.886131 0.477628 17 6 0 -3.551740 -0.273542 -1.776768 18 6 0 2.661873 -0.998342 1.069222 19 6 0 -5.325165 -1.110013 0.209113 20 6 0 -4.892064 -0.484888 -2.098817 21 6 0 -3.098220 2.692141 1.355892 22 6 0 2.418500 -1.377811 2.367874 23 6 0 -5.757559 -0.899974 -1.094943 24 6 0 3.956631 -0.573737 0.506021 25 6 0 -2.644431 3.793017 -0.370841 26 6 0 5.144525 -0.626838 1.257758 27 6 0 4.017471 -0.100188 -0.817002 28 6 0 6.353060 -0.216989 0.712708 29 6 0 5.221642 0.311486 -1.372653 30 6 0 6.400962 0.257159 -0.610502 31 6 0 7.646139 0.680565 -1.177002 32 1 0 -1.538382 -2.019037 1.020145 33 1 0 -0.354509 1.035426 1.120246 34 1 0 -1.822743 0.430934 1.922134 35 1 0 -0.157661 -2.153995 -1.712004 36 1 0 -1.802798 -2.726082 -1.366251 37 1 0 -0.411824 -3.517892 -0.606463 38 1 0 -1.048203 1.211324 -1.374147 39 1 0 -2.855284 0.042569 -2.543669 40 1 0 -6.003495 -1.434723 0.988432 41 1 0 -5.264132 -0.333684 -3.105529 42 1 0 -3.508995 2.321347 2.284215 43 1 0 3.106088 -1.434829 3.198598 44 1 0 -2.661754 4.559494 -1.133022 45 1 0 5.131273 -0.997322 2.277016 46 1 0 3.105100 -0.059157 -1.399495 47 1 0 7.262253 -0.263673 1.301974 48 1 0 5.256191 0.676404 -2.393411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452180 0.000000 3 F 8.784282 4.696821 0.000000 4 O 4.677165 4.290591 6.324110 0.000000 5 N 5.154114 3.639194 6.233220 2.962237 0.000000 6 N 2.575916 5.336140 8.759938 3.153266 4.809493 7 N 6.028763 4.779547 6.596982 2.819087 1.362466 8 N 7.238637 5.004851 6.436712 4.828353 2.198803 9 N 9.386316 12.864309 15.862036 9.577212 11.065125 10 C 3.913996 2.907556 5.695186 1.413946 2.498616 11 C 2.854369 3.106551 6.395267 2.405473 3.867241 12 C 3.741674 2.979263 6.415289 2.420813 1.457394 13 C 5.060290 2.382125 4.152396 2.432776 2.941946 14 C 3.922140 4.121283 6.425611 2.830785 5.065727 15 C 1.768676 4.152124 7.869495 3.053561 4.332392 16 C 5.258676 1.362891 3.601523 3.752986 3.499611 17 C 6.306644 3.629784 3.624796 2.761981 3.691669 18 C 2.553854 6.267316 10.024401 4.443869 5.680462 19 C 6.559374 2.343617 2.353500 4.887773 4.543040 20 C 7.444941 4.124197 2.363686 4.154203 4.692358 21 C 6.033152 3.839250 6.134775 4.237737 1.348212 22 C 1.725162 6.022666 10.194933 5.198716 5.927842 23 C 7.527844 3.602776 1.347671 5.014501 5.027681 24 C 3.999768 7.644743 11.187493 5.230918 6.615946 25 C 7.167350 5.412689 6.673388 4.066208 2.100386 26 C 4.726972 8.738220 12.493618 6.606457 7.756365 27 C 4.998792 8.071258 11.134779 4.935360 6.669425 28 C 6.104508 10.013430 13.602321 7.524846 8.763396 29 C 6.319029 9.435115 12.360535 6.103548 7.814066 30 C 6.796672 10.334354 13.549243 7.315209 8.795915 31 C 8.224625 11.726173 14.813098 8.539177 10.027848 32 H 2.780348 2.347074 6.088028 3.314504 4.133792 33 H 3.363497 3.908040 7.469810 2.602925 2.077326 34 H 3.462944 2.324439 6.380022 3.366365 2.063247 35 H 4.397754 4.978093 6.985522 2.543350 5.230444 36 H 4.790969 3.940517 5.497171 3.116130 5.220438 37 H 3.804564 4.626592 7.110719 3.860725 5.974872 38 H 5.275780 4.635068 6.441410 0.978159 2.472804 39 H 6.525184 4.506886 4.508298 2.339812 3.885957 40 H 6.951355 2.577763 2.616630 5.859613 5.242515 41 H 8.402802 5.207806 2.603410 4.774222 5.487415 42 H 5.928656 3.459157 6.149796 4.906807 2.136599 43 H 2.457605 6.834766 11.153398 6.246446 6.760841 44 H 8.105615 6.416846 7.177755 4.665981 3.141916 45 H 4.456542 8.713958 12.726830 7.108830 8.018244 46 H 4.929305 7.453961 10.216182 3.999412 6.004628 47 H 6.802891 10.870522 14.593565 8.565944 9.674608 48 H 7.141737 9.910849 12.482801 6.247771 8.104231 6 7 8 9 10 6 N 0.000000 7 N 5.110221 0.000000 8 N 6.970787 2.263200 0.000000 9 N 7.634779 10.675528 12.652007 0.000000 10 C 3.243351 3.011986 4.529430 10.405501 0.000000 11 C 2.505099 4.497383 5.978598 10.080059 1.572896 12 C 3.569395 2.446417 3.625477 10.412759 1.555691 13 C 4.696155 3.465980 4.445023 11.865303 1.542859 14 C 3.051667 5.438357 7.078447 10.149389 2.571766 15 C 1.298625 4.934483 6.528862 8.896360 2.577415 16 C 5.538855 4.349755 4.718204 12.958424 2.586189 17 C 5.538979 3.755193 4.774234 12.280206 2.560388 18 C 1.384784 6.032326 7.783885 6.883156 4.470900 19 C 6.875546 5.276413 5.274131 14.265908 3.880411 20 C 6.876315 4.783286 5.320914 13.642567 3.858229 21 C 6.056114 2.209697 1.326597 12.245959 3.626102 22 C 2.320694 6.547276 8.003415 7.794212 4.858617 23 C 7.430213 5.432363 5.533849 14.554396 4.347515 24 C 2.463192 6.725917 8.610710 5.408940 5.573638 25 C 6.419491 1.327217 1.358818 11.705953 4.163523 26 C 3.756239 7.916610 9.689688 4.843068 6.870621 27 C 2.841951 6.501210 8.569856 4.845562 5.622899 28 C 4.893647 8.761772 10.601684 3.518190 7.966927 29 C 4.229817 7.502024 9.585040 3.520330 6.915270 30 C 5.090765 8.582747 10.560176 2.596157 7.993777 31 C 6.488800 9.706878 11.688870 1.164144 9.311617 32 H 3.334825 5.009359 6.132523 10.968414 2.150190 33 H 2.941053 2.741850 4.174829 9.425532 2.166457 34 H 4.039299 3.318132 3.932192 11.085153 2.198949 35 H 2.830561 5.344537 7.225800 9.372340 2.848804 36 H 4.088893 5.571833 7.044960 11.116997 2.788076 37 H 3.282245 6.439893 8.033942 10.196746 3.519440 38 H 3.792520 1.968966 4.107279 9.712382 1.948123 39 H 5.322082 3.602515 5.008838 11.591485 2.721720 40 H 7.600736 6.108187 5.823785 15.097142 4.741795 41 H 7.624598 5.359152 5.909862 14.065997 4.728339 42 H 6.400612 3.239201 2.153520 12.849513 4.028805 43 H 3.363636 7.414069 8.754300 7.762826 5.880950 44 H 7.131057 2.106064 2.153673 11.870293 5.001621 45 H 4.118098 8.344367 9.960906 5.643464 7.169138 46 H 2.461717 5.746836 7.901843 5.663486 4.834882 47 H 5.859525 9.716412 11.479763 3.499365 8.948589 48 H 4.858021 7.620113 9.765771 3.503164 7.233858 11 12 13 14 15 11 C 0.000000 12 C 2.561586 0.000000 13 C 2.542822 2.546313 0.000000 14 C 1.539956 3.928627 3.100942 0.000000 15 C 1.512121 2.922953 3.898047 2.498183 0.000000 16 C 3.174905 3.121111 1.398118 3.852549 4.507012 17 C 3.592075 3.659236 1.400774 3.663168 4.951901 18 C 3.693932 4.463148 5.947951 4.303910 2.232197 19 C 4.457539 4.426695 2.458187 4.875821 5.847278 20 C 4.767481 4.827185 2.447566 4.720492 6.204016 21 C 4.935127 2.547818 3.652564 6.166891 5.462917 22 C 3.934597 4.627348 6.238239 4.770029 2.452977 23 C 5.093831 5.111794 2.804732 5.217673 6.556424 24 C 4.959974 5.569632 7.082284 5.362429 3.596922 25 C 5.688326 3.496561 4.279009 6.632424 6.192520 26 C 6.194787 6.722076 8.384083 6.635104 4.748604 27 C 5.239835 5.797629 7.090558 5.419515 4.134183 28 C 7.387992 7.841696 9.487412 7.715950 5.997851 29 C 6.604544 7.062419 8.361383 6.694663 5.522493 30 C 7.571865 7.997747 9.485086 7.749218 6.329258 31 C 8.949011 9.317687 10.785467 9.059560 7.742766 32 H 1.093325 2.836618 2.640243 2.156264 2.110986 33 H 2.810305 1.091867 3.480001 4.164579 2.594712 34 H 2.776001 1.089102 2.845441 4.257075 3.128195 35 H 2.174359 4.205289 3.573256 1.090563 2.760125 36 H 2.180908 4.269501 2.732661 1.092613 3.453545 37 H 2.171243 4.724486 4.040742 1.093285 2.722497 38 H 3.237149 2.422978 2.763600 3.799869 3.771837 39 H 3.783342 3.890996 2.133786 3.675011 4.985869 40 H 5.165280 5.109681 3.433482 5.649582 6.481685 41 H 5.652133 5.734544 3.432715 5.427492 7.065047 42 H 5.119833 2.886692 3.951341 6.437651 5.640131 43 H 4.969059 5.513081 7.242015 5.806888 3.512814 44 H 6.540514 4.480376 5.081708 7.354571 7.034865 45 H 6.382135 6.914285 8.655401 6.934649 4.880012 46 H 4.586618 5.186460 6.242136 4.668238 3.725055 47 H 8.327601 8.750249 10.472787 8.687227 6.894902 48 H 7.065413 7.480922 8.605131 7.027960 6.150966 16 17 18 19 20 16 C 0.000000 17 C 2.375496 0.000000 18 C 6.671443 6.872698 0.000000 19 C 1.387588 2.790778 8.033992 0.000000 20 C 2.761641 1.394579 8.207440 2.430000 0.000000 21 C 3.789070 4.337570 6.846935 4.553105 5.024580 22 C 6.692200 7.351275 1.374673 8.043402 8.613535 23 C 2.371617 2.392266 8.693683 1.389836 1.388935 24 C 7.945166 7.853463 1.474409 9.302015 9.224558 25 C 4.940073 4.397356 7.292994 5.618041 5.132078 26 C 9.163816 9.217277 2.517364 10.533163 10.583944 27 C 8.141914 7.631786 2.490415 9.452910 9.009487 28 C 10.359707 10.213019 3.789786 11.723141 11.594363 29 C 9.464202 8.802147 3.772376 10.759079 10.170967 30 C 10.502576 10.034844 4.287020 11.833975 11.414821 31 C 11.849636 11.254445 5.719017 13.167468 12.625947 32 H 2.747860 3.863041 4.322773 3.977916 4.829981 33 H 4.155297 4.508699 3.638321 5.490035 5.767418 34 H 2.912923 4.143380 4.783521 4.192364 5.140769 35 H 4.585863 3.880731 4.125593 5.611032 5.034890 36 H 3.396426 3.040111 5.371210 4.183362 3.886279 37 H 4.566181 4.664171 4.313197 5.532085 5.612377 38 H 4.054325 2.938474 4.961586 5.117394 4.263513 39 H 3.355737 1.083104 6.676488 3.873831 2.150483 40 H 2.155676 3.873729 8.676725 1.083008 3.415929 41 H 3.845413 2.168296 8.982865 3.404888 1.083866 42 H 3.711567 4.819426 7.111692 4.402131 5.385054 43 H 7.612527 8.392230 2.218578 8.951454 9.640301 44 H 5.830349 4.956281 8.005025 6.406122 5.599360 45 H 9.290216 9.609981 2.748946 10.659550 10.948871 46 H 7.378299 6.670968 2.678261 8.646461 8.038963 47 H 11.291939 11.243718 4.664484 12.663085 12.623064 48 H 9.799737 8.880444 4.639513 11.042169 10.218731 21 22 23 24 25 21 C 0.000000 22 C 6.929850 0.000000 23 C 5.097250 8.891984 0.000000 24 C 7.820432 2.545364 9.850634 0.000000 25 C 2.097488 7.737654 5.678032 7.963130 0.000000 26 C 8.886400 3.037685 11.156399 1.406777 9.102488 27 C 7.946800 3.785824 9.811632 1.406535 7.728975 28 C 9.909763 4.423555 12.263815 2.431637 9.910049 29 C 9.073730 4.970198 11.049326 2.431725 8.660242 30 C 10.001515 5.234869 12.223063 2.812786 9.714878 31 C 11.220661 6.643137 13.496812 4.244798 10.781145 32 H 4.974034 4.229003 4.850500 5.705119 6.077676 33 H 3.213749 3.881993 6.151892 4.642479 3.882189 34 H 2.657166 4.632320 5.133892 6.034559 4.151687 35 H 6.445456 4.887174 5.771671 4.933989 6.584048 36 H 6.200428 5.794901 4.364448 6.427208 6.648145 37 H 7.045004 4.630050 5.972352 5.384150 7.647839 38 H 3.721357 5.720522 5.168516 5.636474 3.196827 39 H 4.720786 7.345307 3.377927 7.488833 4.339527 40 H 5.060302 8.534407 2.164924 10.008902 6.360833 41 H 5.809566 9.490584 2.146301 9.905725 5.600982 42 H 1.080745 6.987559 5.181858 8.202382 3.156360 43 H 7.675994 1.079875 9.863305 2.952097 8.552177 44 H 3.142005 8.562526 6.276244 8.534608 1.081067 45 H 9.065603 2.740833 11.399397 2.166941 9.508947 46 H 7.324137 4.050104 8.907662 2.149625 6.996748 47 H 10.774003 5.083246 13.253890 3.414208 10.835010 48 H 9.376388 5.911186 11.201503 3.414441 8.730630 26 27 28 29 30 26 C 0.000000 27 C 2.419140 0.000000 28 C 1.387664 2.794392 0.000000 29 C 2.793826 1.388615 2.430663 0.000000 30 C 2.418776 2.418960 1.406412 1.405212 0.000000 31 C 3.727658 3.729129 2.459403 2.460220 1.432013 32 H 6.830514 6.158295 8.100417 7.540208 8.418626 33 H 5.746426 4.914953 6.835650 6.150781 7.016949 34 H 7.078355 6.472485 8.290131 7.777741 8.606612 35 H 6.266168 4.738236 7.212538 5.927112 7.074073 36 H 7.717353 6.408785 8.782689 7.653079 8.761995 37 H 6.535023 5.598543 7.641978 6.854715 7.788779 38 H 6.975360 5.262274 7.821364 6.334088 7.548751 39 H 8.882336 7.087773 9.770617 8.165802 9.458397 40 H 11.180499 10.269389 12.419474 11.602916 12.620998 41 H 11.290011 9.562428 12.229133 10.647561 11.943562 42 H 9.199393 8.492884 10.304024 9.676583 10.528414 43 H 2.928299 4.328618 4.266804 5.331184 5.313027 44 H 9.672221 8.150126 10.367660 8.958288 10.045692 45 H 1.084583 3.408570 2.132777 3.878302 3.394641 46 H 3.397427 1.083238 3.877571 2.148918 3.403715 47 H 2.149097 3.878840 1.084457 3.412995 2.161169 48 H 3.878394 2.150020 3.413099 1.084576 2.159869 31 32 33 34 35 31 C 0.000000 32 H 9.821951 0.000000 33 H 8.331486 3.277394 0.000000 34 H 9.966277 2.626177 1.778804 0.000000 35 H 8.319870 3.064187 4.269987 4.760390 0.000000 36 H 10.046067 2.502940 4.735941 4.558577 1.775755 37 H 9.104028 2.482248 4.870063 4.896706 1.773988 38 H 8.712758 4.050696 2.595023 3.474822 3.497511 39 H 10.609180 4.322640 4.545757 4.600040 3.576832 40 H 13.981275 4.503294 6.166850 4.672383 6.479466 41 H 13.092861 5.808856 6.620878 6.140455 5.597454 42 H 11.794457 4.931544 3.599889 2.558947 6.872401 43 H 6.650777 5.163144 4.732593 5.422527 5.939971 44 H 11.013659 7.012500 4.776992 5.204125 7.188646 45 H 4.590217 6.863522 5.963555 7.108038 6.724804 46 H 4.606270 5.590859 4.417704 5.962973 3.889937 47 H 2.680350 8.978413 7.728891 9.132592 8.228761 48 H 2.681701 8.067464 6.629830 8.294305 6.146972 36 37 38 39 40 36 H 0.000000 37 H 1.771736 0.000000 38 H 4.009069 4.833198 0.000000 39 H 3.187392 4.732879 2.449349 0.000000 40 H 4.985779 6.176574 6.094117 4.956749 0.000000 41 H 4.552965 6.318972 4.812358 2.501959 4.303425 42 H 6.458603 7.214237 4.546566 5.378534 4.691444 43 H 6.826590 5.585100 6.720882 8.407989 9.373864 44 H 7.339742 8.401406 3.724504 4.736031 7.183205 45 H 8.021430 6.737482 7.509663 9.386451 11.217613 46 H 5.585790 4.996049 4.343350 6.070062 9.516348 47 H 9.765143 8.551230 8.854430 10.828080 13.321026 48 H 7.903245 7.274042 6.408621 8.137589 11.944632 41 42 43 44 45 41 H 0.000000 42 H 6.259316 0.000000 43 H 10.536371 7.661872 0.000000 44 H 5.882715 4.171885 9.378850 0.000000 45 H 11.725044 9.255693 2.267621 10.160602 0.000000 46 H 8.545757 7.936169 4.799472 7.393210 4.301426 47 H 13.279356 11.120563 4.716196 11.299472 2.455610 48 H 10.592666 10.070477 6.352229 8.908469 4.962846 46 47 48 46 H 0.000000 47 H 4.962024 0.000000 48 H 2.481151 4.308584 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704122 0.0622240 0.0589777 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1035715920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.002278 -0.001989 0.002540 Rot= 1.000000 0.000023 0.000023 0.000036 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1634 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2092 121. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43548106 A.U. after 10 cycles NFock= 10 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 -0.000153983 -0.000002577 -0.000030813 2 9 0.000148675 0.000129675 0.000026528 3 9 0.000078255 0.000007805 0.000036445 4 8 0.000064371 0.000526074 0.000048099 5 7 0.000012060 0.000074619 -0.000322795 6 7 0.000099928 0.000030541 0.000097837 7 7 0.000411308 -0.000337801 -0.000009670 8 7 -0.000115248 -0.000057364 0.000073617 9 7 -0.000166549 -0.000046214 0.000079938 10 6 0.000027965 -0.000161599 0.000205980 11 6 0.000033802 0.000111740 -0.000200598 12 6 -0.000229248 0.000072145 -0.000184064 13 6 0.000043810 -0.000012288 -0.000186760 14 6 0.000033553 0.000099161 0.000000612 15 6 0.000205362 -0.000064405 0.000054411 16 6 0.000066408 -0.000026470 0.000024719 17 6 0.000118158 -0.000018904 0.000141306 18 6 -0.000093836 0.000089664 -0.000188965 19 6 -0.000036172 0.000009984 -0.000105386 20 6 -0.000065517 -0.000050989 0.000077904 21 6 0.000173899 0.000434428 -0.000226218 22 6 -0.000036115 -0.000042325 0.000037097 23 6 -0.000091517 0.000012495 -0.000064148 24 6 0.000022166 0.000021257 -0.000106616 25 6 -0.000112016 -0.000311723 0.000351849 26 6 -0.000085978 0.000067400 -0.000196311 27 6 -0.000094262 -0.000110920 0.000238179 28 6 -0.000167680 0.000034439 -0.000182954 29 6 0.000124749 -0.000060758 0.000262456 30 6 0.000026786 0.000008415 0.000023448 31 6 0.000337014 0.000092097 -0.000147846 32 1 -0.000035488 -0.000049566 0.000064935 33 1 0.000050986 -0.000115650 -0.000008672 34 1 -0.000139049 -0.000104895 0.000124526 35 1 -0.000015979 0.000052581 0.000066929 36 1 -0.000096973 0.000036761 -0.000023740 37 1 0.000011961 -0.000036750 0.000020007 38 1 -0.000260378 -0.000278645 0.000047314 39 1 0.000054012 -0.000028302 0.000012264 40 1 0.000014172 0.000004216 -0.000028530 41 1 -0.000001561 -0.000004817 0.000042029 42 1 -0.000084057 0.000022317 0.000018074 43 1 -0.000022303 0.000003021 -0.000029960 44 1 -0.000014036 0.000016481 0.000037580 45 1 -0.000024108 -0.000029073 0.000050891 46 1 -0.000120445 -0.000038298 0.000025727 47 1 0.000047647 0.000029792 -0.000063746 48 1 0.000055454 0.000003220 0.000017095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526074 RMS 0.000131817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547047 RMS 0.000122326 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.64D-05 DEPred=-4.21D-05 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 4.2426D-01 2.7162D-01 Trust test= 6.27D-01 RLast= 9.05D-02 DXMaxT set to 2.72D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00230 0.00241 0.00602 0.00649 0.00828 Eigenvalues --- 0.00911 0.01101 0.01158 0.01396 0.01575 Eigenvalues --- 0.01582 0.01653 0.01655 0.01713 0.01736 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02237 0.02243 0.02311 0.02429 Eigenvalues --- 0.02474 0.02499 0.02772 0.03742 0.04685 Eigenvalues --- 0.04834 0.04956 0.05420 0.05518 0.05610 Eigenvalues --- 0.05804 0.06517 0.06822 0.09351 0.12731 Eigenvalues --- 0.13549 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16203 0.16976 Eigenvalues --- 0.17052 0.18373 0.19143 0.21386 0.22092 Eigenvalues --- 0.22434 0.22796 0.23231 0.23611 0.23831 Eigenvalues --- 0.24010 0.24287 0.24623 0.24798 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25419 Eigenvalues --- 0.25631 0.26731 0.27169 0.27645 0.28112 Eigenvalues --- 0.28545 0.29148 0.31279 0.32033 0.34419 Eigenvalues --- 0.34508 0.34527 0.34603 0.34772 0.35080 Eigenvalues --- 0.35237 0.35362 0.35420 0.35438 0.35532 Eigenvalues --- 0.35586 0.35608 0.35645 0.35865 0.35890 Eigenvalues --- 0.36022 0.37627 0.40648 0.41122 0.41764 Eigenvalues --- 0.42349 0.42464 0.43239 0.44685 0.45038 Eigenvalues --- 0.45888 0.46100 0.46459 0.46669 0.46849 Eigenvalues --- 0.47096 0.47545 0.47671 0.48481 0.50307 Eigenvalues --- 0.51597 0.51991 0.53745 0.54409 0.57757 Eigenvalues --- 0.60218 0.64342 1.25294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.05196417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04654 0.14519 0.16987 0.63840 Iteration 1 RMS(Cart)= 0.01665675 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00009927 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34231 -0.00010 0.00202 -0.00252 -0.00051 3.34180 R2 3.26008 0.00008 0.00188 -0.00210 -0.00022 3.25986 R3 2.57549 0.00005 0.00149 -0.00168 -0.00020 2.57529 R4 2.54673 -0.00008 -0.00289 0.00331 0.00042 2.54715 R5 2.67197 -0.00009 -0.00279 0.00296 0.00017 2.67214 R6 1.84845 -0.00023 -0.00036 0.00029 -0.00008 1.84838 R7 2.57469 -0.00033 -0.00079 0.00040 -0.00039 2.57429 R8 2.75408 -0.00025 -0.00159 0.00167 0.00008 2.75416 R9 2.54775 0.00007 0.00195 -0.00205 -0.00010 2.54765 R10 2.45404 -0.00012 -0.00206 0.00227 0.00021 2.45426 R11 2.61686 -0.00028 -0.00120 0.00093 -0.00027 2.61659 R12 2.50808 0.00007 0.00057 -0.00051 0.00005 2.50813 R13 2.50691 -0.00033 -0.00273 0.00269 -0.00005 2.50686 R14 2.56779 -0.00010 -0.00112 0.00108 -0.00004 2.56775 R15 2.19991 -0.00019 -0.00053 0.00053 0.00000 2.19992 R16 2.97234 -0.00025 0.00060 -0.00169 -0.00109 2.97125 R17 2.93983 -0.00032 -0.00036 -0.00022 -0.00058 2.93925 R18 2.91558 -0.00032 -0.00048 0.00017 -0.00031 2.91528 R19 2.91010 -0.00015 -0.00040 0.00020 -0.00020 2.90989 R20 2.85749 -0.00007 -0.00068 0.00053 -0.00015 2.85734 R21 2.06608 0.00009 0.00108 -0.00102 0.00007 2.06615 R22 2.06333 0.00003 0.00018 -0.00011 0.00007 2.06340 R23 2.05810 0.00020 0.00050 -0.00037 0.00013 2.05824 R24 2.64206 -0.00019 -0.00079 0.00083 0.00003 2.64209 R25 2.64708 -0.00023 -0.00042 0.00019 -0.00023 2.64685 R26 2.06087 -0.00004 -0.00036 0.00043 0.00007 2.06094 R27 2.06474 0.00009 0.00027 -0.00024 0.00003 2.06477 R28 2.06601 0.00004 0.00019 -0.00014 0.00005 2.06606 R29 2.62216 0.00004 -0.00021 0.00033 0.00012 2.62228 R30 2.63537 0.00007 -0.00037 0.00052 0.00015 2.63552 R31 2.04677 0.00002 0.00023 -0.00022 0.00000 2.04677 R32 2.59775 0.00010 -0.00001 0.00019 0.00018 2.59793 R33 2.78623 -0.00005 -0.00009 -0.00004 -0.00013 2.78610 R34 2.62641 -0.00004 0.00038 -0.00055 -0.00016 2.62625 R35 2.04659 -0.00003 -0.00007 0.00002 -0.00005 2.04654 R36 2.62471 -0.00005 0.00028 -0.00042 -0.00014 2.62457 R37 2.04821 -0.00004 0.00001 -0.00009 -0.00008 2.04813 R38 2.04231 0.00004 0.00038 -0.00042 -0.00004 2.04227 R39 2.04067 -0.00004 -0.00007 -0.00001 -0.00007 2.04060 R40 2.65842 -0.00014 -0.00118 0.00120 0.00002 2.65844 R41 2.65797 -0.00032 -0.00076 0.00037 -0.00039 2.65757 R42 2.04292 -0.00001 -0.00007 -0.00001 -0.00008 2.04284 R43 2.62231 0.00008 0.00004 0.00010 0.00014 2.62244 R44 2.04956 0.00006 0.00067 -0.00070 -0.00003 2.04953 R45 2.62410 0.00016 0.00015 0.00007 0.00022 2.62432 R46 2.04702 0.00009 0.00043 -0.00033 0.00010 2.04713 R47 2.65773 -0.00020 -0.00077 0.00059 -0.00018 2.65755 R48 2.04933 0.00000 0.00025 -0.00029 -0.00004 2.04928 R49 2.65547 -0.00013 -0.00058 0.00049 -0.00009 2.65538 R50 2.04955 -0.00001 0.00025 -0.00034 -0.00009 2.04946 R51 2.70611 0.00019 0.00098 -0.00085 0.00014 2.70625 A1 1.55649 -0.00013 -0.00144 0.00131 -0.00013 1.55636 A2 1.87902 -0.00036 0.00103 -0.00223 -0.00120 1.87782 A3 2.09993 -0.00055 -0.00086 0.00031 -0.00055 2.09937 A4 1.90607 0.00015 -0.00078 0.00115 0.00037 1.90644 A5 2.27683 0.00040 0.00162 -0.00143 0.00018 2.27701 A6 1.96418 0.00002 0.00126 -0.00165 -0.00039 1.96379 A7 1.79209 -0.00030 -0.00074 -0.00030 -0.00104 1.79105 A8 1.79263 -0.00021 -0.00046 -0.00080 -0.00126 1.79137 A9 1.87046 0.00012 0.00063 -0.00099 -0.00036 1.87010 A10 1.90449 -0.00019 -0.00030 -0.00045 -0.00074 1.90374 A11 1.93123 0.00001 0.00002 0.00015 0.00017 1.93139 A12 1.91850 0.00013 0.00088 -0.00087 0.00001 1.91851 A13 1.90925 -0.00012 -0.00214 0.00287 0.00073 1.90999 A14 1.92903 0.00005 0.00091 -0.00073 0.00018 1.92921 A15 1.94450 -0.00017 -0.00231 0.00222 -0.00009 1.94441 A16 1.97769 -0.00001 -0.00104 0.00038 -0.00066 1.97703 A17 1.85185 0.00007 0.00052 -0.00013 0.00039 1.85223 A18 1.91760 0.00009 -0.00050 0.00039 -0.00011 1.91749 A19 1.89813 0.00002 0.00271 -0.00248 0.00023 1.89836 A20 1.86993 -0.00001 0.00098 -0.00068 0.00031 1.87024 A21 1.95483 -0.00037 -0.00004 -0.00071 -0.00074 1.95409 A22 1.89013 -0.00000 0.00055 -0.00086 -0.00031 1.88982 A23 1.87367 0.00032 0.00138 -0.00064 0.00074 1.87441 A24 1.89469 0.00001 -0.00288 0.00264 -0.00025 1.89444 A25 1.94196 0.00007 -0.00008 0.00058 0.00050 1.94246 A26 1.90754 -0.00002 0.00117 -0.00112 0.00005 1.90759 A27 2.14773 -0.00033 0.00073 -0.00108 -0.00035 2.14739 A28 2.10829 0.00020 -0.00090 0.00115 0.00025 2.10854 A29 2.02715 0.00013 0.00015 -0.00006 0.00010 2.02724 A30 1.92565 -0.00011 -0.00390 0.00410 0.00020 1.92585 A31 1.93259 -0.00005 0.00010 -0.00015 -0.00005 1.93254 A32 1.91857 0.00002 0.00093 -0.00094 -0.00001 1.91855 A33 1.89988 0.00006 0.00097 -0.00106 -0.00009 1.89979 A34 1.89625 0.00005 0.00123 -0.00136 -0.00013 1.89611 A35 1.89011 0.00003 0.00078 -0.00070 0.00008 1.89020 A36 1.97833 0.00013 0.00026 0.00014 0.00040 1.97873 A37 2.10702 0.00003 0.00113 -0.00138 -0.00025 2.10676 A38 2.19727 -0.00015 -0.00127 0.00116 -0.00011 2.19717 A39 2.08136 -0.00020 -0.00038 0.00028 -0.00010 2.08126 A40 2.03983 0.00023 0.00038 -0.00021 0.00017 2.04000 A41 2.16199 -0.00003 0.00000 -0.00007 -0.00007 2.16192 A42 2.13328 -0.00008 -0.00039 0.00036 -0.00003 2.13325 A43 2.05696 -0.00001 -0.00278 0.00312 0.00034 2.05730 A44 2.09292 0.00009 0.00317 -0.00348 -0.00031 2.09261 A45 1.99824 -0.00003 -0.00068 0.00076 0.00008 1.99831 A46 2.07585 -0.00021 -0.00205 0.00175 -0.00030 2.07555 A47 2.20909 0.00024 0.00273 -0.00250 0.00022 2.20931 A48 2.04683 -0.00001 0.00071 -0.00080 -0.00009 2.04675 A49 2.11211 0.00001 0.00032 -0.00034 -0.00002 2.11208 A50 2.12425 -0.00000 -0.00103 0.00114 0.00011 2.12435 A51 2.06835 0.00003 0.00111 -0.00119 -0.00008 2.06827 A52 2.12148 0.00000 0.00084 -0.00098 -0.00014 2.12134 A53 2.09335 -0.00003 -0.00195 0.00217 0.00022 2.09357 A54 1.92993 0.00007 0.00090 -0.00036 0.00054 1.93047 A55 2.14357 0.00004 -0.00020 0.00026 0.00005 2.14363 A56 2.20965 -0.00011 -0.00067 0.00008 -0.00059 2.20906 A57 1.92751 0.00002 0.00061 -0.00056 0.00005 1.92756 A58 2.10514 -0.00001 0.00062 -0.00085 -0.00023 2.10490 A59 2.25053 -0.00001 -0.00122 0.00141 0.00018 2.25071 A60 2.06932 -0.00000 0.00063 -0.00075 -0.00012 2.06919 A61 2.08511 0.00004 0.00096 -0.00101 -0.00005 2.08506 A62 2.12876 -0.00004 -0.00159 0.00176 0.00017 2.12893 A63 2.12531 0.00024 0.00186 -0.00146 0.00041 2.12572 A64 2.08776 -0.00018 -0.00185 0.00162 -0.00022 2.08754 A65 2.07011 -0.00006 -0.00002 -0.00017 -0.00018 2.06993 A66 2.00402 0.00029 0.00108 0.00031 0.00139 2.00542 A67 2.12300 -0.00011 -0.00013 -0.00049 -0.00061 2.12238 A68 2.15616 -0.00018 -0.00096 0.00018 -0.00078 2.15538 A69 2.11107 0.00004 0.00012 -0.00002 0.00009 2.11116 A70 2.09990 -0.00005 -0.00088 0.00088 0.00000 2.09990 A71 2.07220 0.00000 0.00076 -0.00085 -0.00010 2.07210 A72 2.11030 -0.00001 -0.00102 0.00114 0.00012 2.11043 A73 2.07388 -0.00009 -0.00224 0.00224 -0.00001 2.07387 A74 2.09900 0.00011 0.00326 -0.00338 -0.00012 2.09889 A75 2.09299 0.00010 0.00109 -0.00101 0.00007 2.09306 A76 2.09904 0.00004 0.00122 -0.00120 0.00002 2.09906 A77 2.09115 -0.00014 -0.00230 0.00221 -0.00009 2.09106 A78 2.09357 0.00015 0.00204 -0.00196 0.00008 2.09365 A79 2.09899 -0.00002 0.00032 -0.00036 -0.00003 2.09896 A80 2.09063 -0.00013 -0.00236 0.00231 -0.00005 2.09058 A81 2.08833 -0.00021 -0.00220 0.00202 -0.00019 2.08814 A82 2.09612 0.00009 0.00066 -0.00053 0.00012 2.09624 A83 2.09874 0.00012 0.00155 -0.00148 0.00006 2.09880 A84 3.14070 -0.00000 -0.00033 0.00030 -0.00002 3.14068 A85 3.14136 -0.00002 -0.00030 0.00016 -0.00013 3.14123 D1 0.00652 -0.00000 -0.00035 0.00018 -0.00017 0.00636 D2 3.11410 0.00003 0.00352 -0.00250 0.00101 3.11511 D3 -0.00420 0.00001 0.00024 -0.00046 -0.00022 -0.00441 D4 3.13278 0.00000 0.00040 -0.00060 -0.00019 3.13259 D5 -2.78109 -0.00020 0.00485 -0.00678 -0.00193 -2.78302 D6 -0.70443 -0.00008 0.00609 -0.00863 -0.00253 -0.70696 D7 1.42170 -0.00013 0.00705 -0.00973 -0.00269 1.41901 D8 3.11652 -0.00002 -0.00150 0.00188 0.00038 3.11690 D9 0.00088 -0.00006 -0.00084 0.00124 0.00040 0.00128 D10 -0.99982 0.00008 -0.00454 0.00785 0.00330 -0.99652 D11 1.08898 -0.00013 -0.00778 0.01012 0.00235 1.09133 D12 -3.13646 0.00001 -0.00535 0.00800 0.00265 -3.13381 D13 2.10956 0.00012 -0.00542 0.00870 0.00327 2.11284 D14 -2.08482 -0.00010 -0.00866 0.01097 0.00232 -2.08250 D15 -0.02708 0.00005 -0.00623 0.00885 0.00262 -0.02446 D16 -0.00591 0.00007 0.00091 -0.00113 -0.00022 -0.00613 D17 -3.13910 -0.00000 -0.00163 0.00130 -0.00033 -3.13943 D18 -3.11806 0.00004 0.00172 -0.00190 -0.00018 -3.11823 D19 0.03194 -0.00003 -0.00082 0.00053 -0.00029 0.03165 D20 -0.00693 -0.00000 0.00035 0.00016 0.00051 -0.00642 D21 -3.11242 -0.00004 -0.00381 0.00307 -0.00074 -3.11317 D22 0.00366 0.00000 -0.00016 -0.00053 -0.00069 0.00296 D23 -3.13337 -0.00000 -0.00004 -0.00024 -0.00028 -3.13364 D24 0.00443 0.00003 0.00052 -0.00099 -0.00047 0.00396 D25 -3.14140 0.00001 -0.00061 0.00041 -0.00020 3.14159 D26 0.00800 -0.00005 -0.00055 0.00048 -0.00007 0.00793 D27 3.14080 0.00003 0.00211 -0.00206 0.00005 3.14085 D28 -0.00786 0.00001 0.00000 0.00035 0.00035 -0.00751 D29 3.13807 0.00003 0.00115 -0.00108 0.00007 3.13814 D30 -0.90841 -0.00005 0.00384 0.00109 0.00493 -0.90348 D31 1.26468 -0.00006 0.00056 0.00365 0.00421 1.26888 D32 -2.97151 -0.00003 0.00152 0.00295 0.00447 -2.96704 D33 -2.97600 0.00003 0.00335 0.00268 0.00603 -2.96997 D34 -0.80292 0.00002 0.00006 0.00524 0.00531 -0.79761 D35 1.24408 0.00005 0.00102 0.00454 0.00557 1.24965 D36 1.18608 -0.00004 0.00303 0.00230 0.00533 1.19142 D37 -2.92401 -0.00005 -0.00025 0.00486 0.00461 -2.91941 D38 -0.87702 -0.00002 0.00071 0.00416 0.00487 -0.87215 D39 1.16833 -0.00038 -0.01272 -0.00422 -0.01694 1.15139 D40 -0.91780 -0.00015 -0.01150 -0.00444 -0.01594 -0.93374 D41 -3.01759 -0.00017 -0.01104 -0.00512 -0.01616 -3.03375 D42 -3.06836 -0.00027 -0.01163 -0.00619 -0.01781 -3.08617 D43 1.12870 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0.00001 0.00207 -0.00299 -0.00092 1.05519 D62 -1.03160 -0.00002 0.00043 -0.00142 -0.00099 -1.03259 D63 1.96584 0.00006 0.00046 -0.00134 -0.00088 1.96496 D64 -1.21431 0.00010 0.00488 -0.00441 0.00047 -1.21384 D65 -2.12975 -0.00009 -0.00375 0.00217 -0.00157 -2.13132 D66 0.97329 -0.00005 0.00067 -0.00090 -0.00023 0.97307 D67 -0.07055 -0.00002 -0.00022 -0.00096 -0.00118 -0.07173 D68 3.03249 0.00002 0.00420 -0.00403 0.00017 3.03266 D69 0.00050 0.00006 0.00240 -0.00198 0.00043 0.00092 D70 -3.14042 0.00001 0.00230 -0.00233 -0.00003 -3.14045 D71 3.13686 0.00006 -0.00051 0.00077 0.00026 3.13713 D72 -0.00406 0.00000 -0.00061 0.00042 -0.00019 -0.00425 D73 3.14018 -0.00001 -0.00252 0.00257 0.00005 3.14023 D74 0.00617 0.00001 -0.00237 0.00291 0.00055 0.00672 D75 0.00369 -0.00001 0.00031 -0.00010 0.00021 0.00390 D76 -3.13032 0.00002 0.00046 0.00024 0.00071 -3.12962 D77 -3.13940 -0.00006 0.00030 -0.00072 -0.00042 -3.13982 D78 0.00260 -0.00004 0.00018 -0.00056 -0.00037 0.00222 D79 0.00154 0.00000 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-0.00016 0.00031 0.00015 3.14144 D98 -0.00185 -0.00000 -0.00038 0.00027 -0.00011 -0.00197 D99 -0.00134 -0.00000 0.00035 -0.00037 -0.00002 -0.00136 D100 3.13870 -0.00000 0.00013 -0.00042 -0.00028 3.13841 D101 -3.13630 0.00000 0.00054 -0.00068 -0.00014 -3.13644 D102 0.01239 0.00000 0.00113 -0.00127 -0.00014 0.01225 D103 0.00444 0.00000 0.00019 -0.00017 0.00002 0.00447 D104 -3.13006 0.00000 0.00079 -0.00076 0.00003 -3.13003 D105 3.13719 -0.00000 -0.00067 0.00080 0.00013 3.13732 D106 -0.00235 -0.00000 -0.00079 0.00089 0.00010 -0.00225 D107 -0.00357 -0.00000 -0.00034 0.00031 -0.00003 -0.00360 D108 3.14008 -0.00001 -0.00046 0.00039 -0.00007 3.14001 D109 -0.00233 0.00000 0.00009 -0.00010 -0.00001 -0.00233 D110 -3.14048 0.00000 0.00023 -0.00020 0.00003 -3.14045 D111 3.13229 -0.00000 -0.00050 0.00049 -0.00001 3.13228 D112 -0.00587 -0.00000 -0.00036 0.00039 0.00003 -0.00584 D113 0.00059 0.00000 0.00020 -0.00017 0.00003 0.00062 D114 -3.13981 -0.00000 0.00004 -0.00010 -0.00006 -3.13987 D115 3.14010 0.00000 0.00031 -0.00025 0.00006 3.14016 D116 -0.00030 0.00000 0.00016 -0.00018 -0.00003 -0.00033 D117 -0.00074 -0.00000 -0.00023 0.00023 0.00000 -0.00074 D118 -3.14114 0.00000 -0.00004 0.00015 0.00011 -3.14103 D119 3.13743 -0.00000 -0.00036 0.00033 -0.00003 3.13740 D120 -0.00297 0.00000 -0.00017 0.00024 0.00007 -0.00290 D121 0.00160 0.00000 0.00009 -0.00010 -0.00001 0.00159 D122 -3.14119 -0.00000 -0.00011 -0.00001 -0.00012 -3.14130 D123 -3.14118 0.00000 0.00025 -0.00017 0.00008 -3.14111 D124 -0.00078 0.00000 0.00005 -0.00008 -0.00003 -0.00081 Item Value Threshold Converged? Maximum Force 0.000547 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.116009 0.000006 NO RMS Displacement 0.016673 0.000004 NO Predicted change in Energy=-1.990703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750399 -1.801625 2.567000 2 9 0 -3.569589 -1.086529 1.766712 3 9 0 -7.065846 -1.112455 -1.369646 4 8 0 -0.889333 0.246458 -1.305929 5 7 0 -2.091241 2.059873 0.687945 6 7 0 1.545287 -1.029634 0.241399 7 7 0 -1.771261 2.759191 -0.436472 8 7 0 -3.418953 3.812918 0.704328 9 7 0 8.649572 1.049482 -1.626467 10 6 0 -1.570571 -0.230320 -0.162212 11 6 0 -0.896097 -1.590834 0.245551 12 6 0 -1.416243 0.803811 0.989298 13 6 0 -3.061454 -0.470711 -0.477481 14 6 0 -0.811977 -2.557094 -0.950442 15 6 0 0.473081 -1.417441 0.863251 16 6 0 -3.987218 -0.883607 0.485464 17 6 0 -3.559295 -0.287112 -1.773733 18 6 0 2.656283 -1.001160 1.067299 19 6 0 -5.331112 -1.106134 0.220876 20 6 0 -4.900781 -0.497444 -2.091934 21 6 0 -3.075759 2.703925 1.346315 22 6 0 2.412466 -1.386681 2.364183 23 6 0 -5.765280 -0.903691 -1.083699 24 6 0 3.950300 -0.570636 0.507074 25 6 0 -2.597617 3.796155 -0.378010 26 6 0 5.137810 -0.622519 1.259520 27 6 0 4.010883 -0.092577 -0.814116 28 6 0 6.345582 -0.207101 0.716813 29 6 0 5.214304 0.324721 -1.367475 30 6 0 6.393203 0.271571 -0.604674 31 6 0 7.637580 0.700622 -1.168861 32 1 0 -1.541185 -2.032486 1.009908 33 1 0 -0.353447 1.011241 1.129617 34 1 0 -1.834916 0.424381 1.920449 35 1 0 -0.158438 -2.149023 -1.722307 36 1 0 -1.801992 -2.727706 -1.380095 37 1 0 -0.408817 -3.519567 -0.624199 38 1 0 -1.058938 1.207505 -1.371798 39 1 0 -2.863646 0.021663 -2.544347 40 1 0 -6.008733 -1.424054 1.003572 41 1 0 -5.274152 -0.352246 -3.099003 42 1 0 -3.496756 2.339638 2.272609 43 1 0 3.099078 -1.445232 3.195558 44 1 0 -2.600364 4.562056 -1.140901 45 1 0 5.124971 -0.996415 2.277518 46 1 0 3.098879 -0.052450 -1.397350 47 1 0 7.254427 -0.252953 1.306638 48 1 0 5.248503 0.693043 -2.386972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451305 0.000000 3 F 8.778714 4.696938 0.000000 4 O 4.677921 4.289726 6.324556 0.000000 5 N 5.149459 3.639931 6.248523 2.951032 0.000000 6 N 2.576089 5.337768 8.760932 3.154363 4.792576 7 N 6.015036 4.783050 6.625186 2.801353 1.362258 8 N 7.237136 5.015569 6.469968 4.812458 2.199149 9 N 9.386741 12.860175 15.865506 9.578012 11.033696 10 C 3.912097 2.906874 5.695095 1.414033 2.497769 11 C 2.853859 3.117020 6.395585 2.404741 3.866748 12 C 3.737884 2.968949 6.415193 2.419988 1.457439 13 C 5.056720 2.381981 4.152462 2.432852 2.950150 14 C 3.922264 4.141245 6.432230 2.827059 5.063320 15 C 1.768407 4.155590 7.868562 3.054518 4.324141 16 C 5.255527 1.362787 3.601632 3.752736 3.507107 17 C 6.301522 3.629591 3.624965 2.762650 3.704508 18 C 2.553868 6.265616 10.023516 4.445240 5.661520 19 C 6.555362 2.343705 2.353530 4.887744 4.553956 20 C 7.439246 4.124105 2.363777 4.154865 4.707559 21 C 6.035688 3.845535 6.153209 4.225399 1.348158 22 C 1.725045 6.019306 10.190931 5.199879 5.913703 23 C 7.522497 3.602684 1.347894 5.014687 5.041825 24 C 3.999750 7.642092 11.187990 5.232272 6.591851 25 C 7.156636 5.420809 6.711397 4.047174 2.099370 26 C 4.727491 8.734492 12.493269 6.607807 7.731824 27 C 4.998354 8.069211 11.137445 4.936491 6.642675 28 C 6.105061 10.009311 13.602918 7.526035 8.736131 29 C 6.318852 9.432472 12.363962 6.104449 7.785017 30 C 6.796977 10.330786 13.551631 7.316264 8.766680 31 C 8.225033 11.722293 14.816150 8.540100 9.997262 32 H 2.780143 2.362628 6.085278 3.313849 4.141693 33 H 3.346156 3.892312 7.470789 2.608438 2.077169 34 H 3.472316 2.305553 6.367827 3.366793 2.063881 35 H 4.398275 4.993806 6.993649 2.538879 5.221096 36 H 4.790812 3.964878 5.506115 3.111928 5.223156 37 H 3.805110 4.650442 7.117999 3.857278 5.973476 38 H 5.276617 4.627764 6.439344 0.978118 2.456567 39 H 6.520089 4.506848 4.508284 2.341393 3.898540 40 H 6.947858 2.577931 2.616628 5.859407 5.252058 41 H 8.396398 5.207676 2.603605 4.774955 5.503655 42 H 5.939280 3.464081 6.158033 4.897549 2.136563 43 H 2.457314 6.829450 11.147982 6.247610 6.746354 44 H 8.091513 6.426518 7.224467 4.645347 3.140829 45 H 4.457471 8.710019 12.725223 7.110393 7.996334 46 H 4.928594 7.453125 10.219883 4.000443 5.978938 47 H 6.803623 10.865811 14.593541 8.567132 9.647458 48 H 7.141299 9.908517 12.487512 6.248289 8.074353 6 7 8 9 10 6 N 0.000000 7 N 5.080767 0.000000 8 N 6.950417 2.264212 0.000000 9 N 7.634299 10.626991 12.598353 0.000000 10 C 3.241971 3.008766 4.529369 10.403521 0.000000 11 C 2.505059 4.489297 5.981289 10.079461 1.572318 12 C 3.562517 2.445888 3.625850 10.403038 1.555384 13 C 4.695875 3.478297 4.458022 11.865045 1.542697 14 C 3.051281 5.426534 7.078958 10.148168 2.571118 15 C 1.298738 4.916362 6.521492 8.896033 2.576305 16 C 5.539811 4.362386 4.735839 12.957066 2.585818 17 C 5.537947 3.776943 4.792779 12.282696 2.560322 18 C 1.384642 6.000393 7.759871 6.883388 4.469025 19 C 6.876855 5.295789 5.299731 14.266004 3.880138 20 C 6.876006 4.810418 5.347347 13.646307 3.858170 21 C 6.042712 2.209774 1.326573 12.208931 3.626436 22 C 2.320710 6.521924 7.987265 7.794977 4.856380 23 C 7.430756 5.457820 5.563155 14.556697 4.347200 24 C 2.462793 6.686874 8.576733 5.409245 5.571694 25 C 6.390271 1.327244 1.358797 11.644833 4.160997 26 C 3.756133 7.877031 9.653991 4.843241 6.868589 27 C 2.841012 6.458202 8.530008 4.845787 5.621083 28 C 4.893405 8.718491 10.559681 3.518286 7.964842 29 C 4.229000 7.455972 9.539026 3.520429 6.913411 30 C 5.090311 8.536686 10.513469 2.596230 7.991831 31 C 6.488348 9.659212 11.637962 1.164145 9.309675 32 H 3.335061 5.010501 6.147206 10.968160 2.150007 33 H 2.925626 2.741926 4.174637 9.415510 2.166030 34 H 4.044643 3.318203 3.933232 11.085840 2.199088 35 H 2.830521 5.324014 7.215556 9.371268 2.847707 36 H 4.088638 5.567531 7.052599 11.115891 2.788141 37 H 3.281395 6.427620 8.036868 10.194860 3.518842 38 H 3.793307 1.946784 4.082664 9.713136 1.947358 39 H 5.320178 3.623603 5.023531 11.595391 2.722150 40 H 7.602610 6.126127 5.849990 15.096403 4.741448 41 H 7.623771 5.388910 5.937649 14.071364 4.728225 42 H 6.395311 3.239210 2.153164 12.821879 4.030289 43 H 3.363636 7.388438 8.737225 7.764246 5.878457 44 H 7.096772 2.105696 2.153176 11.795551 4.998518 45 H 4.118377 8.308329 9.929918 5.643546 7.167250 46 H 2.460495 5.704986 7.863858 5.663651 4.833318 47 H 5.859373 9.673391 11.437445 3.499410 8.946431 48 H 4.856929 7.573011 9.716715 3.503240 7.232007 11 12 13 14 15 11 C 0.000000 12 C 2.560866 0.000000 13 C 2.542876 2.546088 0.000000 14 C 1.539849 3.927265 3.104325 0.000000 15 C 1.512042 2.918800 3.897025 2.497933 0.000000 16 C 3.180056 3.116271 1.398136 3.865817 4.507990 17 C 3.587454 3.662940 1.400652 3.657647 4.948878 18 C 3.693561 4.455274 5.946448 4.303608 2.231881 19 C 4.461490 4.423184 2.458213 4.888747 5.847924 20 C 4.764119 4.830037 2.447508 4.718419 6.201444 21 C 4.940401 2.547918 3.661250 6.170747 5.460154 22 C 3.934066 4.620344 6.235211 4.770078 2.452541 23 C 5.093919 5.111458 2.804576 5.223668 6.555281 24 C 4.959513 5.560704 7.081245 5.361871 3.596525 25 C 5.683630 3.495611 4.293156 6.624195 6.176691 26 C 6.194660 6.712902 8.382610 6.635246 4.748539 27 C 5.238905 5.788739 7.090434 5.417786 4.133384 28 C 7.387742 7.832121 9.486209 7.715754 5.997719 29 C 6.603651 7.053230 8.361398 6.692895 5.521817 30 C 7.571349 7.988208 9.484603 7.748259 6.328934 31 C 8.948463 9.308061 10.785146 9.058446 7.742462 32 H 1.093360 2.839123 2.638689 2.156369 2.111175 33 H 2.801220 1.091902 3.480265 4.155708 2.579263 34 H 2.783479 1.089173 2.838248 4.263521 3.136371 35 H 2.174438 4.201678 3.576846 1.090601 2.760279 36 H 2.180790 4.270180 2.737697 1.092629 3.453310 37 H 2.171156 4.723333 4.043950 1.093310 2.721982 38 H 3.236207 2.421860 2.761572 3.796147 3.772648 39 H 3.775569 3.897868 2.133892 3.660583 4.981616 40 H 5.171214 5.104366 3.433486 5.666412 6.483336 41 H 5.646902 5.738827 3.432556 5.421132 7.061501 42 H 5.130399 2.886899 3.956077 6.447796 5.644603 43 H 4.968417 5.505806 7.238305 5.807057 3.512305 44 H 6.533363 4.479319 5.097203 7.342813 7.015489 45 H 6.382436 6.905636 8.653551 6.935619 4.880317 46 H 4.585366 5.178378 6.242660 4.665594 3.724021 47 H 8.327478 8.740593 10.471290 8.687368 6.894873 48 H 7.064162 7.471968 8.605572 7.025413 6.150020 16 17 18 19 20 16 C 0.000000 17 C 2.375478 0.000000 18 C 6.669967 6.871298 0.000000 19 C 1.387651 2.790806 8.032803 0.000000 20 C 2.761648 1.394659 8.206320 2.429975 0.000000 21 C 3.800290 4.349116 6.830945 4.568345 5.039943 22 C 6.688694 7.348016 1.374766 8.039619 8.609954 23 C 2.371535 2.392213 8.692469 1.389749 1.388860 24 C 7.943716 7.853438 1.474342 9.301251 9.225065 25 C 4.957494 4.421079 7.259932 5.644741 5.164987 26 C 9.161521 9.216983 2.517597 10.531429 10.584007 27 C 8.141514 7.633237 2.490018 9.453643 9.011908 28 C 10.357507 10.213511 3.790026 11.721749 11.595432 29 C 9.463691 8.804285 3.772209 10.759926 10.174268 30 C 10.501237 10.036486 4.287180 11.833814 11.417416 31 C 11.848313 11.256621 5.719248 13.167487 12.629249 32 H 2.752824 3.855873 4.322692 3.980482 4.823345 33 H 4.148454 4.515819 3.621066 5.485091 5.773453 34 H 2.898693 4.138441 4.788621 4.177847 5.133080 35 H 4.597291 3.877523 4.125790 5.623178 5.035291 36 H 3.414122 3.033078 5.370932 4.200868 3.883719 37 H 4.580894 4.657865 4.312584 5.546872 5.609386 38 H 4.049320 2.940615 4.962889 5.112827 4.264411 39 H 3.355843 1.083105 6.675310 3.873858 2.150365 40 H 2.155699 3.873732 8.675563 1.082984 3.415892 41 H 3.845380 2.168252 8.981701 3.404877 1.083825 42 H 3.718030 4.824584 7.104476 4.409968 5.391619 43 H 7.607603 8.388625 2.218728 8.946050 9.636058 44 H 5.850101 4.983419 7.966045 6.437376 5.638699 45 H 9.287421 9.608966 2.749377 10.656992 10.947913 46 H 7.378928 6.672932 2.677767 8.648332 8.042078 47 H 11.289227 11.243951 4.664764 12.661066 12.623753 48 H 9.799758 8.883359 4.639172 11.043829 10.223124 21 22 23 24 25 21 C 0.000000 22 C 6.920240 0.000000 23 C 5.114038 8.888009 0.000000 24 C 7.796960 2.545529 9.850583 0.000000 25 C 2.096398 7.712480 5.711448 7.920067 0.000000 26 C 8.862025 3.038375 11.155586 1.406786 9.057760 27 C 7.918862 3.785661 9.813457 1.406326 7.680150 28 C 9.880891 4.424323 12.263770 2.431774 9.859285 29 C 9.041593 4.970358 11.051732 2.431728 8.605580 30 C 9.969150 5.235473 12.224541 2.813018 9.659654 31 C 11.185480 6.643873 13.498805 4.245102 10.722268 32 H 4.990158 4.228769 4.847715 5.704933 6.084030 33 H 3.212961 3.863219 6.152533 4.627325 3.881364 34 H 2.658128 4.638652 5.122152 6.037914 4.151324 35 H 6.440365 4.887751 5.778871 4.933880 6.565201 36 H 6.209541 5.794793 4.372932 6.426758 6.648154 37 H 7.051762 4.630257 5.978766 5.383111 7.640107 38 H 3.700672 5.721713 5.166217 5.637767 3.171160 39 H 4.730409 7.342647 3.377758 7.489449 4.360112 40 H 5.075432 8.530490 2.164889 10.007855 6.387100 41 H 5.825286 9.486862 2.146333 9.906664 5.637098 42 H 1.080724 6.986611 5.189431 8.188128 3.155261 43 H 7.665756 1.079837 9.858101 2.952532 8.526128 44 H 3.140843 8.532383 6.316198 8.483605 1.081025 45 H 9.044978 2.741806 11.397542 2.166937 9.468840 46 H 7.297359 4.049749 8.910460 2.149480 6.949884 47 H 10.745113 5.084125 13.253299 3.414305 10.784067 48 H 9.342077 5.911162 11.204976 3.414340 8.673340 26 27 28 29 30 26 C 0.000000 27 C 2.418837 0.000000 28 C 1.387738 2.794223 0.000000 29 C 2.793603 1.388728 2.430408 0.000000 30 C 2.418807 2.419074 1.406315 1.405166 0.000000 31 C 3.727813 3.729336 2.459469 2.460288 1.432085 32 H 6.830761 6.157578 8.100558 7.539563 8.418436 33 H 5.730616 4.903457 6.821419 6.140572 7.005153 34 H 7.081789 6.474446 8.292650 7.778938 8.608225 35 H 6.266717 4.736772 7.212672 5.925510 7.073356 36 H 7.717527 6.407319 8.782564 7.651528 8.761173 37 H 6.535011 5.595898 7.641509 6.852044 7.787207 38 H 6.976569 5.263488 7.822425 6.335053 7.549759 39 H 8.882999 7.089844 9.772276 8.168852 9.461186 40 H 11.178255 10.269835 12.417419 11.603302 12.620206 41 H 11.290648 9.565563 12.231097 10.651957 11.947301 42 H 9.184577 8.473970 10.284843 9.653634 10.505567 43 H 2.929425 4.328805 4.268130 5.331809 5.314173 44 H 9.618794 8.092033 10.306596 8.892434 9.978981 45 H 1.084566 3.408272 2.132770 3.878061 3.394588 46 H 3.397231 1.083292 3.877458 2.148994 3.403806 47 H 2.149155 3.878647 1.084433 3.412724 2.161006 48 H 3.878126 2.150065 3.412818 1.084530 2.159760 31 32 33 34 35 31 C 0.000000 32 H 9.821744 0.000000 33 H 8.320818 3.269453 0.000000 34 H 9.967363 2.636581 1.778923 0.000000 35 H 8.318935 3.064403 4.261310 4.764730 0.000000 36 H 10.045077 2.502691 4.730397 4.564025 1.775740 37 H 9.102262 2.482735 4.858719 4.905478 1.773957 38 H 8.713641 4.050015 2.606398 3.471932 3.492854 39 H 10.612667 4.312906 4.558330 4.599442 3.564516 40 H 13.980542 4.508793 6.158636 4.655977 6.494763 41 H 13.097588 5.800120 6.629755 6.134035 5.594124 42 H 11.768752 4.953195 3.598813 2.560066 6.873994 43 H 6.652131 5.162749 4.714054 5.428227 5.940718 44 H 10.941982 7.016825 4.776210 5.203666 7.165167 45 H 4.590280 6.864250 5.946548 7.112397 6.726182 46 H 4.606423 5.589779 4.408577 5.964686 3.887329 47 H 2.680337 8.978730 7.714226 9.135190 8.229226 48 H 2.681705 8.066422 6.621895 8.294629 6.144438 36 37 38 39 40 36 H 0.000000 37 H 1.771823 0.000000 38 H 4.004757 4.829779 0.000000 39 H 3.168852 4.717357 2.457246 0.000000 40 H 5.007799 6.196763 6.088345 4.956752 0.000000 41 H 4.544596 6.310947 4.814985 2.501598 4.303428 42 H 6.472437 7.228910 4.528397 5.383020 4.699559 43 H 6.826553 5.585584 6.722117 8.405496 9.367896 44 H 7.337251 8.389428 3.698963 4.759637 7.214517 45 H 8.022364 6.738626 7.511026 9.386420 11.214508 46 H 5.583532 4.992254 4.344604 6.072298 9.518104 47 H 9.765329 8.551270 8.855450 10.829631 13.318211 48 H 7.900936 7.270400 6.409295 8.141405 11.945846 41 42 43 44 45 41 H 0.000000 42 H 6.265747 0.000000 43 H 10.532193 7.660424 0.000000 44 H 5.927366 4.170697 9.347515 0.000000 45 H 11.724491 9.244644 2.269026 10.112517 0.000000 46 H 8.549453 7.917896 4.799442 7.337630 4.301253 47 H 13.280995 11.101466 4.717677 11.237957 2.455591 48 H 10.598390 10.045024 6.352707 8.838929 4.962560 46 47 48 46 H 0.000000 47 H 4.961888 0.000000 48 H 2.481128 4.308294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700680 0.0623671 0.0590349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.5696118757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000045 0.000447 0.001109 Rot= 1.000000 -0.000084 -0.000077 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3271 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1647 1448. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43548855 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000136149 -0.000021222 -0.000025788 2 9 0.000109932 -0.000114287 0.000050912 3 9 0.000219731 0.000042913 0.000068325 4 8 -0.000066620 -0.000275263 0.000124044 5 7 -0.000110965 -0.000426638 0.000044296 6 7 -0.000077874 -0.000123703 0.000180616 7 7 -0.000176088 0.000342741 0.000347398 8 7 0.000320683 -0.000280061 -0.000164916 9 7 -0.000173845 -0.000053574 0.000081008 10 6 0.000144745 0.000115992 -0.000131942 11 6 0.000055097 -0.000009521 -0.000143129 12 6 0.000013856 0.000184684 0.000003179 13 6 0.000058021 0.000010687 -0.000089162 14 6 -0.000002863 0.000000588 -0.000037794 15 6 0.000200715 -0.000129843 -0.000011090 16 6 -0.000026190 -0.000004063 -0.000068947 17 6 0.000017290 -0.000054850 0.000006841 18 6 -0.000024103 0.000139998 -0.000039135 19 6 0.000064976 0.000030574 -0.000015116 20 6 0.000028105 -0.000040816 0.000090305 21 6 0.000119614 0.000247794 0.000039325 22 6 0.000058293 -0.000032635 -0.000011368 23 6 -0.000310826 -0.000049514 -0.000145815 24 6 0.000102896 -0.000004462 -0.000018848 25 6 -0.000262290 0.000296742 -0.000215419 26 6 -0.000042490 0.000070808 -0.000179636 27 6 -0.000044524 -0.000018857 0.000013215 28 6 -0.000209377 -0.000007176 -0.000094037 29 6 0.000045777 -0.000084332 0.000275879 30 6 0.000034741 0.000023271 -0.000039853 31 6 0.000299781 0.000091525 -0.000122198 32 1 -0.000056239 -0.000076377 0.000143966 33 1 -0.000043319 0.000004862 -0.000059168 34 1 -0.000032056 -0.000014333 0.000000712 35 1 -0.000044637 0.000062748 0.000130135 36 1 -0.000103105 0.000029573 -0.000024193 37 1 -0.000023483 -0.000035697 0.000024879 38 1 0.000045580 0.000135757 -0.000100412 39 1 0.000104547 0.000043400 0.000054777 40 1 -0.000004311 0.000004829 -0.000020445 41 1 -0.000027643 -0.000005864 0.000023893 42 1 -0.000045851 -0.000027411 0.000043830 43 1 0.000024710 -0.000006003 -0.000032324 44 1 -0.000013777 0.000043635 -0.000016684 45 1 -0.000027860 -0.000032132 0.000070479 46 1 -0.000083134 -0.000033501 0.000042924 47 1 0.000053475 0.000024296 -0.000040192 48 1 0.000047051 0.000014716 -0.000013327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426638 RMS 0.000119590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448370 RMS 0.000103044 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= -7.49D-06 DEPred=-1.99D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.87D-02 DXMaxT set to 2.72D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00345 0.00618 0.00701 0.00799 Eigenvalues --- 0.00949 0.01099 0.01156 0.01439 0.01572 Eigenvalues --- 0.01603 0.01655 0.01655 0.01730 0.01742 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02265 0.02350 0.02428 Eigenvalues --- 0.02482 0.02500 0.02834 0.03758 0.04716 Eigenvalues --- 0.04830 0.05082 0.05470 0.05522 0.05609 Eigenvalues --- 0.05805 0.06595 0.07325 0.09353 0.12850 Eigenvalues --- 0.14598 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16039 0.16179 0.16982 Eigenvalues --- 0.17375 0.18875 0.19168 0.21716 0.22138 Eigenvalues --- 0.22425 0.22877 0.23139 0.23615 0.23820 Eigenvalues --- 0.24075 0.24198 0.24739 0.24821 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25073 0.25346 Eigenvalues --- 0.25557 0.26434 0.26971 0.28000 0.28522 Eigenvalues --- 0.29033 0.30963 0.31605 0.32092 0.34418 Eigenvalues --- 0.34491 0.34547 0.34626 0.34844 0.35093 Eigenvalues --- 0.35221 0.35370 0.35417 0.35438 0.35531 Eigenvalues --- 0.35572 0.35609 0.35642 0.35873 0.35905 Eigenvalues --- 0.36017 0.38492 0.40654 0.41118 0.41785 Eigenvalues --- 0.42410 0.42447 0.43202 0.44673 0.44935 Eigenvalues --- 0.45737 0.46095 0.46637 0.46700 0.46933 Eigenvalues --- 0.47195 0.47526 0.47615 0.48262 0.50491 Eigenvalues --- 0.51584 0.52218 0.53590 0.54508 0.57601 Eigenvalues --- 0.60304 0.64458 1.25426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.68327793D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44567 0.33283 0.20793 0.04934 -0.03577 Iteration 1 RMS(Cart)= 0.01303275 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34180 -0.00004 0.00031 -0.00034 -0.00004 3.34177 R2 3.25986 0.00015 0.00011 0.00023 0.00034 3.26020 R3 2.57529 0.00010 0.00009 0.00007 0.00016 2.57546 R4 2.54715 -0.00023 -0.00021 -0.00011 -0.00033 2.54682 R5 2.67214 -0.00008 0.00008 -0.00036 -0.00028 2.67185 R6 1.84838 0.00013 0.00003 0.00001 0.00004 1.84841 R7 2.57429 0.00019 0.00043 -0.00047 -0.00003 2.57426 R8 2.75416 0.00024 -0.00007 0.00021 0.00014 2.75430 R9 2.54765 0.00001 -0.00008 0.00024 0.00016 2.54781 R10 2.45426 -0.00020 -0.00007 -0.00020 -0.00027 2.45399 R11 2.61659 -0.00012 0.00033 -0.00065 -0.00032 2.61627 R12 2.50813 0.00006 -0.00010 0.00022 0.00012 2.50825 R13 2.50686 -0.00002 0.00025 -0.00055 -0.00030 2.50656 R14 2.56775 -0.00026 0.00014 -0.00048 -0.00034 2.56741 R15 2.19992 -0.00020 0.00002 -0.00015 -0.00012 2.19979 R16 2.97125 0.00017 0.00105 -0.00103 0.00002 2.97127 R17 2.93925 0.00024 0.00048 -0.00035 0.00013 2.93938 R18 2.91528 -0.00020 0.00017 -0.00065 -0.00048 2.91480 R19 2.90989 -0.00012 0.00018 -0.00047 -0.00030 2.90960 R20 2.85734 0.00004 0.00022 -0.00027 -0.00005 2.85729 R21 2.06615 0.00017 -0.00015 0.00045 0.00030 2.06646 R22 2.06340 -0.00005 -0.00009 0.00006 -0.00003 2.06337 R23 2.05824 0.00002 -0.00010 0.00025 0.00015 2.05839 R24 2.64209 -0.00008 -0.00005 -0.00012 -0.00016 2.64193 R25 2.64685 -0.00014 0.00021 -0.00047 -0.00026 2.64659 R26 2.06094 -0.00010 -0.00007 -0.00006 -0.00014 2.06080 R27 2.06477 0.00010 -0.00001 0.00018 0.00017 2.06494 R28 2.06606 0.00003 -0.00005 0.00013 0.00007 2.06613 R29 2.62228 -0.00000 -0.00011 0.00012 0.00001 2.62229 R30 2.63552 0.00003 -0.00011 0.00016 0.00005 2.63557 R31 2.04677 0.00004 -0.00002 0.00009 0.00007 2.04684 R32 2.59793 0.00000 -0.00017 0.00023 0.00006 2.59800 R33 2.78610 0.00001 0.00013 -0.00018 -0.00004 2.78606 R34 2.62625 0.00003 0.00014 -0.00012 0.00002 2.62626 R35 2.04654 -0.00001 0.00004 -0.00008 -0.00004 2.04650 R36 2.62457 -0.00002 0.00012 -0.00016 -0.00003 2.62453 R37 2.04813 -0.00001 0.00007 -0.00011 -0.00004 2.04809 R38 2.04227 0.00006 0.00003 0.00008 0.00011 2.04238 R39 2.04060 -0.00001 0.00007 -0.00011 -0.00004 2.04056 R40 2.65844 -0.00014 0.00005 -0.00029 -0.00025 2.65819 R41 2.65757 -0.00014 0.00041 -0.00075 -0.00034 2.65723 R42 2.04284 0.00004 0.00010 -0.00007 0.00003 2.04287 R43 2.62244 0.00000 -0.00014 0.00018 0.00005 2.62249 R44 2.04953 0.00008 -0.00000 0.00016 0.00015 2.04969 R45 2.62432 0.00006 -0.00021 0.00035 0.00015 2.62446 R46 2.04713 0.00005 -0.00012 0.00025 0.00013 2.04726 R47 2.65755 -0.00011 0.00021 -0.00046 -0.00024 2.65731 R48 2.04928 0.00002 0.00003 0.00001 0.00004 2.04932 R49 2.65538 -0.00010 0.00011 -0.00029 -0.00018 2.65520 R50 2.04946 0.00002 0.00007 -0.00005 0.00002 2.04948 R51 2.70625 0.00014 -0.00018 0.00047 0.00029 2.70654 A1 1.55636 -0.00005 0.00023 -0.00046 -0.00023 1.55613 A2 1.87782 0.00021 0.00083 -0.00056 0.00027 1.87809 A3 2.09937 0.00043 0.00028 0.00015 0.00043 2.09980 A4 1.90644 -0.00033 -0.00022 -0.00025 -0.00048 1.90596 A5 2.27701 -0.00010 -0.00004 0.00013 0.00009 2.27710 A6 1.96379 0.00013 0.00032 -0.00014 0.00018 1.96397 A7 1.79105 0.00033 0.00109 -0.00083 0.00026 1.79131 A8 1.79137 0.00027 0.00140 -0.00138 0.00002 1.79139 A9 1.87010 -0.00000 0.00065 -0.00069 -0.00004 1.87006 A10 1.90374 0.00000 0.00055 -0.00016 0.00039 1.90414 A11 1.93139 0.00003 -0.00034 0.00021 -0.00013 1.93126 A12 1.91851 0.00024 0.00017 0.00076 0.00094 1.91944 A13 1.90999 -0.00030 -0.00071 -0.00049 -0.00120 1.90879 A14 1.92921 0.00003 -0.00029 0.00035 0.00005 1.92926 A15 1.94441 -0.00027 0.00006 -0.00105 -0.00098 1.94342 A16 1.97703 0.00026 0.00083 -0.00031 0.00052 1.97755 A17 1.85223 0.00002 -0.00035 0.00062 0.00027 1.85250 A18 1.91749 0.00002 0.00021 -0.00022 -0.00001 1.91748 A19 1.89836 0.00004 -0.00052 0.00053 0.00000 1.89836 A20 1.87024 -0.00007 -0.00032 0.00057 0.00025 1.87049 A21 1.95409 0.00045 0.00050 0.00018 0.00068 1.95476 A22 1.88982 -0.00005 -0.00017 0.00047 0.00030 1.89012 A23 1.87441 -0.00023 -0.00020 -0.00017 -0.00037 1.87404 A24 1.89444 -0.00013 0.00021 -0.00059 -0.00038 1.89406 A25 1.94246 -0.00013 -0.00027 -0.00011 -0.00038 1.94208 A26 1.90759 0.00009 -0.00009 0.00026 0.00017 1.90776 A27 2.14739 -0.00001 0.00004 -0.00019 -0.00015 2.14724 A28 2.10854 -0.00006 -0.00002 -0.00002 -0.00003 2.10851 A29 2.02724 0.00007 -0.00003 0.00020 0.00017 2.02741 A30 1.92585 -0.00016 0.00004 -0.00083 -0.00079 1.92506 A31 1.93254 -0.00004 -0.00003 -0.00013 -0.00016 1.93238 A32 1.91855 0.00003 -0.00003 0.00026 0.00023 1.91878 A33 1.89979 0.00008 0.00003 0.00013 0.00016 1.89995 A34 1.89611 0.00008 0.00009 0.00026 0.00035 1.89647 A35 1.89020 0.00002 -0.00011 0.00034 0.00023 1.89043 A36 1.97873 0.00001 -0.00041 0.00054 0.00013 1.97886 A37 2.10676 0.00012 0.00022 0.00005 0.00027 2.10703 A38 2.19717 -0.00013 0.00015 -0.00052 -0.00036 2.19680 A39 2.08126 -0.00006 -0.00001 -0.00020 -0.00021 2.08105 A40 2.04000 0.00009 -0.00004 0.00034 0.00030 2.04030 A41 2.16192 -0.00003 0.00005 -0.00014 -0.00009 2.16183 A42 2.13325 -0.00003 0.00000 -0.00014 -0.00014 2.13312 A43 2.05730 -0.00010 -0.00013 -0.00030 -0.00042 2.05688 A44 2.09261 0.00013 0.00013 0.00043 0.00056 2.09317 A45 1.99831 -0.00006 -0.00005 -0.00010 -0.00015 1.99817 A46 2.07555 -0.00009 0.00043 -0.00089 -0.00046 2.07509 A47 2.20931 0.00015 -0.00038 0.00098 0.00061 2.20992 A48 2.04675 0.00002 0.00002 0.00007 0.00009 2.04684 A49 2.11208 0.00001 0.00001 0.00004 0.00005 2.11213 A50 2.12435 -0.00003 -0.00002 -0.00011 -0.00013 2.12422 A51 2.06827 0.00003 0.00001 0.00014 0.00015 2.06842 A52 2.12134 0.00002 0.00008 0.00002 0.00010 2.12144 A53 2.09357 -0.00005 -0.00008 -0.00017 -0.00025 2.09332 A54 1.93047 0.00005 -0.00072 0.00104 0.00032 1.93079 A55 2.14363 -0.00001 0.00004 -0.00004 -0.00000 2.14362 A56 2.20906 -0.00003 0.00068 -0.00099 -0.00031 2.20875 A57 1.92756 -0.00002 -0.00009 0.00016 0.00007 1.92763 A58 2.10490 0.00005 0.00020 -0.00011 0.00009 2.10499 A59 2.25071 -0.00002 -0.00011 -0.00005 -0.00016 2.25055 A60 2.06919 0.00001 0.00007 -0.00004 0.00003 2.06922 A61 2.08506 0.00005 -0.00001 0.00017 0.00016 2.08522 A62 2.12893 -0.00006 -0.00005 -0.00014 -0.00019 2.12874 A63 2.12572 0.00012 -0.00050 0.00102 0.00052 2.12624 A64 2.08754 -0.00009 0.00033 -0.00074 -0.00041 2.08713 A65 2.06993 -0.00002 0.00017 -0.00027 -0.00011 2.06982 A66 2.00542 -0.00032 -0.00155 0.00143 -0.00012 2.00530 A67 2.12238 0.00018 0.00068 -0.00049 0.00019 2.12257 A68 2.15538 0.00014 0.00087 -0.00094 -0.00007 2.15531 A69 2.11116 0.00002 -0.00009 0.00016 0.00007 2.11123 A70 2.09990 -0.00004 0.00005 -0.00022 -0.00018 2.09972 A71 2.07210 0.00002 0.00005 0.00006 0.00011 2.07221 A72 2.11043 -0.00004 -0.00005 -0.00009 -0.00014 2.11028 A73 2.07387 -0.00007 0.00014 -0.00057 -0.00043 2.07344 A74 2.09889 0.00011 -0.00009 0.00066 0.00057 2.09946 A75 2.09306 0.00008 -0.00012 0.00041 0.00029 2.09335 A76 2.09906 0.00003 -0.00009 0.00033 0.00024 2.09930 A77 2.09106 -0.00011 0.00021 -0.00074 -0.00052 2.09053 A78 2.09365 0.00012 -0.00019 0.00065 0.00046 2.09411 A79 2.09896 -0.00001 0.00001 0.00003 0.00004 2.09900 A80 2.09058 -0.00011 0.00018 -0.00068 -0.00050 2.09008 A81 2.08814 -0.00016 0.00029 -0.00086 -0.00057 2.08757 A82 2.09624 0.00006 -0.00015 0.00036 0.00021 2.09645 A83 2.09880 0.00010 -0.00015 0.00050 0.00036 2.09916 A84 3.14068 -0.00000 0.00001 -0.00013 -0.00011 3.14057 A85 3.14123 -0.00001 -0.00004 -0.00032 -0.00037 3.14086 D1 0.00636 0.00000 0.00008 -0.00024 -0.00016 0.00619 D2 3.11511 0.00000 -0.00110 0.00191 0.00081 3.11593 D3 -0.00441 0.00002 0.00038 0.00004 0.00041 -0.00400 D4 3.13259 0.00001 0.00024 -0.00002 0.00022 3.13281 D5 -2.78302 -0.00020 -0.00041 -0.00084 -0.00125 -2.78426 D6 -0.70696 0.00008 0.00046 -0.00040 0.00006 -0.70690 D7 1.41901 0.00014 0.00025 0.00005 0.00030 1.41931 D8 3.11690 -0.00004 -0.00051 -0.00013 -0.00064 3.11626 D9 0.00128 -0.00010 -0.00104 -0.00118 -0.00222 -0.00094 D10 -0.99652 -0.00006 -0.00306 0.00235 -0.00071 -0.99723 D11 1.09133 0.00002 -0.00260 0.00203 -0.00058 1.09075 D12 -3.13381 -0.00003 -0.00291 0.00249 -0.00042 -3.13423 D13 2.11284 0.00000 -0.00240 0.00364 0.00124 2.11408 D14 -2.08250 0.00008 -0.00194 0.00333 0.00138 -2.08112 D15 -0.02446 0.00003 -0.00225 0.00379 0.00154 -0.02292 D16 -0.00613 0.00009 0.00090 0.00116 0.00206 -0.00407 D17 -3.13943 0.00003 0.00067 -0.00010 0.00056 -3.13887 D18 -3.11823 0.00002 0.00029 -0.00004 0.00026 -3.11798 D19 0.03165 -0.00004 0.00006 -0.00129 -0.00124 0.03041 D20 -0.00642 -0.00002 -0.00051 0.00037 -0.00014 -0.00656 D21 -3.11317 -0.00003 0.00073 -0.00192 -0.00119 -3.11435 D22 0.00296 0.00003 0.00083 -0.00035 0.00047 0.00343 D23 -3.13364 0.00001 0.00027 -0.00023 0.00003 -3.13361 D24 0.00396 0.00008 0.00088 0.00087 0.00175 0.00571 D25 3.14159 0.00002 0.00038 -0.00002 0.00036 -3.14124 D26 0.00793 -0.00003 -0.00033 -0.00058 -0.00092 0.00701 D27 3.14085 0.00003 -0.00009 0.00074 0.00065 3.14150 D28 -0.00751 -0.00003 -0.00037 -0.00021 -0.00057 -0.00808 D29 3.13814 0.00003 0.00014 0.00070 0.00084 3.13898 D30 -0.90348 0.00000 -0.00834 -0.00056 -0.00890 -0.91237 D31 1.26888 0.00001 -0.00737 -0.00191 -0.00929 1.25960 D32 -2.96704 0.00008 -0.00753 -0.00100 -0.00853 -2.97557 D33 -2.96997 -0.00013 -0.00947 -0.00038 -0.00986 -2.97983 D34 -0.79761 -0.00012 -0.00851 -0.00174 -0.01025 -0.80786 D35 1.24965 -0.00005 -0.00867 -0.00082 -0.00949 1.24016 D36 1.19142 -0.00013 -0.00876 -0.00099 -0.00975 1.18167 D37 -2.91941 -0.00012 -0.00780 -0.00234 -0.01014 -2.92955 D38 -0.87215 -0.00005 -0.00796 -0.00143 -0.00938 -0.88153 D39 1.15139 0.00012 0.00420 0.00063 0.00482 1.15622 D40 -0.93374 -0.00001 0.00397 0.00032 0.00429 -0.92946 D41 -3.03375 0.00004 0.00410 0.00045 0.00455 -3.02920 D42 -3.08617 0.00025 0.00541 0.00014 0.00555 -3.08062 D43 1.11188 0.00012 0.00518 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0.00218 1.05737 D62 -1.03259 -0.00001 0.00165 0.00020 0.00184 -1.03075 D63 1.96496 0.00010 0.00103 -0.00014 0.00089 1.96585 D64 -1.21384 0.00011 -0.00031 0.00232 0.00201 -1.21183 D65 -2.13132 -0.00005 0.00189 -0.00193 -0.00003 -2.13135 D66 0.97307 -0.00004 0.00056 0.00053 0.00109 0.97416 D67 -0.07173 -0.00003 0.00120 -0.00109 0.00011 -0.07162 D68 3.03266 -0.00002 -0.00014 0.00137 0.00123 3.03389 D69 0.00092 -0.00005 -0.00013 0.00023 0.00010 0.00102 D70 -3.14045 0.00001 -0.00014 0.00080 0.00066 -3.13979 D71 3.13713 -0.00009 0.00034 -0.00171 -0.00136 3.13576 D72 -0.00425 -0.00003 0.00033 -0.00114 -0.00080 -0.00505 D73 3.14023 -0.00002 0.00007 -0.00080 -0.00072 3.13951 D74 0.00672 -0.00004 -0.00029 -0.00060 -0.00088 0.00583 D75 0.00390 0.00003 -0.00039 0.00109 0.00070 0.00460 D76 -3.12962 0.00001 -0.00075 0.00130 0.00054 -3.12907 D77 -3.13982 0.00007 -0.00005 0.00095 0.00090 -3.13892 D78 0.00222 0.00006 0.00000 0.00064 0.00064 0.00287 D79 0.00156 0.00001 -0.00004 0.00039 0.00035 0.00191 D80 -3.13958 -0.00000 0.00001 0.00008 0.00010 -3.13949 D81 -0.00097 -0.00001 0.00016 -0.00034 -0.00018 -0.00115 D82 -3.14133 -0.00002 -0.00001 -0.00029 -0.00030 3.14155 D83 3.13238 0.00002 0.00053 -0.00055 -0.00002 3.13237 D84 -0.00798 0.00001 0.00036 -0.00050 -0.00014 -0.00812 D85 0.00192 -0.00003 -0.00075 0.00016 -0.00059 0.00134 D86 -3.13459 -0.00002 -0.00060 0.00023 -0.00038 -3.13496 D87 3.13808 -0.00001 -0.00013 0.00002 -0.00011 3.13797 D88 0.00157 0.00000 0.00001 0.00009 0.00010 0.00167 D89 -3.04937 -0.00000 0.00088 -0.00124 -0.00036 -3.04973 D90 0.09291 0.00000 0.00103 -0.00133 -0.00029 0.09261 D91 0.09787 -0.00003 0.00024 -0.00110 -0.00085 0.09702 D92 -3.04303 -0.00002 0.00040 -0.00119 -0.00079 -3.04382 D93 3.14148 0.00000 0.00017 -0.00014 0.00002 3.14151 D94 0.00169 0.00001 -0.00021 0.00045 0.00024 0.00193 D95 -0.00056 0.00002 0.00011 0.00017 0.00028 -0.00029 D96 -3.14035 0.00003 -0.00027 0.00076 0.00049 -3.13986 D97 3.14144 -0.00001 -0.00023 0.00012 -0.00010 3.14134 D98 -0.00197 -0.00001 0.00015 -0.00048 -0.00032 -0.00229 D99 -0.00136 0.00000 -0.00006 0.00008 0.00002 -0.00134 D100 3.13841 -0.00000 0.00032 -0.00052 -0.00020 3.13822 D101 -3.13644 0.00000 0.00012 -0.00004 0.00008 -3.13636 D102 0.01225 0.00000 0.00006 0.00007 0.00013 0.01238 D103 0.00447 -0.00000 -0.00003 0.00005 0.00002 0.00449 D104 -3.13003 -0.00000 -0.00009 0.00015 0.00007 -3.12996 D105 3.13732 -0.00000 -0.00010 -0.00002 -0.00012 3.13720 D106 -0.00225 -0.00000 -0.00007 -0.00007 -0.00015 -0.00239 D107 -0.00360 -0.00000 0.00005 -0.00011 -0.00006 -0.00366 D108 3.14001 -0.00000 0.00008 -0.00016 -0.00008 3.13993 D109 -0.00233 0.00000 -0.00000 0.00003 0.00003 -0.00230 D110 -3.14045 -0.00000 -0.00005 0.00007 0.00002 -3.14043 D111 3.13228 0.00000 0.00005 -0.00007 -0.00002 3.13226 D112 -0.00584 -0.00000 0.00000 -0.00003 -0.00003 -0.00587 D113 0.00062 0.00000 -0.00004 0.00009 0.00005 0.00067 D114 -3.13987 0.00000 0.00005 -0.00005 -0.00000 -3.13987 D115 3.14016 0.00000 -0.00007 0.00014 0.00007 3.14023 D116 -0.00033 0.00000 0.00002 -0.00001 0.00002 -0.00031 D117 -0.00074 -0.00000 0.00001 -0.00005 -0.00004 -0.00078 D118 -3.14103 -0.00000 -0.00010 0.00009 -0.00001 -3.14105 D119 3.13740 0.00000 0.00006 -0.00009 -0.00003 3.13737 D120 -0.00290 -0.00000 -0.00006 0.00005 -0.00000 -0.00290 D121 0.00159 -0.00000 0.00001 -0.00001 0.00000 0.00159 D122 -3.14130 0.00000 0.00012 -0.00015 -0.00003 -3.14133 D123 -3.14111 0.00000 -0.00008 0.00014 0.00005 -3.14105 D124 -0.00081 0.00000 0.00003 -0.00001 0.00003 -0.00078 Item Value Threshold Converged? Maximum Force 0.000448 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.053687 0.000006 NO RMS Displacement 0.013032 0.000004 NO Predicted change in Energy=-8.376853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755425 -1.794152 2.576494 2 9 0 -3.574938 -1.095760 1.759168 3 9 0 -7.052624 -1.117257 -1.398056 4 8 0 -0.879528 0.251797 -1.293041 5 7 0 -2.102069 2.062633 0.696285 6 7 0 1.546499 -1.029473 0.247203 7 7 0 -1.781347 2.765255 -0.425838 8 7 0 -3.437706 3.809902 0.710382 9 7 0 8.646912 1.036933 -1.647130 10 6 0 -1.567668 -0.225196 -0.153738 11 6 0 -0.895597 -1.585765 0.257832 12 6 0 -1.422377 0.809284 0.998729 13 6 0 -3.055832 -0.467593 -0.478924 14 6 0 -0.816222 -2.555353 -0.935587 15 6 0 0.475206 -1.414060 0.872322 16 6 0 -3.986001 -0.887598 0.476546 17 6 0 -3.546051 -0.280409 -1.777420 18 6 0 2.659278 -1.000140 1.070385 19 6 0 -5.327626 -1.112814 0.202847 20 6 0 -4.884989 -0.493312 -2.104621 21 6 0 -3.090849 2.702387 1.352630 22 6 0 2.417839 -1.382297 2.368745 23 6 0 -5.754569 -0.906054 -1.103444 24 6 0 3.952250 -0.572761 0.505418 25 6 0 -2.613433 3.797829 -0.369557 26 6 0 5.141931 -0.623210 1.254280 27 6 0 4.009279 -0.099054 -0.817308 28 6 0 6.348424 -0.210549 0.706584 29 6 0 5.211548 0.315463 -1.375438 30 6 0 6.392828 0.263907 -0.616399 31 6 0 7.636032 0.690133 -1.185683 32 1 0 -1.540574 -2.023701 1.024648 33 1 0 -0.360979 1.021074 1.142950 34 1 0 -1.842903 0.427237 1.928068 35 1 0 -0.161484 -2.151253 -1.708422 36 1 0 -1.807309 -2.722655 -1.364298 37 1 0 -0.416805 -3.518747 -0.607333 38 1 0 -1.049564 1.212668 -1.360626 39 1 0 -2.846153 0.033434 -2.542168 40 1 0 -6.009043 -1.436224 0.979949 41 1 0 -5.252766 -0.345080 -3.113282 42 1 0 -3.513206 2.335456 2.277324 43 1 0 3.106357 -1.439829 3.198586 44 1 0 -2.617411 4.564584 -1.131603 45 1 0 5.131754 -0.993928 2.273557 46 1 0 3.095284 -0.060241 -1.397635 47 1 0 7.259167 -0.255213 1.293601 48 1 0 5.243205 0.680515 -2.396205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461817 0.000000 3 F 8.787540 4.697109 0.000000 4 O 4.672502 4.289187 6.323959 0.000000 5 N 5.155118 3.643420 6.245475 2.954852 0.000000 6 N 2.576068 5.340370 8.755541 3.146364 4.803627 7 N 6.019751 4.785255 6.618571 2.807631 1.362241 8 N 7.243628 5.018397 6.464522 4.818516 2.199336 9 N 9.387737 12.865647 15.848597 9.565295 11.049174 10 C 3.913125 2.906240 5.694633 1.413884 2.498456 11 C 2.854030 3.110142 6.393000 2.404599 3.867637 12 C 3.742998 2.973379 6.415281 2.420265 1.457511 13 C 5.061721 2.381832 4.152254 2.432408 2.948359 14 C 3.922271 4.123425 6.416752 2.830525 5.063812 15 C 1.768387 4.158303 7.868350 3.049455 4.331366 16 C 5.264289 1.362874 3.601535 3.752310 3.507327 17 C 6.304813 3.629475 3.624954 2.761922 3.700560 18 C 2.554109 6.272879 10.021375 4.435794 5.673707 19 C 6.565205 2.344001 2.353408 4.887271 4.553148 20 C 7.444413 4.124082 2.363723 4.154223 4.703464 21 C 6.042394 3.850395 6.152367 4.230237 1.348244 22 C 1.725226 6.030511 10.195524 5.191489 5.924038 23 C 7.530649 3.602961 1.347720 5.014239 5.039135 24 C 4.000106 7.648790 11.181545 5.221152 6.605794 25 C 7.162308 5.422470 6.702410 4.053837 2.099623 26 C 4.728720 8.744257 12.489441 6.596397 7.746008 27 C 4.997881 8.071679 11.123835 4.924414 6.656758 28 C 6.106226 10.018216 13.595577 7.513690 8.750902 29 C 6.318645 9.435022 12.347595 6.091965 7.799591 30 C 6.797829 10.336749 13.538788 7.303776 8.781903 31 C 8.226080 11.728060 14.800958 8.527509 10.012800 32 H 2.780742 2.353557 6.088828 3.314596 4.137779 33 H 3.350656 3.897467 7.470428 2.606670 2.077439 34 H 3.479415 2.312572 6.371009 3.366662 2.063729 35 H 4.396446 4.978947 6.975190 2.542199 5.225449 36 H 4.791614 3.940475 5.485597 3.116604 5.218416 37 H 3.805930 4.630875 7.101161 3.860221 5.974222 38 H 5.272557 4.630278 6.439463 0.978138 2.461927 39 H 6.520133 4.506407 4.508601 2.340004 3.893441 40 H 6.959532 2.578365 2.616431 5.858995 5.252324 41 H 8.400697 5.207629 2.603411 4.774385 5.498797 42 H 5.946795 3.470669 6.160936 4.901571 2.136686 43 H 2.457524 6.843245 11.155181 6.238877 6.756956 44 H 8.096884 6.427513 7.212866 4.652573 3.141101 45 H 4.459191 8.722468 12.726155 7.099856 8.009903 46 H 4.926976 7.451817 10.202810 3.988413 5.991959 47 H 6.805352 10.876631 14.588198 8.554889 9.662398 48 H 7.140859 9.908679 12.466583 6.236074 8.088682 6 7 8 9 10 6 N 0.000000 7 N 5.091905 0.000000 8 N 6.962499 2.264025 0.000000 9 N 7.633767 10.640829 12.620825 0.000000 10 C 3.241242 3.010398 4.530537 10.400040 0.000000 11 C 2.504677 4.492586 5.981667 10.078041 1.572328 12 C 3.572119 2.446237 3.626074 10.413596 1.555454 13 C 4.693019 3.475405 4.456146 11.856751 1.542445 14 C 3.051188 5.431407 7.077984 10.147005 2.570134 15 C 1.298595 4.923812 6.528927 8.895605 2.576729 16 C 5.539069 4.360979 4.735168 12.953930 2.585415 17 C 5.531207 3.770547 4.788689 12.264612 2.559959 18 C 1.384473 6.011325 7.774273 6.883772 4.468342 19 C 6.874773 5.292519 5.297407 14.259437 3.879730 20 C 6.868958 4.803038 5.341959 13.625832 3.857778 21 C 6.054234 2.209457 1.326417 12.228955 3.627667 22 C 2.320486 6.530317 7.999782 7.796235 4.856549 23 C 7.425973 5.451987 5.558602 14.542127 4.346913 24 C 2.462296 6.699532 8.594254 5.409660 5.569989 25 C 6.402208 1.327307 1.358617 11.664052 4.162323 26 C 3.755847 7.888997 9.672564 4.843465 6.867288 27 C 2.839745 6.472161 8.548180 4.846309 5.617702 28 C 4.892867 8.731034 10.579810 3.518413 7.962717 29 C 4.227813 7.470193 9.558836 3.520805 6.909604 30 C 5.089749 8.550449 10.534412 2.596319 7.988915 31 C 6.487882 9.673185 11.660004 1.164081 9.306493 32 H 3.335105 5.009589 6.142377 10.967714 2.150336 33 H 2.940336 2.742392 4.175037 9.430106 2.165799 34 H 4.054054 3.318282 3.933012 11.099099 2.198941 35 H 2.828439 5.333013 7.219392 9.367825 2.846768 36 H 4.088010 5.567633 7.045339 11.113291 2.785711 37 H 3.283486 6.433008 8.035628 10.197371 3.518197 38 H 3.788384 1.954446 4.091200 9.702300 1.947425 39 H 5.310909 3.616008 5.019036 11.571459 2.721399 40 H 7.601879 6.123895 5.848614 15.093544 4.741060 41 H 7.615199 5.380269 5.931166 14.044949 4.727919 42 H 6.406618 3.239005 2.152905 12.843519 4.031392 43 H 3.363363 7.396542 8.750749 7.766149 5.878768 44 H 7.108638 2.105871 2.152983 11.815036 5.000018 45 H 4.118425 8.319204 9.947661 5.643804 7.166935 46 H 2.458382 5.719208 7.880464 5.664504 4.828831 47 H 5.859096 9.685587 11.458116 3.499054 8.944758 48 H 4.855646 7.587674 9.736640 3.503337 7.227513 11 12 13 14 15 11 C 0.000000 12 C 2.561773 0.000000 13 C 2.541601 2.545987 0.000000 14 C 1.539692 3.928076 3.095664 0.000000 15 C 1.512013 2.925757 3.897422 2.497773 0.000000 16 C 3.175825 3.118373 1.398049 3.850068 4.509564 17 C 3.587632 3.661205 1.400515 3.651851 4.947404 18 C 3.693282 4.465316 5.945288 4.303685 2.231754 19 C 4.457531 4.424800 2.458082 4.871316 5.849086 20 C 4.763390 4.828791 2.447318 4.708877 6.200134 21 C 4.940239 2.548115 3.661228 6.168768 5.467411 22 C 3.933982 4.628955 6.237546 4.770096 2.452369 23 C 5.091629 5.111693 2.804542 5.209188 6.555290 24 C 4.958740 5.571357 7.077656 5.361482 3.596142 25 C 5.685741 3.496030 4.289697 6.626709 6.184314 26 C 6.194447 6.723651 8.380426 6.635381 4.748648 27 C 5.236798 5.798789 7.082805 5.415981 4.132041 28 C 7.387045 7.842879 9.482169 7.715373 5.997549 29 C 6.601474 7.063248 8.352634 6.690968 5.520562 30 C 7.570120 7.998968 9.477931 7.747290 6.328516 31 C 8.947186 9.318831 10.777560 9.057390 7.742121 32 H 1.093521 2.835567 2.641630 2.156353 2.111453 33 H 2.804435 1.091888 3.479776 4.161537 2.588884 34 H 2.781951 1.089254 2.839987 4.260332 3.143025 35 H 2.173673 4.205151 3.567020 1.090528 2.758454 36 H 2.180606 4.266926 2.725437 1.092720 3.453225 37 H 2.171215 4.724665 4.036149 1.093349 2.723008 38 H 3.236409 2.422450 2.761483 3.799091 3.769706 39 H 3.777099 3.894488 2.133534 3.661085 4.978495 40 H 5.166347 5.106874 3.433367 5.646867 6.485180 41 H 5.647001 5.736992 3.432400 5.413925 7.059562 42 H 5.128957 2.887140 3.957673 6.443332 5.651578 43 H 4.968397 5.514282 7.241678 5.807099 3.512139 44 H 6.536204 4.479811 5.093232 7.346850 7.023118 45 H 6.382976 6.916168 8.653887 6.936503 4.880923 46 H 4.582023 5.187282 6.232672 4.662505 3.721605 47 H 8.327267 8.751532 10.468341 8.687452 6.895109 48 H 7.061503 7.481452 8.594657 7.022883 6.148521 16 17 18 19 20 16 C 0.000000 17 C 2.375415 0.000000 18 C 6.672708 6.865428 0.000000 19 C 1.387656 2.790764 8.034671 0.000000 20 C 2.761533 1.394684 8.200823 2.429840 0.000000 21 C 3.802211 4.347585 6.844876 4.569565 5.038255 22 C 6.695843 7.346619 1.374800 8.047109 8.610029 23 C 2.371612 2.392327 8.690639 1.389758 1.388842 24 C 7.944545 7.843554 1.474320 9.300500 9.214956 25 C 4.955104 4.414055 7.272923 5.639938 5.155997 26 C 9.164819 9.208135 2.517829 10.533605 10.575359 27 C 8.137590 7.618249 2.489547 9.447022 8.995589 28 C 10.359133 10.201754 3.790199 11.721688 11.583281 29 C 9.458969 8.787046 3.771862 10.751983 10.155091 30 C 10.499551 10.021255 4.287476 11.829436 11.400761 31 C 11.845838 11.239709 5.719698 13.161878 12.610351 32 H 2.751592 3.861681 4.323022 3.980808 4.829030 33 H 4.150651 4.512992 3.634903 5.486789 5.771200 34 H 2.903200 4.139096 4.800277 4.182276 5.134616 35 H 4.582340 3.867830 4.123533 5.605383 5.021677 36 H 3.391584 3.026294 5.370767 4.176143 3.871713 37 H 4.564745 4.652753 4.315137 5.528207 5.599982 38 H 4.050800 2.938612 4.955991 5.114111 4.263142 39 H 3.355620 1.083141 6.665477 3.873848 2.150758 40 H 2.155714 3.873670 8.679754 1.082964 3.415722 41 H 3.845242 2.168314 8.973996 3.404664 1.083803 42 H 3.722152 4.825431 7.119161 4.414311 5.393067 43 H 7.616823 8.388052 2.218659 8.956196 9.637506 44 H 5.846834 4.975280 7.978619 6.431086 5.627699 45 H 9.293762 9.603323 2.749691 10.663048 10.943226 46 H 7.371681 6.655828 2.676684 8.637990 8.023225 47 H 11.292533 11.233189 4.665161 12.663040 12.612896 48 H 9.792339 8.863254 4.638806 11.032386 10.200157 21 22 23 24 25 21 C 0.000000 22 C 6.932732 0.000000 23 C 5.113565 8.892197 0.000000 24 C 7.813425 2.545929 9.844891 0.000000 25 C 2.096150 7.723062 5.703669 7.935731 0.000000 26 C 8.879636 3.039559 11.152246 1.406656 9.073483 27 C 7.935271 3.785542 9.801320 1.406148 7.697174 28 C 9.899618 4.425525 12.257339 2.431730 9.876236 29 C 9.059225 4.970523 11.037292 2.431541 8.623745 30 C 9.988163 5.236565 12.213324 2.813344 9.677927 31 C 11.205274 6.645183 13.485651 4.245582 10.741292 32 H 4.984660 4.229306 4.851357 5.704905 6.081532 33 H 3.212939 3.873059 6.152311 4.642273 3.882215 34 H 2.657971 4.650003 5.125315 6.050433 4.151348 35 H 6.442751 4.885437 5.761868 4.931079 6.572381 36 H 6.201633 5.795174 4.353039 6.425761 6.645002 37 H 7.049431 4.632134 5.963558 5.385694 7.642905 38 H 3.707811 5.715325 5.166450 5.629212 3.179773 39 H 4.727857 7.336959 3.378084 7.474861 4.352593 40 H 5.077682 8.540726 2.164801 10.009901 6.383310 41 H 5.822827 9.485073 2.146147 9.893389 5.626527 42 H 1.080779 7.000524 5.192368 8.205511 3.155013 43 H 7.679249 1.079816 9.864502 2.953049 8.537019 44 H 3.140595 8.542340 6.306381 8.498977 1.081039 45 H 9.062122 2.743214 11.398416 2.166778 9.483401 46 H 7.311930 4.048751 8.895047 2.149111 6.966426 47 H 10.764466 5.085736 13.248651 3.414347 10.800994 48 H 9.359390 5.911229 11.186575 3.414187 8.692048 26 27 28 29 30 26 C 0.000000 27 C 2.418495 0.000000 28 C 1.387763 2.793971 0.000000 29 C 2.793094 1.388806 2.429813 0.000000 30 C 2.418917 2.419382 1.406187 1.405070 0.000000 31 C 3.728113 3.729859 2.459641 2.460591 1.432239 32 H 6.831543 6.156130 8.100924 7.538119 8.418138 33 H 5.744395 4.918989 6.835451 6.155746 7.020151 34 H 7.095445 6.485531 8.306421 7.790438 8.621384 35 H 6.264083 4.732956 7.209541 5.921574 7.069973 36 H 7.717290 6.404309 8.781526 7.648178 8.759061 37 H 6.538294 5.597197 7.644532 6.853430 7.789715 38 H 6.967266 5.254304 7.812114 6.325086 7.539444 39 H 8.868692 7.070336 9.754699 8.146615 9.440364 40 H 11.183938 10.265716 12.421110 11.598185 12.619238 41 H 11.278416 9.545549 12.214625 10.628183 11.925818 42 H 9.203897 8.490664 10.305392 9.671834 10.525894 43 H 2.930999 4.329013 4.269919 5.332408 5.315799 44 H 9.633952 8.109336 10.323130 8.911065 9.997283 45 H 1.084648 3.407960 2.132926 3.877633 3.394746 46 H 3.396815 1.083362 3.877273 2.149469 3.404291 47 H 2.149339 3.878414 1.084453 3.412065 2.160585 48 H 3.877627 2.150166 3.412154 1.084541 2.159376 31 32 33 34 35 31 C 0.000000 32 H 9.821433 0.000000 33 H 8.335720 3.267429 0.000000 34 H 9.980719 2.629575 1.779088 0.000000 35 H 8.315527 3.063956 4.270103 4.764434 0.000000 36 H 10.042694 2.503347 4.732195 4.556617 1.775854 37 H 9.104798 2.482213 4.865858 4.902326 1.774154 38 H 8.703058 4.050272 2.603604 3.473010 3.496515 39 H 10.589972 4.319550 4.553199 4.598326 3.560259 40 H 13.978534 4.507143 6.161616 4.661345 6.475534 41 H 13.073194 5.806944 6.626573 6.135051 5.581849 42 H 11.790038 4.945980 3.598742 2.559921 6.873920 43 H 6.654059 5.163417 4.722721 5.440158 5.938319 44 H 10.961176 7.015304 4.777190 5.203758 7.174035 45 H 4.590622 6.865869 5.958910 7.126353 6.724130 46 H 4.607208 5.586932 4.423750 5.973578 3.882714 47 H 2.680029 8.979717 7.727757 9.149643 8.226371 48 H 2.681618 8.064407 6.636902 8.305203 6.140246 36 37 38 39 40 36 H 0.000000 37 H 1.772077 0.000000 38 H 4.007613 4.832611 0.000000 39 H 3.172161 4.718401 2.452421 0.000000 40 H 4.980458 6.174908 6.090267 4.956720 0.000000 41 H 4.536847 6.303844 4.813033 2.502244 4.303149 42 H 6.461887 7.223617 4.534850 5.382543 4.705099 43 H 6.827127 5.587450 6.715194 8.399949 9.381518 44 H 7.335821 8.393913 3.707551 4.751141 7.209128 45 H 8.023284 6.742459 7.502336 9.375163 11.224366 46 H 5.578977 4.992055 4.336062 6.051398 9.509732 47 H 9.764921 8.554809 8.845033 10.812675 13.324360 48 H 7.896590 7.271146 6.399574 8.116510 11.937004 41 42 43 44 45 41 H 0.000000 42 H 6.266577 0.000000 43 H 10.531528 7.675943 0.000000 44 H 5.914132 4.170401 9.357619 0.000000 45 H 11.716539 9.263916 2.270846 10.126289 0.000000 46 H 8.527281 7.932013 4.798816 7.354908 4.300771 47 H 13.265638 11.123098 4.719970 11.254282 2.455993 48 H 10.570309 10.062576 6.353240 8.858583 4.962142 46 47 48 46 H 0.000000 47 H 4.961722 0.000000 48 H 2.481818 4.307477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693961 0.0623406 0.0590635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3871033216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000731 -0.000530 -0.001792 Rot= 1.000000 -0.000012 0.000052 -0.000046 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 5.30D-15 for 1628 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1626 967. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549648 A.U. after 9 cycles NFock= 9 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 -0.000023241 0.000000689 -0.000043201 2 9 0.000026275 0.000008004 0.000038681 3 9 0.000105749 0.000025681 0.000031354 4 8 -0.000029639 0.000084747 0.000032507 5 7 0.000016806 -0.000113797 0.000070729 6 7 -0.000059968 -0.000082408 0.000107312 7 7 -0.000184986 0.000053930 0.000022505 8 7 0.000238325 -0.000220606 -0.000076335 9 7 -0.000052624 -0.000024585 0.000019699 10 6 0.000045729 0.000037213 -0.000034905 11 6 0.000018670 -0.000043562 -0.000020789 12 6 -0.000000714 0.000049423 0.000043482 13 6 -0.000024662 -0.000011473 -0.000024651 14 6 -0.000001830 -0.000068158 -0.000059725 15 6 -0.000016759 0.000055454 -0.000002852 16 6 -0.000041350 -0.000007830 -0.000013803 17 6 -0.000037361 0.000024495 -0.000025270 18 6 -0.000009067 0.000024364 0.000042039 19 6 0.000066002 0.000013858 0.000033749 20 6 0.000029861 -0.000007049 0.000035560 21 6 -0.000081623 -0.000045493 0.000166283 22 6 0.000070480 0.000004731 -0.000004775 23 6 -0.000145693 -0.000031408 -0.000082610 24 6 0.000068122 -0.000021052 0.000038214 25 6 0.000035741 0.000287472 -0.000204402 26 6 0.000020742 0.000028966 -0.000038637 27 6 0.000012904 0.000039924 -0.000116306 28 6 -0.000084795 -0.000029867 0.000029173 29 6 -0.000023858 -0.000033081 0.000079771 30 6 0.000011100 0.000011864 -0.000052984 31 6 0.000059836 0.000036994 -0.000014915 32 1 0.000006575 -0.000006643 0.000022410 33 1 0.000009206 -0.000005956 0.000004810 34 1 -0.000032856 -0.000020691 -0.000001550 35 1 -0.000006772 0.000015845 0.000030789 36 1 0.000013928 -0.000013436 -0.000001943 37 1 -0.000006216 -0.000003098 -0.000007983 38 1 -0.000017107 -0.000003395 -0.000057300 39 1 0.000024106 0.000012038 0.000023847 40 1 -0.000008967 -0.000003219 -0.000003207 41 1 -0.000015373 -0.000001512 -0.000003518 42 1 -0.000019454 -0.000030812 0.000018863 43 1 0.000031062 -0.000007634 -0.000005418 44 1 0.000001161 0.000018731 -0.000027359 45 1 -0.000008922 -0.000007430 0.000030381 46 1 -0.000001233 -0.000002674 0.000019893 47 1 0.000017712 0.000001866 0.000004304 48 1 0.000004977 0.000010580 -0.000021917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287472 RMS 0.000060115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274461 RMS 0.000040358 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.93D-06 DEPred=-8.38D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 4.5681D-01 1.0603D-01 Trust test= 9.47D-01 RLast= 3.53D-02 DXMaxT set to 2.72D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00382 0.00622 0.00692 0.00750 Eigenvalues --- 0.00945 0.01094 0.01167 0.01444 0.01569 Eigenvalues --- 0.01587 0.01655 0.01658 0.01710 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02113 0.02114 0.02129 0.02131 0.02139 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02294 0.02417 0.02436 Eigenvalues --- 0.02498 0.02514 0.02852 0.03775 0.04747 Eigenvalues --- 0.04865 0.05113 0.05469 0.05519 0.05608 Eigenvalues --- 0.05795 0.06568 0.07531 0.09321 0.12844 Eigenvalues --- 0.14252 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16033 0.16193 0.16975 Eigenvalues --- 0.17417 0.19001 0.19139 0.21789 0.22213 Eigenvalues --- 0.22487 0.22871 0.23185 0.23611 0.23756 Eigenvalues --- 0.24145 0.24449 0.24599 0.24778 0.24980 Eigenvalues --- 0.24997 0.25000 0.25000 0.25088 0.25165 Eigenvalues --- 0.25660 0.26841 0.27692 0.28330 0.28658 Eigenvalues --- 0.29609 0.30918 0.31859 0.32348 0.34418 Eigenvalues --- 0.34457 0.34532 0.34626 0.34806 0.35072 Eigenvalues --- 0.35276 0.35345 0.35423 0.35438 0.35528 Eigenvalues --- 0.35589 0.35611 0.35643 0.35861 0.35941 Eigenvalues --- 0.36045 0.38163 0.40583 0.41119 0.41764 Eigenvalues --- 0.42360 0.42422 0.43091 0.44664 0.45120 Eigenvalues --- 0.45764 0.46098 0.46537 0.46721 0.46861 Eigenvalues --- 0.47054 0.47556 0.47713 0.48419 0.50711 Eigenvalues --- 0.51561 0.52197 0.53614 0.54439 0.58855 Eigenvalues --- 0.60746 0.64400 1.25181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.13306191D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86083 0.17175 0.01347 -0.05151 0.01362 RFO-DIIS coefs: -0.00816 Iteration 1 RMS(Cart)= 0.00291425 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00003 0.00005 0.00001 3.34178 R2 3.26020 0.00007 -0.00007 0.00032 0.00025 3.26046 R3 2.57546 0.00004 -0.00004 0.00015 0.00011 2.57557 R4 2.54682 -0.00011 0.00008 -0.00034 -0.00026 2.54657 R5 2.67185 0.00003 0.00005 -0.00011 -0.00006 2.67179 R6 1.84841 0.00000 -0.00001 0.00002 0.00002 1.84843 R7 2.57426 0.00017 -0.00003 0.00026 0.00023 2.57449 R8 2.75430 -0.00004 -0.00001 -0.00004 -0.00005 2.75425 R9 2.54781 -0.00004 -0.00003 0.00004 0.00001 2.54782 R10 2.45399 -0.00008 0.00006 -0.00023 -0.00017 2.45382 R11 2.61627 0.00002 0.00002 -0.00007 -0.00005 2.61622 R12 2.50825 -0.00003 -0.00001 0.00000 -0.00001 2.50824 R13 2.50656 0.00005 0.00003 -0.00008 -0.00005 2.50651 R14 2.56741 -0.00000 0.00004 -0.00014 -0.00010 2.56731 R15 2.19979 -0.00006 0.00002 -0.00009 -0.00007 2.19973 R16 2.97127 0.00013 -0.00011 0.00048 0.00037 2.97164 R17 2.93938 -0.00001 -0.00006 0.00005 -0.00002 2.93937 R18 2.91480 0.00002 0.00005 -0.00009 -0.00004 2.91476 R19 2.90960 0.00007 0.00003 0.00010 0.00013 2.90973 R20 2.85729 0.00005 -0.00001 0.00009 0.00008 2.85737 R21 2.06646 0.00001 -0.00002 0.00013 0.00010 2.06656 R22 2.06337 0.00001 0.00001 0.00001 0.00002 2.06339 R23 2.05839 0.00002 -0.00003 0.00010 0.00008 2.05847 R24 2.64193 -0.00000 0.00003 -0.00007 -0.00004 2.64189 R25 2.64659 -0.00001 0.00002 -0.00009 -0.00007 2.64652 R26 2.06080 -0.00002 0.00003 -0.00010 -0.00007 2.06073 R27 2.06494 -0.00001 -0.00003 0.00004 0.00001 2.06495 R28 2.06613 -0.00000 -0.00001 0.00002 0.00001 2.06615 R29 2.62229 -0.00003 0.00001 -0.00006 -0.00005 2.62224 R30 2.63557 -0.00000 0.00001 -0.00000 0.00000 2.63557 R31 2.04684 0.00000 -0.00001 0.00003 0.00002 2.04686 R32 2.59800 -0.00004 0.00001 -0.00005 -0.00005 2.59795 R33 2.78606 0.00003 -0.00001 0.00006 0.00005 2.78611 R34 2.62626 0.00004 -0.00002 0.00009 0.00007 2.62634 R35 2.04650 0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62453 0.00000 -0.00001 0.00000 -0.00000 2.62453 R37 2.04809 0.00001 -0.00000 0.00001 0.00001 2.04810 R38 2.04238 0.00003 -0.00002 0.00011 0.00009 2.04247 R39 2.04056 0.00002 -0.00000 0.00003 0.00002 2.04058 R40 2.65819 -0.00003 0.00004 -0.00016 -0.00012 2.65807 R41 2.65723 0.00006 0.00001 0.00001 0.00002 2.65726 R42 2.04287 0.00003 -0.00001 0.00008 0.00007 2.04294 R43 2.62249 -0.00005 0.00001 -0.00008 -0.00007 2.62242 R44 2.04969 0.00003 -0.00003 0.00013 0.00011 2.04979 R45 2.62446 -0.00003 -0.00000 -0.00002 -0.00002 2.62444 R46 2.04726 -0.00001 -0.00001 0.00002 0.00001 2.04727 R47 2.65731 0.00003 0.00002 -0.00003 -0.00001 2.65730 R48 2.04932 0.00002 -0.00001 0.00006 0.00005 2.04937 R49 2.65520 -0.00001 0.00002 -0.00008 -0.00006 2.65514 R50 2.04948 0.00002 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Maximum Force 0.000274 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.013544 0.000006 NO RMS Displacement 0.002914 0.000004 NO Predicted change in Energy=-1.065035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753934 -1.795525 2.574873 2 9 0 -3.571384 -1.097020 1.759923 3 9 0 -7.054948 -1.118118 -1.390889 4 8 0 -0.881862 0.251549 -1.296632 5 7 0 -2.100909 2.062792 0.693880 6 7 0 1.546544 -1.029638 0.246754 7 7 0 -1.781320 2.765086 -0.428917 8 7 0 -3.434061 3.811579 0.709588 9 7 0 8.647702 1.037626 -1.643572 10 6 0 -1.568073 -0.225463 -0.156216 11 6 0 -0.895453 -1.586133 0.254875 12 6 0 -1.421557 0.809192 0.995928 13 6 0 -3.056701 -0.468142 -0.478969 14 6 0 -0.814661 -2.554881 -0.939219 15 6 0 0.474751 -1.414312 0.870774 16 6 0 -3.984973 -0.888691 0.478075 17 6 0 -3.549334 -0.280292 -1.776416 18 6 0 2.658793 -1.000438 1.070612 19 6 0 -5.327026 -1.114077 0.206755 20 6 0 -4.888804 -0.493511 -2.101233 21 6 0 -3.088155 2.703608 1.351507 22 6 0 2.416634 -1.383557 2.368528 23 6 0 -5.756479 -0.906965 -1.098699 24 6 0 3.952057 -0.572800 0.506437 25 6 0 -2.611447 3.799170 -0.371545 26 6 0 5.141211 -0.622721 1.256052 27 6 0 4.009734 -0.099199 -0.816311 28 6 0 6.347890 -0.209797 0.709059 29 6 0 5.212281 0.315582 -1.373619 30 6 0 6.393134 0.264511 -0.613942 31 6 0 7.636627 0.691105 -1.182430 32 1 0 -1.540727 -2.024929 1.021026 33 1 0 -0.359922 1.020418 1.139304 34 1 0 -1.841713 0.427357 1.925569 35 1 0 -0.159336 -2.149604 -1.710884 36 1 0 -1.805243 -2.722254 -1.369082 37 1 0 -0.415113 -3.518391 -0.611439 38 1 0 -1.052727 1.212233 -1.364925 39 1 0 -2.850726 0.034305 -2.542048 40 1 0 -6.006995 -1.437884 0.984959 41 1 0 -5.258610 -0.344833 -3.109091 42 1 0 -3.509929 2.337185 2.276726 43 1 0 3.104802 -1.441833 3.198625 44 1 0 -2.615595 4.565991 -1.133579 45 1 0 5.130405 -0.993248 2.275452 46 1 0 3.095975 -0.060764 -1.397047 47 1 0 7.258334 -0.254028 1.296619 48 1 0 5.244573 0.680574 -2.394419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456504 0.000000 3 F 8.784349 4.697156 0.000000 4 O 4.674922 4.288904 6.323912 0.000000 5 N 5.155082 3.644606 6.245554 2.954456 0.000000 6 N 2.575840 5.337359 8.756447 3.149704 4.802807 7 N 6.020751 4.786566 6.619352 2.807102 1.362361 8 N 7.242804 5.021594 6.467205 4.817930 2.199045 9 N 9.387950 12.862603 15.851949 9.568222 11.047501 10 C 3.913522 2.905934 5.694476 1.413851 2.498537 11 C 2.854245 3.108859 6.392727 2.405085 3.867880 12 C 3.743045 2.973060 6.414554 2.420344 1.457485 13 C 5.060517 2.381811 4.152114 2.432376 2.948684 14 C 3.922493 4.124348 6.419461 2.829896 5.064025 15 C 1.768395 4.154813 7.867606 3.051744 4.330770 16 C 5.260813 1.362934 3.601445 3.752204 3.508208 17 C 6.304583 3.629493 3.624902 2.761966 3.700045 18 C 2.554106 6.268938 10.021457 4.439319 5.672747 19 C 6.561282 2.344120 2.353338 4.887186 4.553857 20 C 7.443232 4.124117 2.363663 4.154285 4.703159 21 C 6.041562 3.852932 6.153192 4.230008 1.348249 22 C 1.725361 6.025684 10.193848 5.194906 5.923678 23 C 7.527957 3.603120 1.347584 5.014301 5.039443 24 C 4.000185 7.645142 11.182638 5.224690 6.604535 25 C 7.162946 5.425616 6.705482 4.053747 2.100188 26 C 4.728950 8.740032 12.489917 6.599845 7.744438 27 C 4.997789 8.068828 11.126344 4.927621 6.655437 28 C 6.106402 10.014164 13.596724 7.516977 8.749119 29 C 6.318562 9.432248 12.350737 6.094965 7.798079 30 C 6.798005 10.333471 13.541278 7.306969 8.780260 31 C 8.226307 11.724946 14.804024 8.530587 10.011078 32 H 2.780743 2.351712 6.086565 3.314814 4.138875 33 H 3.351278 3.896434 7.469845 2.607176 2.077494 34 H 3.478532 2.311477 6.369082 3.366720 2.063707 35 H 4.396265 4.979609 6.979673 2.541493 5.224641 36 H 4.791972 3.943515 5.489366 3.114705 5.219185 37 H 3.806248 4.631247 7.103258 3.860025 5.974560 38 H 5.275665 4.630437 6.438778 0.978147 2.461871 39 H 6.521099 4.506240 4.508739 2.339804 3.892071 40 H 6.954559 2.578557 2.616315 5.858910 5.253281 41 H 8.400157 5.207669 2.603272 4.774579 5.498210 42 H 5.945479 3.473417 6.160980 4.901582 2.136828 43 H 2.457793 6.838145 11.152980 6.242465 6.756891 44 H 8.097853 6.430830 7.216866 4.652615 3.141737 45 H 4.459463 8.717665 12.725584 7.103285 8.008286 46 H 4.926530 7.449426 10.205845 3.991342 5.990748 47 H 6.805687 10.872354 14.589017 8.558233 9.660558 48 H 7.140782 9.906538 12.470789 6.238782 8.087287 6 7 8 9 10 6 N 0.000000 7 N 5.092262 0.000000 8 N 6.961179 2.263381 0.000000 9 N 7.633699 10.640677 12.617495 0.000000 10 C 3.241900 3.010519 4.530920 10.400465 0.000000 11 C 2.504616 4.492821 5.982189 10.077699 1.572525 12 C 3.571020 2.446453 3.625809 10.411970 1.555446 13 C 4.693806 3.476042 4.457700 11.858190 1.542425 14 C 3.050933 5.431104 7.078958 10.145863 2.570392 15 C 1.298505 4.924065 6.527996 8.895564 2.577053 16 C 5.538146 4.362203 4.738106 12.953631 2.585267 17 C 5.533779 3.770405 4.789250 12.268751 2.559971 18 C 1.384446 6.011851 7.772304 6.883860 4.469014 19 C 6.874204 5.293771 5.300778 14.259963 3.879576 20 C 6.871258 4.803286 5.343295 13.630511 3.857746 21 C 6.052937 2.209414 1.326390 12.226052 3.628132 22 C 2.320397 6.531443 7.998259 7.796491 4.857304 23 C 7.426940 5.452931 5.561312 14.545059 4.346891 24 C 2.462241 6.699850 8.591786 5.409722 5.570600 25 C 6.402232 1.327303 1.358564 11.662445 4.163253 26 C 3.755782 7.889093 9.669381 4.843557 6.867809 27 C 2.839566 6.472288 8.545914 4.846387 5.618149 28 C 4.892728 8.730920 10.576295 3.518532 7.963128 29 C 4.227630 7.470139 9.556201 3.520843 6.909992 30 C 5.089701 8.550368 10.531248 2.596329 7.989393 31 C 6.487884 9.672999 11.656639 1.164045 9.306972 32 H 3.334868 5.010435 6.143821 10.967379 2.150517 33 H 2.938364 2.742911 4.174395 9.427724 2.165691 34 H 4.052350 3.318468 3.932828 11.096803 2.198836 35 H 2.827843 5.331834 7.219295 9.366262 2.846727 36 H 4.087830 5.567350 7.047333 11.111980 2.785904 37 H 3.283061 6.432878 8.036643 10.195940 3.518511 38 H 3.792058 1.954050 4.090349 9.706001 1.947698 39 H 5.314638 3.614709 5.018089 11.577036 2.721190 40 H 7.600497 6.125384 5.852579 15.092961 4.740915 41 H 7.618450 5.380193 5.931867 14.051492 4.727979 42 H 6.405014 3.239088 2.153024 12.839999 4.032019 43 H 3.363274 7.398069 8.749307 7.766487 5.879649 44 H 7.109134 2.106139 2.153204 11.814030 5.001057 45 H 4.118373 8.319292 9.944263 5.643985 7.167434 46 H 2.457953 5.719328 7.878726 5.664707 4.829092 47 H 5.859039 9.685446 11.454304 3.499062 8.945223 48 H 4.855516 7.587592 9.734307 3.503219 7.227904 11 12 13 14 15 11 C 0.000000 12 C 2.561938 0.000000 13 C 2.541539 2.545702 0.000000 14 C 1.539760 3.928117 3.097265 0.000000 15 C 1.512057 2.924999 3.897204 2.497911 0.000000 16 C 3.175118 3.118025 1.398029 3.851726 4.507731 17 C 3.588098 3.660642 1.400479 3.654188 4.948422 18 C 3.693390 4.464258 5.945705 4.303556 2.231874 19 C 4.456903 4.424301 2.458012 4.873459 5.847365 20 C 4.763604 4.828172 2.447241 4.711493 6.200680 21 C 4.940893 2.548097 3.662190 6.169920 5.466505 22 C 3.934271 4.628595 6.237277 4.770164 2.452574 23 C 5.091463 5.111184 2.804538 5.211777 6.554728 24 C 4.958678 5.570030 7.078465 5.360986 3.596184 25 C 5.686698 3.496540 4.291823 6.627569 6.184527 26 C 6.194501 6.722200 8.380928 6.635124 4.748779 27 C 5.236342 5.797268 7.084097 5.414820 4.131814 28 C 7.386921 7.841234 9.482852 7.714816 5.997563 29 C 6.600979 7.061601 8.354081 6.689716 5.520328 30 C 7.569889 7.997359 9.479155 7.746424 6.328513 31 C 8.946958 9.317183 10.778960 9.056482 7.742151 32 H 1.093576 2.836736 2.640407 2.156521 2.111299 33 H 2.804124 1.091899 3.479545 4.160506 2.587797 34 H 2.782224 1.089295 2.839000 4.260938 3.141711 35 H 2.173379 4.204106 3.569265 1.090490 2.758202 36 H 2.180763 4.267505 2.727539 1.092725 3.453410 37 H 2.171371 4.724885 4.037271 1.093357 2.723227 38 H 3.237180 2.423242 2.761247 3.798559 3.772304 39 H 3.777789 3.893616 2.133348 3.663128 4.980426 40 H 5.165545 5.106438 3.433325 5.648935 6.482795 41 H 5.647498 5.736368 3.432368 5.416765 7.060775 42 H 5.129892 2.887301 3.958426 6.445082 5.650497 43 H 4.968755 5.514247 7.241332 5.807135 3.512380 44 H 6.537226 4.480409 5.095644 7.347650 7.023653 45 H 6.383198 6.914780 8.653975 6.936615 4.881140 46 H 4.581167 5.185677 6.234119 4.660826 3.721010 47 H 8.327304 8.749936 10.468931 8.687126 6.895259 48 H 7.060923 7.479859 8.596490 7.021403 6.148271 16 17 18 19 20 16 C 0.000000 17 C 2.375428 0.000000 18 C 6.671073 6.867679 0.000000 19 C 1.387630 2.790761 8.033210 0.000000 20 C 2.761505 1.394686 8.202670 2.429804 0.000000 21 C 3.804180 4.347442 6.842973 4.571403 5.038385 22 C 6.693227 7.347825 1.374776 8.044262 8.610481 23 C 2.371662 2.392385 8.690882 1.389797 1.388841 24 C 7.943365 7.846519 1.474347 9.299686 9.217758 25 C 4.958274 4.415349 7.272653 5.643474 5.158032 26 C 9.163146 9.210793 2.517829 10.532162 10.577772 27 C 8.137204 7.621950 2.489529 9.447313 8.999472 28 C 10.357718 10.204783 3.790155 11.720652 11.586265 29 C 9.458781 8.791087 3.771800 10.752604 10.159526 30 C 10.498928 10.025010 4.287554 11.829462 11.404769 31 C 11.845448 11.243761 5.719821 13.162250 12.614831 32 H 2.749577 3.860563 4.322963 3.978536 4.827356 33 H 4.150051 4.512829 3.633347 5.486150 5.770948 34 H 2.901859 4.137805 4.798344 4.180639 5.133021 35 H 4.584424 3.871784 4.123002 5.608447 5.026220 36 H 3.394874 3.028359 5.370695 4.180006 3.874492 37 H 4.565771 4.654654 4.314890 5.529652 5.602080 38 H 4.050753 2.937686 4.960154 5.113856 4.262300 39 H 3.355530 1.083151 6.669093 3.873856 2.150969 40 H 2.155717 3.873668 8.677244 1.082964 3.415666 41 H 3.845217 2.168366 8.976915 3.404593 1.083808 42 H 3.723855 4.825007 7.116711 4.415635 5.392649 43 H 7.613953 8.389144 2.218602 8.952901 9.637715 44 H 5.850315 4.977104 7.978894 6.435179 5.630488 45 H 9.291481 9.605406 2.749647 10.660768 10.944846 46 H 7.371660 6.659748 2.676462 8.638783 8.027443 47 H 11.290916 11.236100 4.665189 12.661705 12.615694 48 H 9.792770 8.867807 4.638804 11.033837 10.205379 21 22 23 24 25 21 C 0.000000 22 C 6.931230 0.000000 23 C 5.114655 8.890927 0.000000 24 C 7.811120 2.546023 9.846004 0.000000 25 C 2.096763 7.723358 5.706810 7.935022 0.000000 26 C 8.876714 3.039704 11.152815 1.406592 9.072261 27 C 7.933171 3.785597 9.803629 1.406161 7.696437 28 C 9.896445 4.425644 12.258457 2.431633 9.874677 29 C 9.056833 4.970552 11.040103 2.431460 8.622660 30 C 9.985341 5.236774 12.215581 2.813395 9.676521 31 C 11.202320 6.645439 13.488370 4.245679 10.739676 32 H 4.986263 4.229400 4.849293 5.704749 6.083242 33 H 3.212697 3.872899 6.151934 4.640261 3.882461 34 H 2.657910 4.648564 5.123671 6.048308 4.151909 35 H 6.442817 4.885084 5.766015 4.930149 6.572260 36 H 6.203826 5.795350 4.356678 6.425280 6.646354 37 H 7.050645 4.632118 5.965497 5.385010 7.643830 38 H 3.707583 5.719551 5.165961 5.633490 3.179411 39 H 4.726661 7.339562 3.378260 7.479285 4.352304 40 H 5.079955 8.536670 2.164778 10.008000 6.387221 41 H 5.822440 9.486445 2.146053 9.897495 5.628000 42 H 1.080828 6.998321 5.192782 8.202633 3.155632 43 H 7.677842 1.079830 9.862828 2.953122 8.537549 44 H 3.141247 8.543138 6.310278 8.498875 1.081077 45 H 9.058982 2.743275 11.398095 2.166724 9.482096 46 H 7.310251 4.048560 8.897808 2.149025 6.966019 47 H 10.761063 5.085950 13.249499 3.414304 10.799249 48 H 9.357296 5.911306 11.190277 3.414163 8.691071 26 27 28 29 30 26 C 0.000000 27 C 2.418471 0.000000 28 C 1.387725 2.793914 0.000000 29 C 2.792961 1.388796 2.429646 0.000000 30 C 2.418959 2.419469 1.406181 1.405038 0.000000 31 C 3.728194 3.730010 2.459715 2.460697 1.432284 32 H 6.831524 6.155637 8.100759 7.537601 8.417886 33 H 5.742473 4.916490 6.833248 6.153131 7.017765 34 H 7.093106 6.483411 8.303943 7.788194 8.619069 35 H 6.263376 4.731339 7.208534 5.919895 7.068669 36 H 7.717033 6.403119 8.780927 7.646836 8.758104 37 H 6.537979 5.595724 7.643868 6.851849 7.788618 38 H 6.971474 5.258265 7.816183 6.328853 7.543408 39 H 8.872897 7.075444 9.759294 8.152081 9.445609 40 H 11.181256 10.265063 12.418836 11.597831 12.618155 41 H 11.282197 9.550884 12.219138 10.634263 11.931479 42 H 9.200275 8.488121 10.301519 9.668963 10.522481 43 H 2.931125 4.329120 4.270067 5.332484 5.316051 44 H 9.633333 8.109232 10.322186 8.910625 9.996497 45 H 1.084704 3.407964 2.132991 3.877558 3.394854 46 H 3.396722 1.083369 3.877221 2.149636 3.404455 47 H 2.149370 3.878382 1.084478 3.411886 2.160485 48 H 3.877525 2.150185 3.411985 1.084571 2.159259 31 32 33 34 35 31 C 0.000000 32 H 9.821196 0.000000 33 H 8.333289 3.268398 0.000000 34 H 9.978385 2.631064 1.779224 0.000000 35 H 8.314201 3.063840 4.267651 4.763918 0.000000 36 H 10.041652 2.503767 4.731654 4.558082 1.775885 37 H 9.103648 2.482415 4.865073 4.903115 1.774198 38 H 8.706880 4.050941 2.605367 3.473598 3.495681 39 H 10.595496 4.318801 4.552898 4.596978 3.564250 40 H 13.977790 4.504828 6.160885 4.659769 6.478367 41 H 13.079462 5.805450 6.626456 6.133455 5.587019 42 H 11.786478 4.947987 3.598632 2.560019 6.874503 43 H 6.654360 5.163611 4.723113 5.438985 5.937913 44 H 10.960164 7.016971 4.777568 5.204380 7.173960 45 H 4.590766 6.866000 5.957296 7.123972 6.723793 46 H 4.607483 5.586056 4.421001 5.971499 3.880566 47 H 2.679937 8.979728 7.725723 9.147171 8.225576 48 H 2.681596 8.063827 6.634233 8.303124 6.138351 36 37 38 39 40 36 H 0.000000 37 H 1.772094 0.000000 38 H 4.005806 4.832504 0.000000 39 H 3.172933 4.720287 2.450701 0.000000 40 H 4.984560 6.176257 6.090143 4.956728 0.000000 41 H 4.539329 6.306283 4.812070 2.502636 4.303032 42 H 6.464967 7.225453 4.534863 5.381300 4.706925 43 H 6.827296 5.587350 6.719755 8.402537 9.376843 44 H 7.336937 8.394760 3.707259 4.751342 7.213620 45 H 8.023422 6.742645 7.506505 9.378839 11.220729 46 H 5.577297 4.990000 4.339733 6.056675 9.509704 47 H 9.764555 8.554446 8.849152 10.817190 13.321697 48 H 7.894964 7.269276 6.403008 8.122396 11.937581 41 42 43 44 45 41 H 0.000000 42 H 6.265631 0.000000 43 H 10.532680 7.673693 0.000000 44 H 5.916449 4.171042 9.358680 0.000000 45 H 11.719444 9.259977 2.270803 10.125569 0.000000 46 H 8.532929 7.929990 4.798711 7.355155 4.300660 47 H 13.269982 11.118925 4.720205 11.253130 2.456143 48 H 10.577290 10.060083 6.353375 8.858240 4.962097 46 47 48 46 H 0.000000 47 H 4.961696 0.000000 48 H 2.482098 4.307259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694419 0.0623468 0.0590545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3383842595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000085 -0.000262 0.000431 Rot= 1.000000 0.000035 -0.000014 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2529 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1452 731. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549734 A.U. after 8 cycles NFock= 8 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 0.000004836 0.000005493 -0.000002461 2 9 -0.000020617 -0.000005045 0.000009451 3 9 0.000018079 -0.000000126 0.000002725 4 8 0.000032990 -0.000008182 0.000026413 5 7 -0.000055574 -0.000012536 -0.000112258 6 7 -0.000021001 0.000034024 -0.000005453 7 7 0.000066975 0.000000599 -0.000013132 8 7 -0.000006634 0.000004614 0.000041718 9 7 0.000015790 0.000020899 0.000002013 10 6 -0.000012757 0.000031599 -0.000016546 11 6 -0.000000403 -0.000027421 0.000024529 12 6 0.000034703 0.000017483 0.000025412 13 6 -0.000009567 -0.000009416 -0.000022020 14 6 0.000004694 -0.000010394 -0.000021293 15 6 -0.000009230 -0.000031557 0.000009100 16 6 -0.000040278 -0.000003711 0.000005443 17 6 -0.000019800 0.000000572 -0.000014362 18 6 0.000001018 -0.000032174 0.000011968 19 6 0.000038971 -0.000002383 0.000035742 20 6 0.000011317 0.000007719 -0.000000220 21 6 0.000007972 0.000053817 0.000056624 22 6 0.000012167 0.000006729 -0.000007350 23 6 -0.000025932 0.000006310 -0.000022611 24 6 0.000011804 -0.000003113 0.000022671 25 6 -0.000020721 -0.000068108 0.000021930 26 6 0.000020768 -0.000002814 0.000026556 27 6 0.000019525 0.000022587 -0.000073287 28 6 0.000006267 -0.000014171 0.000042057 29 6 -0.000026756 0.000004478 -0.000021658 30 6 0.000000671 0.000019310 -0.000010036 31 6 -0.000045752 -0.000040757 0.000001357 32 1 0.000027401 0.000021407 -0.000020691 33 1 -0.000004156 0.000012922 0.000016763 34 1 -0.000004064 0.000001514 -0.000019668 35 1 -0.000000839 -0.000005186 -0.000007501 36 1 0.000007528 0.000002998 0.000003834 37 1 -0.000008084 0.000009017 -0.000000088 38 1 -0.000012324 0.000004919 0.000018092 39 1 -0.000006908 -0.000003641 -0.000000822 40 1 -0.000006926 -0.000003566 0.000002276 41 1 -0.000004417 0.000001393 -0.000007516 42 1 -0.000003701 -0.000003557 -0.000012018 43 1 0.000005322 -0.000003923 0.000001399 44 1 0.000004081 -0.000012138 0.000003478 45 1 0.000003933 0.000008117 -0.000004067 46 1 0.000021207 0.000005464 0.000001883 47 1 -0.000002807 -0.000003687 0.000010316 48 1 -0.000008769 0.000003623 -0.000008690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112258 RMS 0.000022776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068138 RMS 0.000016132 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= -8.68D-07 DEPred=-1.07D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-03 DXNew= 4.5681D-01 2.8750D-02 Trust test= 8.15D-01 RLast= 9.58D-03 DXMaxT set to 2.72D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00397 0.00568 0.00625 0.00718 Eigenvalues --- 0.00941 0.01082 0.01172 0.01448 0.01534 Eigenvalues --- 0.01580 0.01654 0.01668 0.01732 0.01768 Eigenvalues --- 0.01904 0.02014 0.02020 0.02085 0.02092 Eigenvalues --- 0.02109 0.02120 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02229 0.02239 0.02324 0.02431 0.02448 Eigenvalues --- 0.02495 0.02676 0.02844 0.03769 0.04800 Eigenvalues --- 0.04864 0.05200 0.05461 0.05527 0.05624 Eigenvalues --- 0.05795 0.06619 0.07510 0.09365 0.12862 Eigenvalues --- 0.14335 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16018 0.16087 0.16210 0.16967 Eigenvalues --- 0.17380 0.18735 0.19169 0.21778 0.22196 Eigenvalues --- 0.22460 0.22900 0.23184 0.23612 0.23951 Eigenvalues --- 0.24135 0.24374 0.24674 0.24922 0.24978 Eigenvalues --- 0.25000 0.25000 0.25043 0.25081 0.25630 Eigenvalues --- 0.26385 0.26837 0.27686 0.28167 0.29093 Eigenvalues --- 0.29582 0.31145 0.31857 0.32973 0.34418 Eigenvalues --- 0.34522 0.34608 0.34679 0.34792 0.35098 Eigenvalues --- 0.35243 0.35345 0.35432 0.35437 0.35534 Eigenvalues --- 0.35597 0.35627 0.35679 0.35872 0.36009 Eigenvalues --- 0.36030 0.38631 0.40725 0.41144 0.41745 Eigenvalues --- 0.42371 0.42437 0.43650 0.44701 0.45429 Eigenvalues --- 0.45746 0.46114 0.46504 0.46788 0.46969 Eigenvalues --- 0.47173 0.47568 0.47986 0.48757 0.50804 Eigenvalues --- 0.51592 0.52166 0.53663 0.54452 0.58818 Eigenvalues --- 0.61379 0.64763 1.25322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.19394035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45977 -0.03840 -0.18236 -0.10807 -0.05202 RFO-DIIS coefs: -0.02859 -0.05033 Iteration 1 RMS(Cart)= 0.00138420 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34178 0.00000 -0.00032 0.00020 -0.00012 3.34166 R2 3.26046 0.00000 0.00004 0.00004 0.00008 3.26053 R3 2.57557 0.00000 -0.00006 0.00007 0.00001 2.57558 R4 2.54657 -0.00002 0.00011 -0.00015 -0.00005 2.54652 R5 2.67179 -0.00003 0.00011 -0.00014 -0.00003 2.67177 R6 1.84843 0.00001 0.00004 -0.00001 0.00003 1.84846 R7 2.57449 -0.00003 0.00003 -0.00001 0.00001 2.57450 R8 2.75425 -0.00002 0.00021 -0.00021 0.00000 2.75425 R9 2.54782 0.00003 -0.00010 0.00012 0.00001 2.54784 R10 2.45382 0.00002 0.00004 -0.00003 0.00001 2.45382 R11 2.61622 0.00002 -0.00015 0.00014 -0.00001 2.61622 R12 2.50824 -0.00001 0.00002 -0.00004 -0.00002 2.50822 R13 2.50651 -0.00004 0.00005 -0.00011 -0.00006 2.50645 R14 2.56731 0.00002 -0.00012 0.00010 -0.00002 2.56730 R15 2.19973 0.00002 -0.00004 0.00003 -0.00001 2.19971 R16 2.97164 0.00003 -0.00023 0.00034 0.00011 2.97176 R17 2.93937 -0.00000 -0.00009 0.00003 -0.00005 2.93931 R18 2.91476 0.00007 -0.00025 0.00042 0.00017 2.91494 R19 2.90973 0.00002 -0.00009 0.00018 0.00009 2.90982 R20 2.85737 0.00001 0.00001 0.00005 0.00006 2.85743 R21 2.06656 -0.00004 0.00011 -0.00016 -0.00005 2.06651 R22 2.06339 0.00000 0.00001 0.00001 0.00001 2.06340 R23 2.05847 -0.00002 0.00009 -0.00010 -0.00001 2.05846 R24 2.64189 0.00005 0.00000 0.00012 0.00012 2.64201 R25 2.64652 0.00003 -0.00017 0.00016 -0.00001 2.64651 R26 2.06073 0.00000 -0.00003 0.00001 -0.00002 2.06071 R27 2.06495 -0.00001 0.00006 -0.00007 -0.00001 2.06494 R28 2.06615 -0.00001 0.00004 -0.00005 -0.00002 2.06613 R29 2.62224 -0.00002 0.00004 -0.00009 -0.00005 2.62219 R30 2.63557 -0.00001 0.00010 -0.00008 0.00002 2.63559 R31 2.04686 -0.00000 0.00002 -0.00002 -0.00000 2.04686 R32 2.59795 -0.00001 0.00006 -0.00008 -0.00001 2.59794 R33 2.78611 0.00002 -0.00003 0.00010 0.00007 2.78618 R34 2.62634 0.00002 -0.00004 0.00010 0.00005 2.62639 R35 2.04651 0.00001 -0.00002 0.00004 0.00001 2.04652 R36 2.62453 0.00000 -0.00008 0.00005 -0.00004 2.62449 R37 2.04810 0.00001 -0.00004 0.00005 0.00002 2.04811 R38 2.04247 -0.00001 0.00004 -0.00003 0.00001 2.04248 R39 2.04058 0.00001 -0.00002 0.00004 0.00001 2.04060 R40 2.65807 0.00002 -0.00006 0.00006 0.00000 2.65807 R41 2.65726 0.00007 -0.00019 0.00030 0.00011 2.65736 R42 2.04294 -0.00001 0.00002 -0.00002 -0.00000 2.04294 R43 2.62242 -0.00003 0.00003 -0.00010 -0.00007 2.62235 R44 2.04979 -0.00001 0.00005 -0.00002 0.00002 2.04982 R45 2.62444 -0.00004 0.00011 -0.00016 -0.00005 2.62439 R46 2.04727 -0.00002 0.00006 -0.00009 -0.00004 2.04724 R47 2.65730 0.00004 -0.00010 0.00017 0.00007 2.65736 R48 2.04937 0.00000 0.00000 0.00002 0.00002 2.04939 R49 2.65514 0.00002 -0.00008 0.00009 0.00000 2.65514 R50 2.04954 0.00001 -0.00001 0.00005 0.00004 2.04958 R51 2.70662 -0.00003 0.00012 -0.00015 -0.00003 2.70660 A1 1.55622 0.00001 0.00001 0.00005 0.00006 1.55628 A2 1.87853 -0.00004 -0.00010 -0.00010 -0.00019 1.87833 A3 2.09999 -0.00002 0.00023 -0.00017 0.00005 2.10004 A4 1.90578 0.00004 -0.00012 0.00024 0.00012 1.90589 A5 2.27711 -0.00002 -0.00008 -0.00006 -0.00014 2.27697 A6 1.96426 -0.00000 -0.00002 0.00009 0.00007 1.96433 A7 1.79187 -0.00006 0.00009 -0.00017 -0.00008 1.79179 A8 1.79219 -0.00003 -0.00002 0.00012 0.00009 1.79229 A9 1.87046 -0.00001 -0.00008 -0.00001 -0.00009 1.87037 A10 1.90427 -0.00002 0.00005 -0.00038 -0.00033 1.90394 A11 1.93127 0.00002 0.00004 0.00008 0.00012 1.93139 A12 1.91946 0.00002 0.00029 -0.00012 0.00017 1.91962 A13 1.90856 0.00001 -0.00017 0.00030 0.00012 1.90868 A14 1.92897 -0.00000 -0.00012 0.00013 0.00000 1.92897 A15 1.94347 -0.00000 -0.00021 0.00018 -0.00003 1.94344 A16 1.97770 0.00000 0.00013 -0.00006 0.00007 1.97777 A17 1.85246 -0.00000 0.00017 -0.00016 0.00001 1.85247 A18 1.91753 -0.00000 0.00001 0.00001 0.00002 1.91755 A19 1.89845 0.00000 -0.00007 0.00012 0.00005 1.89850 A20 1.87018 -0.00000 -0.00003 -0.00010 -0.00012 1.87006 A21 1.95489 -0.00004 0.00016 -0.00033 -0.00017 1.95472 A22 1.89022 0.00000 0.00012 -0.00011 0.00001 1.89023 A23 1.87400 0.00001 -0.00017 0.00012 -0.00005 1.87395 A24 1.89392 0.00002 -0.00003 0.00013 0.00009 1.89401 A25 1.94191 0.00001 -0.00012 0.00014 0.00002 1.94192 A26 1.90791 -0.00001 0.00006 0.00005 0.00011 1.90802 A27 2.14708 0.00002 -0.00026 0.00023 -0.00002 2.14705 A28 2.10859 -0.00001 0.00014 -0.00011 0.00004 2.10863 A29 2.02750 -0.00002 0.00011 -0.00012 -0.00001 2.02749 A30 1.92461 0.00002 -0.00016 0.00013 -0.00003 1.92458 A31 1.93251 -0.00001 -0.00002 0.00001 -0.00001 1.93250 A32 1.91891 -0.00001 0.00007 -0.00008 -0.00001 1.91890 A33 1.90004 -0.00000 0.00000 0.00001 0.00001 1.90005 A34 1.89658 -0.00000 0.00005 0.00000 0.00005 1.89663 A35 1.89044 0.00000 0.00006 -0.00008 -0.00002 1.89042 A36 1.97866 -0.00001 0.00007 -0.00013 -0.00005 1.97860 A37 2.10724 0.00001 0.00003 0.00009 0.00012 2.10736 A38 2.19677 -0.00001 -0.00010 0.00004 -0.00006 2.19671 A39 2.08097 0.00003 -0.00010 0.00018 0.00007 2.08104 A40 2.04043 -0.00003 0.00018 -0.00023 -0.00005 2.04038 A41 2.16179 0.00000 -0.00008 0.00005 -0.00003 2.16176 A42 2.13305 0.00001 -0.00006 0.00008 0.00002 2.13306 A43 2.05662 0.00000 0.00003 -0.00006 -0.00004 2.05658 A44 2.09350 -0.00001 0.00003 -0.00001 0.00002 2.09352 A45 1.99810 -0.00000 -0.00001 -0.00000 -0.00001 1.99809 A46 2.07501 0.00004 -0.00017 0.00025 0.00008 2.07509 A47 2.21006 -0.00004 0.00018 -0.00025 -0.00007 2.20999 A48 2.04689 0.00000 -0.00002 0.00004 0.00002 2.04691 A49 2.11217 0.00000 0.00001 0.00003 0.00003 2.11221 A50 2.12412 -0.00001 0.00001 -0.00006 -0.00005 2.12407 A51 2.06850 -0.00000 -0.00001 0.00001 -0.00001 2.06849 A52 2.12152 0.00000 -0.00003 0.00005 0.00002 2.12154 A53 2.09316 -0.00000 0.00005 -0.00006 -0.00002 2.09315 A54 1.93043 -0.00001 0.00010 -0.00023 -0.00013 1.93030 A55 2.14379 0.00001 0.00009 0.00002 0.00012 2.14390 A56 2.20894 0.00001 -0.00019 0.00021 0.00002 2.20896 A57 1.92751 0.00000 -0.00006 -0.00001 -0.00006 1.92745 A58 2.10520 0.00000 0.00001 0.00006 0.00007 2.10527 A59 2.25047 -0.00000 0.00005 -0.00005 -0.00001 2.25046 A60 2.06924 -0.00000 -0.00007 0.00004 -0.00002 2.06921 A61 2.08531 -0.00000 0.00002 0.00000 0.00002 2.08532 A62 2.12864 0.00000 0.00005 -0.00005 0.00001 2.12865 A63 2.12628 -0.00004 0.00022 -0.00033 -0.00011 2.12617 A64 2.08706 0.00003 -0.00013 0.00021 0.00007 2.08713 A65 2.06985 0.00001 -0.00009 0.00013 0.00004 2.06989 A66 2.00447 0.00005 -0.00004 0.00004 0.00000 2.00447 A67 2.12298 -0.00003 0.00007 -0.00012 -0.00005 2.12293 A68 2.15572 -0.00002 -0.00002 0.00007 0.00005 2.15577 A69 2.11122 -0.00001 0.00004 -0.00007 -0.00002 2.11119 A70 2.09965 0.00001 -0.00004 0.00006 0.00002 2.09968 A71 2.07229 -0.00000 -0.00001 0.00001 0.00000 2.07230 A72 2.11016 -0.00000 0.00000 -0.00004 -0.00003 2.11013 A73 2.07328 0.00001 -0.00008 0.00010 0.00002 2.07330 A74 2.09974 -0.00001 0.00008 -0.00006 0.00001 2.09976 A75 2.09346 -0.00001 0.00011 -0.00011 0.00000 2.09346 A76 2.09937 -0.00000 0.00004 -0.00006 -0.00002 2.09936 A77 2.09034 0.00002 -0.00015 0.00017 0.00002 2.09036 A78 2.09429 -0.00002 0.00014 -0.00015 -0.00001 2.09428 A79 2.09900 0.00000 -0.00002 -0.00000 -0.00002 2.09898 A80 2.08990 0.00002 -0.00012 0.00015 0.00003 2.08993 A81 2.08739 0.00003 -0.00021 0.00023 0.00003 2.08741 A82 2.09651 -0.00001 0.00010 -0.00011 -0.00001 2.09649 A83 2.09929 -0.00002 0.00011 -0.00012 -0.00002 2.09928 A84 3.14073 -0.00001 0.00005 -0.00068 -0.00063 3.14009 A85 3.14155 -0.00003 0.00018 -0.00169 -0.00151 3.14004 D1 0.00642 -0.00000 0.00003 -0.00023 -0.00020 0.00621 D2 3.11541 0.00000 0.00013 -0.00013 0.00000 3.11541 D3 -0.00390 -0.00000 0.00010 -0.00002 0.00007 -0.00382 D4 3.13307 0.00000 0.00010 0.00015 0.00026 3.13333 D5 -2.78535 0.00000 -0.00161 0.00085 -0.00076 -2.78611 D6 -0.70768 0.00000 -0.00129 0.00050 -0.00079 -0.70847 D7 1.41825 -0.00000 -0.00138 0.00046 -0.00092 1.41733 D8 3.11754 -0.00001 0.00061 -0.00008 0.00052 3.11806 D9 -0.00010 -0.00002 -0.00021 -0.00054 -0.00075 -0.00085 D10 -0.99669 0.00000 0.00140 0.00032 0.00172 -0.99497 D11 1.09126 0.00000 0.00153 0.00021 0.00174 1.09300 D12 -3.13352 0.00001 0.00157 0.00027 0.00184 -3.13168 D13 2.11516 0.00002 0.00241 0.00089 0.00330 2.11847 D14 -2.08008 0.00002 0.00255 0.00078 0.00332 -2.07675 D15 -0.02167 0.00002 0.00259 0.00084 0.00343 -0.01824 D16 -0.00470 0.00001 0.00028 0.00021 0.00050 -0.00421 D17 -3.13934 0.00000 -0.00001 0.00015 0.00014 -3.13920 D18 -3.11911 -0.00000 -0.00065 -0.00030 -0.00095 -3.12007 D19 0.02944 -0.00001 -0.00094 -0.00037 -0.00131 0.02813 D20 -0.00705 0.00001 -0.00015 0.00042 0.00027 -0.00677 D21 -3.11406 0.00000 -0.00026 0.00031 0.00005 -3.11401 D22 0.00402 -0.00001 0.00023 -0.00045 -0.00022 0.00380 D23 -3.13354 -0.00000 -0.00004 -0.00013 -0.00017 -3.13371 D24 0.00491 0.00002 0.00008 0.00071 0.00079 0.00570 D25 -3.14134 0.00001 0.00006 0.00021 0.00027 -3.14107 D26 0.00715 0.00000 -0.00021 0.00020 -0.00001 0.00714 D27 3.14147 0.00001 0.00009 0.00027 0.00036 -3.14136 D28 -0.00764 -0.00002 0.00008 -0.00059 -0.00051 -0.00815 D29 3.13870 0.00000 0.00010 -0.00008 0.00002 3.13872 D30 -0.90991 -0.00002 -0.00066 -0.00020 -0.00086 -0.91077 D31 1.26227 -0.00002 -0.00071 -0.00009 -0.00080 1.26147 D32 -2.97322 -0.00002 -0.00056 -0.00034 -0.00091 -2.97413 D33 -2.97776 0.00001 -0.00083 0.00033 -0.00051 -2.97826 D34 -0.80557 0.00001 -0.00089 0.00044 -0.00045 -0.80602 D35 1.24212 0.00001 -0.00074 0.00019 -0.00055 1.24157 D36 1.18425 -0.00000 -0.00075 0.00005 -0.00070 1.18355 D37 -2.92675 -0.00000 -0.00080 0.00016 -0.00064 -2.92740 D38 -0.87906 -0.00000 -0.00066 -0.00009 -0.00074 -0.87981 D39 1.15510 0.00001 -0.00023 0.00005 -0.00018 1.15492 D40 -0.93068 0.00001 -0.00046 0.00031 -0.00015 -0.93083 D41 -3.03040 0.00000 -0.00043 0.00008 -0.00035 -3.03075 D42 -3.08117 -0.00001 -0.00013 -0.00025 -0.00038 -3.08156 D43 1.11623 -0.00001 -0.00035 0.00000 -0.00035 1.11588 D44 -0.98349 -0.00002 -0.00033 -0.00022 -0.00055 -0.98404 D45 -0.97222 0.00000 -0.00024 0.00012 -0.00012 -0.97234 D46 -3.05800 0.00001 -0.00046 0.00038 -0.00009 -3.05809 D47 1.12546 -0.00000 -0.00044 0.00015 -0.00029 1.12517 D48 -3.09436 0.00001 -0.00073 0.00060 -0.00013 -3.09449 D49 0.05403 0.00001 -0.00043 0.00002 -0.00041 0.05362 D50 1.13241 0.00001 -0.00056 0.00039 -0.00017 1.13225 D51 -2.00238 0.00001 -0.00026 -0.00019 -0.00045 -2.00283 D52 -0.98301 -0.00001 -0.00072 0.00026 -0.00046 -0.98347 D53 2.16538 -0.00001 -0.00042 -0.00032 -0.00074 2.16464 D54 1.12630 0.00000 0.00033 0.00012 0.00045 1.12675 D55 -0.97767 -0.00000 0.00045 0.00002 0.00046 -0.97721 D56 -3.06596 0.00001 0.00033 0.00016 0.00049 -3.06547 D57 -1.07937 -0.00000 0.00031 0.00006 0.00036 -1.07901 D58 3.09984 -0.00000 0.00042 -0.00005 0.00038 3.10022 D59 1.01155 0.00000 0.00031 0.00009 0.00041 1.01195 D60 -3.12146 -0.00000 0.00037 0.00010 0.00047 -3.12098 D61 1.05776 -0.00000 0.00049 -0.00000 0.00049 1.05824 D62 -1.03054 0.00000 0.00038 0.00014 0.00051 -1.03002 D63 1.96573 -0.00000 -0.00004 -0.00016 -0.00020 1.96554 D64 -1.21279 0.00000 0.00008 -0.00004 0.00004 -1.21275 D65 -2.13126 -0.00000 -0.00021 0.00005 -0.00016 -2.13143 D66 0.97340 0.00000 -0.00009 0.00016 0.00007 0.97347 D67 -0.07157 -0.00000 -0.00030 0.00013 -0.00017 -0.07174 D68 3.03309 0.00000 -0.00018 0.00025 0.00007 3.03316 D69 0.00107 -0.00000 -0.00006 -0.00021 -0.00027 0.00080 D70 -3.13991 -0.00000 0.00003 -0.00025 -0.00022 -3.14013 D71 3.13616 0.00000 -0.00035 0.00035 -0.00000 3.13616 D72 -0.00482 0.00000 -0.00026 0.00031 0.00005 -0.00477 D73 3.13948 0.00000 -0.00009 0.00031 0.00022 3.13971 D74 0.00583 0.00000 -0.00001 0.00025 0.00024 0.00607 D75 0.00424 -0.00000 0.00020 -0.00023 -0.00004 0.00420 D76 -3.12941 0.00000 0.00027 -0.00029 -0.00002 -3.12944 D77 -3.13906 -0.00000 0.00022 -0.00021 0.00001 -3.13905 D78 0.00274 -0.00000 0.00013 -0.00013 0.00000 0.00274 D79 0.00194 -0.00000 0.00013 -0.00017 -0.00004 0.00190 D80 -3.13945 -0.00000 0.00004 -0.00009 -0.00005 -3.13950 D81 -0.00091 -0.00000 -0.00002 0.00003 0.00002 -0.00089 D82 3.14159 0.00000 -0.00005 0.00007 0.00002 -3.14158 D83 3.13258 -0.00000 -0.00009 0.00009 0.00000 3.13258 D84 -0.00810 0.00000 -0.00013 0.00013 0.00000 -0.00810 D85 0.00094 0.00000 -0.00020 0.00026 0.00006 0.00100 D86 -3.13554 0.00000 -0.00021 0.00007 -0.00014 -3.13568 D87 3.13812 -0.00000 0.00009 -0.00008 0.00001 3.13813 D88 0.00165 -0.00000 0.00008 -0.00028 -0.00020 0.00146 D89 -3.05025 -0.00001 -0.00090 -0.00077 -0.00167 -3.05192 D90 0.09225 -0.00001 -0.00088 -0.00071 -0.00160 0.09065 D91 0.09592 -0.00001 -0.00120 -0.00041 -0.00161 0.09431 D92 -3.04477 -0.00001 -0.00118 -0.00036 -0.00154 -3.04631 D93 -3.14150 -0.00000 0.00005 -0.00005 0.00000 -3.14150 D94 0.00176 0.00000 0.00007 -0.00005 0.00002 0.00178 D95 -0.00012 -0.00000 0.00014 -0.00013 0.00001 -0.00011 D96 -3.14004 -0.00000 0.00016 -0.00013 0.00003 -3.14001 D97 3.14103 0.00000 -0.00011 0.00012 0.00001 3.14104 D98 -0.00225 0.00000 -0.00012 0.00012 -0.00001 -0.00226 D99 -0.00146 0.00000 -0.00007 0.00008 0.00001 -0.00145 D100 3.13845 -0.00000 -0.00009 0.00008 -0.00001 3.13844 D101 -3.13633 -0.00000 -0.00005 -0.00004 -0.00009 -3.13642 D102 0.01238 -0.00000 -0.00008 -0.00013 -0.00021 0.01217 D103 0.00436 -0.00000 -0.00006 -0.00009 -0.00015 0.00421 D104 -3.13011 -0.00000 -0.00009 -0.00019 -0.00028 -3.13039 D105 3.13715 0.00000 0.00003 0.00005 0.00007 3.13723 D106 -0.00242 0.00000 0.00002 0.00004 0.00006 -0.00237 D107 -0.00356 0.00000 0.00004 0.00010 0.00014 -0.00342 D108 3.14004 0.00000 0.00004 0.00009 0.00012 3.14017 D109 -0.00223 0.00000 0.00004 0.00001 0.00005 -0.00218 D110 -3.14043 -0.00000 0.00001 -0.00001 -0.00000 -3.14043 D111 3.13235 0.00000 0.00007 0.00010 0.00017 3.13253 D112 -0.00584 0.00000 0.00004 0.00008 0.00012 -0.00572 D113 0.00064 -0.00000 0.00000 -0.00002 -0.00002 0.00062 D114 -3.13987 -0.00000 -0.00002 -0.00002 -0.00004 -3.13991 D115 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14018 D116 -0.00032 -0.00000 -0.00002 -0.00000 -0.00003 -0.00035 D117 -0.00077 0.00000 0.00000 0.00007 0.00007 -0.00070 D118 -3.14113 0.00000 -0.00000 0.00004 0.00004 -3.14109 D119 3.13744 0.00000 0.00004 0.00009 0.00012 3.13756 D120 -0.00291 0.00000 0.00003 0.00006 0.00009 -0.00283 D121 0.00156 -0.00000 -0.00002 -0.00006 -0.00008 0.00148 D122 -3.14127 -0.00000 -0.00002 -0.00003 -0.00005 -3.14132 D123 -3.14111 -0.00000 0.00000 -0.00007 -0.00007 -3.14117 D124 -0.00075 -0.00000 0.00001 -0.00004 -0.00003 -0.00078 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006241 0.000006 NO RMS Displacement 0.001384 0.000004 NO Predicted change in Energy=-2.410492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754450 -1.795503 2.575093 2 9 0 -3.572288 -1.098907 1.759278 3 9 0 -7.054705 -1.117762 -1.392714 4 8 0 -0.881483 0.252132 -1.295330 5 7 0 -2.101649 2.062530 0.694304 6 7 0 1.546548 -1.029563 0.246926 7 7 0 -1.782873 2.763864 -0.429332 8 7 0 -3.432900 3.812607 0.711008 9 7 0 8.647924 1.037930 -1.643375 10 6 0 -1.568249 -0.225509 -0.155528 11 6 0 -0.895407 -1.586206 0.255338 12 6 0 -1.422388 0.808989 0.996801 13 6 0 -3.056787 -0.468301 -0.479057 14 6 0 -0.814762 -2.554848 -0.938915 15 6 0 0.474901 -1.414413 0.871094 16 6 0 -3.985392 -0.889596 0.477429 17 6 0 -3.549033 -0.279492 -1.776504 18 6 0 2.659018 -1.000452 1.070484 19 6 0 -5.327312 -1.114838 0.205484 20 6 0 -4.888397 -0.492527 -2.101916 21 6 0 -3.087050 2.704845 1.353251 22 6 0 2.417164 -1.383572 2.368451 23 6 0 -5.756361 -0.906758 -1.099980 24 6 0 3.952232 -0.572844 0.506081 25 6 0 -2.612263 3.798509 -0.371594 26 6 0 5.141114 -0.621095 1.256237 27 6 0 4.010114 -0.100941 -0.817325 28 6 0 6.347755 -0.208369 0.709111 29 6 0 5.212646 0.313637 -1.374747 30 6 0 6.393246 0.264110 -0.614572 31 6 0 7.636741 0.690455 -1.183207 32 1 0 -1.540454 -2.025100 1.021587 33 1 0 -0.360852 1.020291 1.140854 34 1 0 -1.843211 0.427123 1.926123 35 1 0 -0.159260 -2.149616 -1.710439 36 1 0 -1.805343 -2.721886 -1.368890 37 1 0 -0.415540 -3.518510 -0.611217 38 1 0 -1.053239 1.212676 -1.363589 39 1 0 -2.850176 0.035708 -2.541659 40 1 0 -6.007560 -1.439280 0.983189 41 1 0 -5.257908 -0.343119 -3.109783 42 1 0 -3.507790 2.339487 2.279367 43 1 0 3.105575 -1.442024 3.198344 44 1 0 -2.616961 4.564715 -1.134241 45 1 0 5.130092 -0.990044 2.276220 46 1 0 3.096550 -0.063695 -1.398411 47 1 0 7.258002 -0.251298 1.297097 48 1 0 5.245117 0.677272 -2.396045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457742 0.000000 3 F 8.785541 4.697088 0.000000 4 O 4.674319 4.289099 6.324141 0.000000 5 N 5.155491 3.645769 6.245212 2.953809 0.000000 6 N 2.575741 5.338024 8.756584 3.149069 4.803179 7 N 6.020998 4.786755 6.617200 2.805576 1.362368 8 N 7.242902 5.024069 6.469286 4.817894 2.198927 9 N 9.387797 12.863813 15.851889 9.568083 11.048432 10 C 3.913580 2.906110 5.694554 1.413838 2.498369 11 C 2.854312 3.108857 6.393158 2.405047 3.867943 12 C 3.743396 2.973803 6.414448 2.420027 1.457485 13 C 5.061109 2.381921 4.152099 2.432544 2.948587 14 C 3.922662 4.123586 6.419349 2.830304 5.063957 15 C 1.768329 4.155497 7.868151 3.051319 4.331166 16 C 5.261840 1.362939 3.601414 3.752395 3.508642 17 C 6.305129 3.629564 3.624877 2.762240 3.699308 18 C 2.554081 6.270032 10.021852 4.438602 5.673386 19 C 6.562483 2.344065 2.353324 4.887376 4.554065 20 C 7.444050 4.124156 2.363637 4.154571 4.702460 21 C 6.041785 3.856014 6.155886 4.230285 1.348257 22 C 1.725400 6.027077 10.194770 5.194217 5.924361 23 C 7.529056 3.603117 1.347559 5.014541 5.039152 24 C 4.000189 7.646283 11.182800 5.224028 6.605308 25 C 7.163148 5.426504 6.704305 4.052860 2.100116 26 C 4.728788 8.740979 12.490061 6.598840 7.744367 27 C 4.997938 8.070170 11.126330 4.927563 6.657272 28 C 6.106222 10.015147 13.596713 7.516098 8.749264 29 C 6.318641 9.433582 12.350593 6.094957 7.799905 30 C 6.797940 10.334643 13.541140 7.306522 8.781271 31 C 8.226222 11.726140 14.803788 8.530231 10.012187 32 H 2.780769 2.351674 6.087617 3.314836 4.138934 33 H 3.351065 3.897021 7.469800 2.606936 2.077509 34 H 3.479810 2.312209 6.368753 3.366497 2.063667 35 H 4.396139 4.979125 6.979458 2.542109 5.224733 36 H 4.792257 3.942283 5.489042 3.115079 5.218736 37 H 3.806599 4.630203 7.103016 3.860422 5.974559 38 H 5.275425 4.630478 6.438119 0.978164 2.460963 39 H 6.521335 4.506313 4.508729 2.340070 3.890985 40 H 6.955993 2.578511 2.616257 5.859112 5.253786 41 H 8.400933 5.207714 2.603244 4.774899 5.497290 42 H 5.945779 3.478103 6.165822 4.902346 2.136905 43 H 2.457881 6.839773 11.154114 6.241787 6.757758 44 H 8.098021 6.431307 7.214633 4.651473 3.141664 45 H 4.459185 8.718400 12.725827 7.101972 8.007417 46 H 4.926796 7.450910 10.205835 3.991882 5.993460 47 H 6.805441 10.873235 14.589018 8.557181 9.660239 48 H 7.140933 9.907984 12.470543 6.239194 8.089757 6 7 8 9 10 6 N 0.000000 7 N 5.092392 0.000000 8 N 6.961098 2.263367 0.000000 9 N 7.633957 10.642099 12.616983 0.000000 10 C 3.241980 3.009549 4.531466 10.400969 0.000000 11 C 2.504609 4.492158 5.982783 10.078013 1.572585 12 C 3.571718 2.446496 3.625680 10.413171 1.555417 13 C 4.693906 3.474510 4.459135 11.858525 1.542518 14 C 3.050983 5.430065 7.079645 10.146267 2.570459 15 C 1.298508 4.924089 6.528268 8.895777 2.577190 16 C 5.538509 4.361316 4.740308 12.954298 2.585386 17 C 5.533699 3.767785 4.790248 12.268621 2.560074 18 C 1.384443 6.012480 7.772144 6.883824 4.469164 19 C 6.874514 5.292482 5.303213 14.260431 3.879663 20 C 6.871244 4.800615 5.344642 13.630280 3.857863 21 C 6.053098 2.209517 1.326358 12.225710 3.629069 22 C 2.320379 6.532161 7.998165 7.796203 4.857479 23 C 7.427093 5.450857 5.563323 14.545119 4.346995 24 C 2.462330 6.700750 8.591528 5.409647 5.570824 25 C 6.402230 1.327294 1.358555 11.663191 4.162855 26 C 3.755856 7.889276 9.667921 4.843328 6.867687 27 C 2.839741 6.474283 8.546936 4.846510 5.618864 28 C 4.892807 8.731400 10.574946 3.518271 7.963104 29 C 4.227799 7.472263 9.557125 3.521064 6.910696 30 C 5.089818 8.551726 10.531009 2.596306 7.989735 31 C 6.488004 9.674528 11.656451 1.164038 9.307361 32 H 3.334782 5.009802 6.144643 10.967553 2.150558 33 H 2.939249 2.743661 4.173641 9.429225 2.165741 34 H 4.053653 3.318459 3.932571 11.098572 2.198818 35 H 2.827646 5.331008 7.219988 9.366506 2.846961 36 H 4.087787 5.565675 7.048016 11.112261 2.785743 37 H 3.283453 6.432023 8.037290 10.196709 3.518558 38 H 3.792136 1.952277 4.089790 9.706770 1.947569 39 H 5.314339 3.611634 5.018405 11.576600 2.721249 40 H 7.600954 6.124510 5.855363 15.093661 4.741033 41 H 7.618354 5.377177 5.932888 14.050971 4.728111 42 H 6.405283 3.239211 2.153008 12.839133 4.033576 43 H 3.363265 7.399085 8.749266 7.765954 5.879881 44 H 7.109035 2.106101 2.153222 11.815035 5.000392 45 H 4.118419 8.318709 9.941840 5.643673 7.166986 46 H 2.458158 5.722148 7.880932 5.664922 4.830248 47 H 5.859118 9.685514 11.452259 3.498624 8.945027 48 H 4.855718 7.590420 9.736123 3.503667 7.228893 11 12 13 14 15 11 C 0.000000 12 C 2.562115 0.000000 13 C 2.541773 2.545758 0.000000 14 C 1.539808 3.928308 3.097067 0.000000 15 C 1.512089 2.925582 3.897545 2.497990 0.000000 16 C 3.175311 3.118321 1.398092 3.851232 4.508283 17 C 3.588539 3.660413 1.400473 3.654454 4.948723 18 C 3.693440 4.465129 5.945980 4.303600 2.231924 19 C 4.457181 4.424446 2.458026 4.873026 5.847945 20 C 4.764111 4.827961 2.447255 4.711713 6.201099 21 C 4.941845 2.548024 3.664304 6.171036 5.467016 22 C 3.934391 4.629353 6.237801 4.770315 2.452634 23 C 5.091896 5.111125 2.804548 5.211673 6.555263 24 C 4.958767 5.571069 7.078684 5.361024 3.596290 25 C 5.686457 3.496503 4.291249 6.627066 6.184611 26 C 6.194579 6.722500 8.380940 6.635551 4.748813 27 C 5.236483 5.799233 7.084523 5.414413 4.132033 28 C 7.386998 7.841742 9.482864 7.715154 5.997599 29 C 6.601128 7.063519 8.354473 6.689380 5.520524 30 C 7.569998 7.998597 9.479341 7.746425 6.328622 31 C 8.947075 9.318493 10.779150 9.056466 7.742259 32 H 1.093550 2.836655 2.640989 2.156578 2.111218 33 H 2.804232 1.091906 3.479667 4.160900 2.588250 34 H 2.782688 1.089290 2.838915 4.261255 3.142927 35 H 2.173389 4.204519 3.569143 1.090479 2.758078 36 H 2.180796 4.267345 2.727006 1.092718 3.453481 37 H 2.171403 4.725115 4.037007 1.093348 2.723482 38 H 3.237218 2.422948 2.760849 3.798876 3.772350 39 H 3.778216 3.893230 2.133317 3.663697 4.980550 40 H 5.165798 5.106731 3.433369 5.648374 6.483478 41 H 5.648072 5.736078 3.432394 5.417191 7.061172 42 H 5.131501 2.887265 3.961815 6.447034 5.651268 43 H 4.968896 5.515098 7.241969 5.807265 3.512449 44 H 6.536705 4.480382 5.094503 7.346717 7.023600 45 H 6.383260 6.914364 8.653828 6.937362 4.881113 46 H 4.581336 5.188393 6.234779 4.659972 3.721308 47 H 8.327383 8.750061 10.468843 8.687670 6.895272 48 H 7.061104 7.482271 8.597022 7.020823 6.148521 16 17 18 19 20 16 C 0.000000 17 C 2.375468 0.000000 18 C 6.671745 6.867679 0.000000 19 C 1.387602 2.790762 8.033851 0.000000 20 C 2.761540 1.394695 8.202779 2.429817 0.000000 21 C 3.807110 4.349145 6.842988 4.574508 5.040458 22 C 6.694229 7.348139 1.374770 8.045344 8.611003 23 C 2.371675 2.392372 8.691276 1.389826 1.388821 24 C 7.943993 7.846350 1.474382 9.300218 9.217636 25 C 4.958291 4.413774 7.272964 5.643180 5.156335 26 C 9.163609 9.210475 2.517780 10.532606 10.577561 27 C 8.137965 7.621850 2.489660 9.447838 8.999279 28 C 10.358169 10.204398 3.790088 11.721029 11.585928 29 C 9.459505 8.790917 3.771870 10.753064 10.159220 30 C 10.499506 10.024694 4.287540 11.829855 11.404392 31 C 11.846023 11.243413 5.719792 13.162607 12.614379 32 H 2.750127 3.861457 4.322945 3.979309 4.828435 33 H 4.150312 4.512749 3.634277 5.486294 5.770862 34 H 2.901965 4.137460 4.800016 4.180574 5.132642 35 H 4.584070 3.871987 4.122717 5.608055 5.026324 36 H 3.393935 3.028513 5.370698 4.179177 3.874608 37 H 4.565105 4.654880 4.315280 5.529027 5.602250 38 H 4.050483 2.937013 4.960192 5.113415 4.261605 39 H 3.355562 1.083150 6.668764 3.873855 2.150988 40 H 2.155716 3.873677 8.678120 1.082971 3.415661 41 H 3.845260 2.168395 8.976883 3.404609 1.083816 42 H 3.728547 4.828130 7.116608 4.420861 5.396483 43 H 7.615141 8.389541 2.218600 8.954209 9.638355 44 H 5.849751 4.974696 7.979214 6.434142 5.627745 45 H 9.291812 9.605033 2.749566 10.661183 10.944666 46 H 7.372570 6.659826 2.676638 8.639377 8.027340 47 H 11.291288 11.235649 4.665109 12.662048 12.615328 48 H 9.793580 8.867711 4.638911 11.034304 10.205050 21 22 23 24 25 21 C 0.000000 22 C 6.931245 0.000000 23 C 5.117347 8.891787 0.000000 24 C 7.811046 2.546004 9.846202 0.000000 25 C 2.096810 7.723790 5.705737 7.935467 0.000000 26 C 8.875470 3.039456 11.152951 1.406592 9.071801 27 C 7.934329 3.785736 9.803737 1.406217 7.698068 28 C 9.895317 4.425388 12.258474 2.431583 9.874457 29 C 9.057859 4.970590 11.040108 2.431462 8.624375 30 C 9.985266 5.236651 12.215543 2.813344 9.677304 31 C 11.202281 6.645288 13.488262 4.245613 10.740615 32 H 4.987419 4.229461 4.850321 5.704769 6.083103 33 H 3.211696 3.873361 6.151941 4.641520 3.882633 34 H 2.657694 4.650276 5.123405 6.050092 4.151768 35 H 6.443908 4.884888 5.765838 4.929862 6.571904 36 H 6.205018 5.795548 4.356322 6.425229 6.645395 37 H 7.051685 4.632558 5.965275 5.385419 7.643414 38 H 3.707314 5.719469 5.165350 5.633693 3.178229 39 H 4.727656 7.339510 3.378253 7.478757 4.350225 40 H 5.083316 8.538035 2.164780 10.008786 6.387324 41 H 5.824207 9.486850 2.146032 9.897167 5.625851 42 H 1.080833 6.998156 5.197516 8.202326 3.155679 43 H 7.677858 1.079837 9.863874 2.953063 8.538226 44 H 3.141292 8.543617 6.308251 8.499381 1.081075 45 H 9.056793 2.742872 11.398268 2.166749 9.480781 46 H 7.312549 4.048813 8.897968 2.149072 6.968609 47 H 10.759277 5.085622 13.249500 3.414266 10.798500 48 H 9.359129 5.911414 11.190239 3.414188 8.693615 26 27 28 29 30 26 C 0.000000 27 C 2.418548 0.000000 28 C 1.387686 2.793942 0.000000 29 C 2.793012 1.388769 2.429697 0.000000 30 C 2.418956 2.419440 1.406216 1.405039 0.000000 31 C 3.728164 3.729960 2.459723 2.460674 1.432269 32 H 6.831517 6.155712 8.100740 7.537670 8.417903 33 H 5.742742 4.919041 6.833843 6.155606 7.019343 34 H 7.094244 6.485890 8.305233 7.790619 8.620959 35 H 6.263506 4.730582 7.208600 5.919264 7.068404 36 H 7.717375 6.402588 8.781166 7.646347 8.757970 37 H 6.539021 5.595416 7.644767 6.851629 7.788954 38 H 6.971099 5.259424 7.816021 6.330065 7.543935 39 H 8.872210 7.074997 9.758536 8.151566 9.444929 40 H 11.181990 10.265807 12.419504 11.598518 12.618811 41 H 11.281801 9.550405 12.218573 10.633635 11.930808 42 H 9.198661 8.489056 10.299954 9.669676 10.522005 43 H 2.930720 4.329236 4.269650 5.332471 5.315826 44 H 9.633002 8.110913 10.322132 8.912478 9.997455 45 H 1.084717 3.408060 2.132967 3.877623 3.394870 46 H 3.396776 1.083350 3.877230 2.149606 3.404419 47 H 2.149334 3.878423 1.084491 3.411947 2.160539 48 H 3.877594 2.150164 3.412062 1.084590 2.159294 31 32 33 34 35 31 C 0.000000 32 H 9.821215 0.000000 33 H 8.334960 3.268041 0.000000 34 H 9.980319 2.631206 1.779293 0.000000 35 H 8.313941 3.063848 4.268351 4.764437 0.000000 36 H 10.041490 2.504009 4.731730 4.557939 1.775877 37 H 9.103944 2.482288 4.865538 4.903505 1.774215 38 H 8.707527 4.050882 2.605504 3.473234 3.496357 39 H 10.594787 4.319610 4.552696 4.596549 3.564771 40 H 13.978412 4.505519 6.161141 4.659870 6.477871 41 H 13.078683 5.806612 6.626308 6.133007 5.587289 42 H 11.785979 4.949954 3.597181 2.559832 6.876282 43 H 6.654090 5.163703 4.723598 5.440840 5.937675 44 H 10.961328 7.016561 4.777973 5.204246 7.173182 45 H 4.590752 6.865975 5.956590 7.124457 6.724232 46 H 4.607428 5.586171 4.424536 5.974501 3.879269 47 H 2.679973 8.979705 7.725819 9.148115 8.225853 48 H 2.681607 8.063932 6.637334 8.305908 6.137479 36 37 38 39 40 36 H 0.000000 37 H 1.772070 0.000000 38 H 4.005805 4.832893 0.000000 39 H 3.173545 4.720861 2.449915 0.000000 40 H 4.983571 6.175436 6.089789 4.956735 0.000000 41 H 4.539762 6.306700 4.811333 2.502688 4.303018 42 H 6.467272 7.227283 4.534937 5.383508 4.712537 43 H 6.827503 5.587737 6.719703 8.402517 9.378494 44 H 7.335417 8.393947 3.705940 4.748381 7.213018 45 H 8.024111 6.744217 7.505583 9.378102 11.221454 46 H 5.576326 4.989008 4.341784 6.056438 9.510472 47 H 9.765015 8.555676 8.848684 10.816362 13.322349 48 H 7.894195 7.268648 6.404835 8.121981 11.938248 41 42 43 44 45 41 H 0.000000 42 H 6.269149 0.000000 43 H 10.533181 7.673392 0.000000 44 H 5.913054 4.171083 9.359467 0.000000 45 H 11.719133 9.257364 2.270080 10.124397 0.000000 46 H 8.532516 7.932127 4.798961 7.357729 4.300735 47 H 13.269402 11.116623 4.719662 11.252568 2.456100 48 H 10.576585 10.061601 6.353443 8.860962 4.962180 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.482065 4.307349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693900 0.0623413 0.0590529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2633307856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000045 -0.000110 -0.000103 Rot= 1.000000 -0.000041 0.000007 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2899 1267. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549755 A.U. after 7 cycles NFock= 7 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 0.000015952 -0.000012990 0.000030723 2 9 -0.000003993 0.000007567 -0.000004708 3 9 -0.000002650 -0.000002658 -0.000003829 4 8 0.000009135 -0.000065506 -0.000010040 5 7 0.000000987 -0.000010182 -0.000035300 6 7 0.000007555 0.000009740 -0.000036203 7 7 -0.000038563 -0.000024961 0.000007320 8 7 -0.000070459 0.000032817 -0.000001966 9 7 0.000030135 -0.000019250 -0.000044087 10 6 0.000026238 0.000019736 -0.000036615 11 6 -0.000013126 -0.000013704 0.000030227 12 6 0.000018637 -0.000009803 0.000035412 13 6 -0.000002776 -0.000010631 0.000032904 14 6 0.000001505 0.000011057 0.000005588 15 6 -0.000007195 0.000017583 -0.000020099 16 6 -0.000000215 0.000003343 -0.000007990 17 6 -0.000006968 -0.000003538 -0.000008589 18 6 0.000000866 -0.000006828 0.000002667 19 6 0.000012787 -0.000003370 0.000012625 20 6 0.000016733 0.000009540 -0.000009885 21 6 0.000025099 0.000033513 -0.000009835 22 6 -0.000012925 -0.000000291 -0.000006296 23 6 -0.000008161 0.000002683 0.000006452 24 6 -0.000018242 0.000003169 0.000001595 25 6 0.000038460 0.000003827 0.000060812 26 6 -0.000000526 -0.000006081 0.000028866 27 6 0.000006946 -0.000000499 -0.000009773 28 6 0.000043440 -0.000003381 0.000012678 29 6 -0.000012861 0.000005053 -0.000032598 30 6 -0.000004008 -0.000022102 -0.000027972 31 6 -0.000047366 0.000043159 0.000084196 32 1 0.000003421 0.000009377 -0.000019090 33 1 -0.000000171 -0.000006523 0.000017767 34 1 -0.000001166 0.000000516 -0.000004286 35 1 0.000003280 -0.000003988 -0.000014493 36 1 0.000004731 0.000003108 0.000003695 37 1 -0.000000225 0.000006040 -0.000000148 38 1 -0.000006345 0.000016439 -0.000002988 39 1 -0.000007715 -0.000003074 -0.000005443 40 1 -0.000001668 -0.000001628 0.000001101 41 1 0.000000173 0.000001758 -0.000003394 42 1 0.000007165 -0.000006952 -0.000014765 43 1 -0.000008240 -0.000006052 0.000001036 44 1 -0.000000159 -0.000007553 0.000007149 45 1 0.000006068 0.000010977 -0.000015389 46 1 0.000008112 0.000004845 -0.000000742 47 1 -0.000006869 -0.000002640 0.000000474 48 1 -0.000004833 -0.000001662 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084196 RMS 0.000019723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068951 RMS 0.000014682 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.09D-07 DEPred=-2.41D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 8.53D-03 DXMaxT set to 2.72D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00229 0.00269 0.00403 0.00623 0.00703 Eigenvalues --- 0.00943 0.01070 0.01171 0.01444 0.01470 Eigenvalues --- 0.01583 0.01655 0.01723 0.01737 0.01901 Eigenvalues --- 0.02009 0.02015 0.02062 0.02087 0.02091 Eigenvalues --- 0.02118 0.02119 0.02130 0.02132 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02232 0.02240 0.02323 0.02430 0.02437 Eigenvalues --- 0.02532 0.02820 0.03389 0.03781 0.04783 Eigenvalues --- 0.04869 0.05279 0.05526 0.05621 0.05775 Eigenvalues --- 0.05814 0.06620 0.07871 0.09391 0.12864 Eigenvalues --- 0.14693 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16049 0.16122 0.16184 0.17016 Eigenvalues --- 0.17808 0.18852 0.19689 0.21842 0.22252 Eigenvalues --- 0.22539 0.23008 0.23191 0.23612 0.24133 Eigenvalues --- 0.24190 0.24604 0.24807 0.24910 0.24967 Eigenvalues --- 0.25000 0.25021 0.25070 0.25203 0.25639 Eigenvalues --- 0.26425 0.26838 0.27677 0.28498 0.29099 Eigenvalues --- 0.30912 0.31701 0.32682 0.32944 0.34418 Eigenvalues --- 0.34523 0.34620 0.34668 0.34861 0.35118 Eigenvalues --- 0.35235 0.35414 0.35436 0.35455 0.35539 Eigenvalues --- 0.35596 0.35624 0.35665 0.35884 0.36026 Eigenvalues --- 0.36352 0.39233 0.40793 0.41147 0.41693 Eigenvalues --- 0.42372 0.42594 0.43491 0.44809 0.45307 Eigenvalues --- 0.45973 0.46094 0.46460 0.46759 0.46969 Eigenvalues --- 0.47247 0.47546 0.47847 0.48587 0.51332 Eigenvalues --- 0.51673 0.52215 0.53624 0.54420 0.59270 Eigenvalues --- 0.61154 0.64876 1.25715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.46669146D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93189 0.64109 -0.28090 -0.13640 -0.07290 RFO-DIIS coefs: -0.02169 -0.02625 -0.03483 Iteration 1 RMS(Cart)= 0.00095056 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34166 0.00002 -0.00021 0.00015 -0.00006 3.34160 R2 3.26053 -0.00002 0.00008 -0.00008 0.00001 3.26054 R3 2.57558 -0.00001 -0.00001 0.00000 -0.00001 2.57557 R4 2.54652 0.00000 0.00001 -0.00002 -0.00000 2.54651 R5 2.67177 -0.00000 0.00007 -0.00007 0.00001 2.67177 R6 1.84846 0.00002 0.00003 -0.00000 0.00003 1.84849 R7 2.57450 -0.00004 0.00009 -0.00012 -0.00003 2.57448 R8 2.75425 0.00004 0.00014 -0.00007 0.00007 2.75432 R9 2.54784 0.00002 -0.00008 0.00008 0.00001 2.54784 R10 2.45382 0.00002 -0.00001 0.00004 0.00002 2.45385 R11 2.61622 0.00001 -0.00010 0.00009 -0.00001 2.61620 R12 2.50822 0.00001 0.00001 -0.00001 0.00000 2.50823 R13 2.50645 0.00001 0.00004 -0.00005 -0.00001 2.50644 R14 2.56730 -0.00000 -0.00010 0.00008 -0.00002 2.56727 R15 2.19971 0.00004 -0.00004 0.00004 0.00000 2.19971 R16 2.97176 -0.00002 -0.00004 0.00002 -0.00003 2.97173 R17 2.93931 0.00004 -0.00005 0.00008 0.00003 2.93934 R18 2.91494 0.00000 -0.00019 0.00022 0.00003 2.91497 R19 2.90982 -0.00001 -0.00003 0.00004 0.00001 2.90983 R20 2.85743 -0.00001 0.00003 -0.00002 0.00001 2.85745 R21 2.06651 -0.00002 0.00010 -0.00012 -0.00002 2.06649 R22 2.06340 0.00000 0.00001 0.00000 0.00001 2.06341 R23 2.05846 -0.00000 0.00008 -0.00008 -0.00000 2.05846 R24 2.64201 -0.00001 -0.00002 0.00005 0.00004 2.64205 R25 2.64651 0.00002 -0.00013 0.00011 -0.00002 2.64649 R26 2.06071 0.00001 -0.00004 0.00004 -0.00000 2.06070 R27 2.06494 -0.00001 0.00004 -0.00005 -0.00001 2.06493 R28 2.06613 -0.00000 0.00003 -0.00004 -0.00001 2.06612 R29 2.62219 -0.00001 0.00001 -0.00004 -0.00003 2.62216 R30 2.63559 -0.00001 0.00006 -0.00005 0.00001 2.63560 R31 2.04686 -0.00000 0.00002 -0.00002 0.00000 2.04686 R32 2.59794 0.00001 0.00003 -0.00002 0.00001 2.59795 R33 2.78618 -0.00000 -0.00001 0.00003 0.00002 2.78620 R34 2.62639 0.00001 -0.00001 0.00004 0.00003 2.62642 R35 2.04652 0.00000 -0.00002 0.00002 0.00000 2.04652 R36 2.62449 0.00001 -0.00005 0.00004 -0.00001 2.62448 R37 2.04811 0.00000 -0.00002 0.00003 0.00001 2.04812 R38 2.04248 -0.00001 0.00005 -0.00006 -0.00001 2.04247 R39 2.04060 -0.00000 -0.00001 0.00001 -0.00000 2.04060 R40 2.65807 0.00002 -0.00007 0.00008 0.00001 2.65809 R41 2.65736 0.00001 -0.00012 0.00015 0.00003 2.65740 R42 2.04294 -0.00001 0.00003 -0.00004 -0.00001 2.04293 R43 2.62235 0.00001 0.00000 -0.00002 -0.00002 2.62233 R44 2.04982 -0.00002 0.00006 -0.00006 -0.00000 2.04981 R45 2.62439 -0.00001 0.00007 -0.00008 -0.00002 2.62438 R46 2.04724 -0.00001 0.00004 -0.00006 -0.00001 2.04722 R47 2.65736 0.00001 -0.00007 0.00010 0.00002 2.65739 R48 2.04939 -0.00001 0.00001 -0.00001 0.00000 2.04939 R49 2.65514 0.00002 -0.00007 0.00007 0.00000 2.65514 R50 2.04958 -0.00000 0.00000 0.00000 0.00001 2.04959 R51 2.70660 -0.00002 0.00010 -0.00012 -0.00002 2.70658 A1 1.55628 -0.00001 0.00004 -0.00003 0.00001 1.55629 A2 1.87833 0.00000 0.00008 -0.00019 -0.00011 1.87823 A3 2.10004 0.00004 0.00022 -0.00009 0.00013 2.10017 A4 1.90589 -0.00002 -0.00015 0.00013 -0.00001 1.90588 A5 2.27697 -0.00002 -0.00005 -0.00004 -0.00009 2.27688 A6 1.96433 -0.00003 0.00006 -0.00007 -0.00001 1.96432 A7 1.79179 0.00000 0.00024 -0.00026 -0.00002 1.79177 A8 1.79229 -0.00006 0.00022 -0.00027 -0.00005 1.79224 A9 1.87037 -0.00002 0.00006 -0.00014 -0.00008 1.87028 A10 1.90394 0.00005 0.00012 -0.00003 0.00009 1.90403 A11 1.93139 -0.00001 0.00002 0.00004 0.00006 1.93145 A12 1.91962 -0.00003 0.00019 -0.00021 -0.00001 1.91961 A13 1.90868 0.00002 -0.00019 0.00016 -0.00003 1.90865 A14 1.92897 -0.00002 -0.00019 0.00017 -0.00003 1.92895 A15 1.94344 0.00000 -0.00013 0.00010 -0.00003 1.94341 A16 1.97777 -0.00001 0.00014 -0.00014 0.00001 1.97777 A17 1.85247 -0.00000 0.00011 -0.00010 0.00000 1.85247 A18 1.91755 0.00000 0.00002 -0.00002 0.00001 1.91755 A19 1.89850 -0.00000 -0.00005 0.00007 0.00003 1.89853 A20 1.87006 0.00001 -0.00010 0.00009 -0.00001 1.87005 A21 1.95472 0.00006 0.00018 -0.00009 0.00009 1.95481 A22 1.89023 -0.00001 0.00011 -0.00003 0.00008 1.89031 A23 1.87395 -0.00003 -0.00015 0.00001 -0.00013 1.87381 A24 1.89401 -0.00001 -0.00005 0.00012 0.00007 1.89408 A25 1.94192 -0.00002 -0.00015 0.00006 -0.00009 1.94183 A26 1.90802 0.00000 0.00007 -0.00007 -0.00001 1.90801 A27 2.14705 0.00000 -0.00022 0.00018 -0.00005 2.14701 A28 2.10863 0.00000 0.00013 -0.00009 0.00004 2.10867 A29 2.02749 -0.00000 0.00010 -0.00009 0.00001 2.02750 A30 1.92458 0.00002 -0.00021 0.00023 0.00001 1.92459 A31 1.93250 -0.00001 0.00002 -0.00004 -0.00002 1.93248 A32 1.91890 -0.00001 0.00008 -0.00009 -0.00001 1.91889 A33 1.90005 -0.00000 0.00002 -0.00002 0.00000 1.90005 A34 1.89663 -0.00000 0.00006 -0.00003 0.00002 1.89665 A35 1.89042 0.00000 0.00004 -0.00004 -0.00000 1.89042 A36 1.97860 0.00001 -0.00001 0.00002 0.00001 1.97862 A37 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0.00011 1.05835 D62 -1.03002 -0.00000 0.00033 -0.00019 0.00014 -1.02989 D63 1.96554 -0.00000 -0.00001 -0.00010 -0.00011 1.96543 D64 -1.21275 -0.00000 -0.00020 0.00010 -0.00010 -1.21285 D65 -2.13143 -0.00000 -0.00006 -0.00008 -0.00014 -2.13157 D66 0.97347 -0.00000 -0.00025 0.00012 -0.00013 0.97334 D67 -0.07174 0.00000 -0.00016 0.00005 -0.00011 -0.07185 D68 3.03316 0.00000 -0.00035 0.00025 -0.00010 3.03306 D69 0.00080 0.00000 0.00001 -0.00012 -0.00011 0.00069 D70 -3.14013 -0.00000 -0.00003 -0.00005 -0.00007 -3.14020 D71 3.13616 0.00001 -0.00006 -0.00002 -0.00008 3.13608 D72 -0.00477 0.00000 -0.00009 0.00005 -0.00004 -0.00481 D73 3.13971 0.00000 -0.00006 0.00014 0.00009 3.13979 D74 0.00607 0.00000 0.00001 0.00007 0.00009 0.00615 D75 0.00420 -0.00000 0.00001 0.00004 0.00005 0.00425 D76 -3.12944 0.00000 0.00008 -0.00003 0.00005 -3.12939 D77 -3.13905 -0.00001 0.00006 -0.00003 0.00003 -3.13901 D78 0.00274 -0.00000 0.00001 0.00001 0.00002 0.00276 D79 0.00190 -0.00000 0.00009 -0.00010 -0.00001 0.00189 D80 -3.13950 0.00000 0.00005 -0.00007 -0.00002 -3.13952 D81 -0.00089 -0.00000 0.00007 -0.00009 -0.00002 -0.00091 D82 -3.14158 0.00000 -0.00001 0.00001 -0.00001 -3.14158 D83 3.13258 -0.00000 -0.00000 -0.00002 -0.00002 3.13256 D84 -0.00810 -0.00000 -0.00009 0.00008 -0.00001 -0.00811 D85 0.00100 0.00000 -0.00026 0.00033 0.00006 0.00106 D86 -3.13568 -0.00000 -0.00029 0.00016 -0.00014 -3.13582 D87 3.13813 0.00000 0.00010 -0.00002 0.00007 3.13821 D88 0.00146 -0.00000 0.00007 -0.00019 -0.00012 0.00133 D89 -3.05192 -0.00001 -0.00062 -0.00057 -0.00119 -3.05311 D90 0.09065 -0.00001 -0.00058 -0.00063 -0.00121 0.08944 D91 0.09431 -0.00001 -0.00100 -0.00020 -0.00120 0.09311 D92 -3.04631 -0.00001 -0.00095 -0.00027 -0.00122 -3.04753 D93 -3.14150 -0.00000 0.00009 -0.00010 -0.00002 -3.14152 D94 0.00178 0.00000 -0.00001 0.00005 0.00004 0.00182 D95 -0.00011 -0.00000 0.00013 -0.00014 -0.00000 -0.00011 D96 -3.14001 -0.00000 0.00003 0.00002 0.00005 -3.13996 D97 3.14104 0.00000 -0.00016 0.00019 0.00003 3.14107 D98 -0.00226 0.00000 -0.00006 0.00004 -0.00002 -0.00228 D99 -0.00145 0.00000 -0.00009 0.00010 0.00001 -0.00143 D100 3.13844 -0.00000 0.00002 -0.00005 -0.00004 3.13840 D101 -3.13642 -0.00000 -0.00002 -0.00008 -0.00010 -3.13652 D102 0.01217 -0.00000 -0.00004 -0.00015 -0.00019 0.01198 D103 0.00421 -0.00000 -0.00006 -0.00002 -0.00008 0.00413 D104 -3.13039 -0.00000 -0.00009 -0.00009 -0.00017 -3.13056 D105 3.13723 0.00000 0.00000 0.00008 0.00008 3.13731 D106 -0.00237 0.00000 0.00000 0.00008 0.00008 -0.00228 D107 -0.00342 0.00000 0.00004 0.00002 0.00007 -0.00335 D108 3.14017 0.00000 0.00005 0.00002 0.00007 3.14024 D109 -0.00218 0.00000 0.00004 0.00002 0.00006 -0.00212 D110 -3.14043 -0.00000 0.00000 -0.00002 -0.00001 -3.14044 D111 3.13253 0.00000 0.00006 0.00009 0.00015 3.13268 D112 -0.00572 0.00000 0.00003 0.00005 0.00008 -0.00564 D113 0.00062 -0.00000 -0.00001 -0.00003 -0.00004 0.00059 D114 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13993 D115 3.14018 -0.00000 -0.00001 -0.00002 -0.00003 3.14015 D116 -0.00035 0.00000 -0.00002 0.00000 -0.00001 -0.00036 D117 -0.00070 -0.00000 -0.00000 -0.00002 -0.00002 -0.00073 D118 -3.14109 -0.00000 -0.00003 -0.00004 -0.00007 -3.14116 D119 3.13756 -0.00000 0.00004 0.00001 0.00005 3.13761 D120 -0.00283 -0.00000 0.00001 -0.00000 0.00001 -0.00282 D121 0.00148 0.00000 -0.00002 0.00003 0.00001 0.00149 D122 -3.14132 0.00000 0.00001 0.00004 0.00005 -3.14127 D123 -3.14117 0.00000 -0.00001 0.00000 -0.00001 -3.14118 D124 -0.00078 0.00000 0.00002 0.00002 0.00003 -0.00075 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005257 0.000006 NO RMS Displacement 0.000950 0.000004 NO Predicted change in Energy=-2.059743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754359 -1.795442 2.574935 2 9 0 -3.572404 -1.099155 1.758962 3 9 0 -7.054648 -1.118020 -1.393208 4 8 0 -0.881398 0.252221 -1.295320 5 7 0 -2.101983 2.062446 0.694560 6 7 0 1.546532 -1.029511 0.246802 7 7 0 -1.783769 2.763746 -0.429240 8 7 0 -3.432060 3.813435 0.712787 9 7 0 8.647798 1.036579 -1.644667 10 6 0 -1.568314 -0.225517 -0.155645 11 6 0 -0.895409 -1.586197 0.255122 12 6 0 -1.422706 0.808828 0.996873 13 6 0 -3.056814 -0.468431 -0.479339 14 6 0 -0.814662 -2.554697 -0.939249 15 6 0 0.474870 -1.414385 0.870953 16 6 0 -3.985457 -0.889785 0.477111 17 6 0 -3.548982 -0.279653 -1.776810 18 6 0 2.658955 -1.000325 1.070405 19 6 0 -5.327342 -1.115062 0.205085 20 6 0 -4.888330 -0.492712 -2.102300 21 6 0 -3.086243 2.705411 1.354585 22 6 0 2.417056 -1.383381 2.368387 23 6 0 -5.756330 -0.906958 -1.100411 24 6 0 3.952211 -0.572725 0.506058 25 6 0 -2.612305 3.799018 -0.370463 26 6 0 5.140796 -0.619598 1.256786 27 6 0 4.010441 -0.102265 -0.817864 28 6 0 6.347492 -0.207024 0.709694 29 6 0 5.213031 0.312162 -1.375251 30 6 0 6.393328 0.263978 -0.614517 31 6 0 7.636879 0.690232 -1.183071 32 1 0 -1.540449 -2.025194 1.021305 33 1 0 -0.361207 1.020080 1.141318 34 1 0 -1.843834 0.426778 1.925981 35 1 0 -0.159073 -2.149398 -1.710661 36 1 0 -1.805209 -2.721638 -1.369333 37 1 0 -0.415527 -3.518411 -0.611609 38 1 0 -1.053868 1.212631 -1.363897 39 1 0 -2.850090 0.035540 -2.541936 40 1 0 -6.007638 -1.439561 0.982728 41 1 0 -5.257788 -0.343322 -3.110192 42 1 0 -3.506404 2.340175 2.281007 43 1 0 3.105440 -1.441882 3.198298 44 1 0 -2.617221 4.565299 -1.133028 45 1 0 5.129496 -0.987262 2.277228 46 1 0 3.097107 -0.066025 -1.399362 47 1 0 7.257502 -0.248870 1.298129 48 1 0 5.245766 0.674662 -2.396950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457747 0.000000 3 F 8.785536 4.697079 0.000000 4 O 4.674131 4.289098 6.324251 0.000000 5 N 5.155366 3.645656 6.245241 2.954042 0.000000 6 N 2.575732 5.338069 8.756584 3.148940 4.803368 7 N 6.021076 4.786381 6.616608 2.805731 1.362354 8 N 7.242458 5.024710 6.471291 4.818777 2.198954 9 N 9.387853 12.863880 15.851573 9.567803 11.049081 10 C 3.913508 2.906086 5.694557 1.413841 2.498485 11 C 2.854304 3.108866 6.393153 2.404963 3.868013 12 C 3.743275 2.973614 6.414359 2.420119 1.457522 13 C 5.061085 2.381939 4.152084 2.432611 2.948742 14 C 3.922727 4.123601 6.419310 2.830199 5.064043 15 C 1.768297 4.155522 7.868157 3.051193 4.331240 16 C 5.261838 1.362934 3.601405 3.752449 3.508622 17 C 6.305081 3.629575 3.624873 2.762377 3.699582 18 C 2.554076 6.270065 10.021842 4.438426 5.673478 19 C 6.562483 2.344054 2.353324 4.887442 4.554018 20 C 7.444029 4.124170 2.363632 4.154713 4.702658 21 C 6.041287 3.856759 6.157696 4.231014 1.348260 22 C 1.725404 6.027090 10.194763 5.194011 5.924283 23 C 7.529053 3.603121 1.347556 5.014643 5.039200 24 C 4.000193 7.646354 11.182821 5.223914 6.605522 25 C 7.162945 5.426632 6.705049 4.053538 2.100092 26 C 4.728737 8.740824 12.489985 6.598495 7.743855 27 C 4.998000 8.070524 11.126498 4.927851 6.658462 28 C 6.106172 10.015049 13.596671 7.515840 8.748963 29 C 6.318681 9.433927 12.350777 6.095248 7.801092 30 C 6.797926 10.334764 13.541209 7.306523 8.781713 31 C 8.226194 11.726273 14.803881 8.530270 10.012687 32 H 2.780773 2.351708 6.087629 3.314773 4.138948 33 H 3.350658 3.896720 7.469769 2.607185 2.077599 34 H 3.479944 2.311778 6.368359 3.366531 2.063601 35 H 4.396133 4.979169 6.979503 2.542053 5.224904 36 H 4.792336 3.942291 5.488968 3.114922 5.218735 37 H 3.806747 4.630149 7.102865 3.860331 5.974628 38 H 5.275660 4.630295 6.437559 0.978181 2.461296 39 H 6.521267 4.506328 4.508724 2.340245 3.891390 40 H 6.956031 2.578522 2.616236 5.859177 5.253688 41 H 8.400907 5.207730 2.603248 4.775062 5.497541 42 H 5.945067 3.479350 6.168388 4.903094 2.136901 43 H 2.457879 6.839792 11.154112 6.241592 6.757683 44 H 8.097874 6.431330 7.215162 4.652103 3.141627 45 H 4.459105 8.718038 12.725666 7.101427 8.006238 46 H 4.926905 7.451493 10.206119 3.992570 5.995451 47 H 6.805365 10.873005 14.588912 8.556797 9.659526 48 H 7.140994 9.908489 12.470821 6.239726 8.091526 6 7 8 9 10 6 N 0.000000 7 N 5.092812 0.000000 8 N 6.961152 2.263390 0.000000 9 N 7.633765 10.643212 12.617111 0.000000 10 C 3.242011 3.009480 4.532202 10.400915 0.000000 11 C 2.504604 4.492164 5.983317 10.077746 1.572571 12 C 3.571900 2.446604 3.625724 10.413677 1.555432 13 C 4.693920 3.474208 4.460532 11.858372 1.542536 14 C 3.050925 5.430019 7.080472 10.145592 2.570428 15 C 1.298519 4.924300 6.528340 8.895635 2.577191 16 C 5.538544 4.360870 4.741526 12.954226 2.585384 17 C 5.533674 3.767519 4.792195 12.268308 2.560108 18 C 1.384435 6.012899 7.771785 6.883810 4.469153 19 C 6.874532 5.291921 5.304708 14.260283 3.879652 20 C 6.871236 4.800203 5.346806 13.629928 3.857896 21 C 6.053051 2.209496 1.326353 12.225720 3.629772 22 C 2.320380 6.532405 7.997504 7.796343 4.857424 23 C 7.427098 5.450301 5.565251 14.544843 4.347001 24 C 2.462348 6.701364 8.591193 5.409623 5.570871 25 C 6.402471 1.327296 1.358542 11.663815 4.163286 26 C 3.755906 7.889188 9.666518 4.843596 6.867490 27 C 2.839744 6.475949 8.547889 4.846200 5.619273 28 C 4.892849 8.731555 10.573728 3.518661 7.962986 29 C 4.227808 7.473982 9.558055 3.520652 6.911091 30 C 5.089835 8.552665 10.530842 2.596297 7.989864 31 C 6.488018 9.675553 11.656332 1.164039 9.307512 32 H 3.334770 5.009714 6.145158 10.967327 2.150541 33 H 2.939465 2.744213 4.173321 9.429961 2.165810 34 H 4.054011 3.318447 3.932397 11.099358 2.198765 35 H 2.827525 5.331103 7.220867 9.365671 2.846990 36 H 4.087707 5.565400 7.049046 11.111497 2.785638 37 H 3.283469 6.432016 8.038001 10.196029 3.518518 38 H 3.792576 1.952510 4.090549 9.707325 1.947511 39 H 5.314289 3.611597 5.020398 11.576208 2.721302 40 H 7.601000 6.123929 5.856658 15.093584 4.741033 41 H 7.618335 5.376819 5.935240 14.050524 4.728154 42 H 6.405071 3.239186 2.152983 12.838805 4.034383 43 H 3.363269 7.399372 8.748430 7.766261 5.879835 44 H 7.109337 2.106076 2.153205 11.815850 5.000740 45 H 4.118501 8.317948 9.939538 5.644080 7.166575 46 H 2.458138 5.724656 7.882982 5.664458 4.830986 47 H 5.859170 9.685259 11.450401 3.499336 8.944777 48 H 4.855714 7.592793 9.737916 3.502962 7.229485 11 12 13 14 15 11 C 0.000000 12 C 2.562105 0.000000 13 C 2.541752 2.545761 0.000000 14 C 1.539816 3.928305 3.096977 0.000000 15 C 1.512096 2.925632 3.897552 2.498007 0.000000 16 C 3.175322 3.118194 1.398111 3.851227 4.508308 17 C 3.588489 3.660486 1.400464 3.654290 4.948702 18 C 3.693432 4.465243 5.945976 4.303580 2.231917 19 C 4.457185 4.424303 2.458020 4.873020 5.847960 20 C 4.764091 4.827984 2.447252 4.711607 6.201099 21 C 4.942314 2.548007 3.665708 6.171749 5.467005 22 C 3.934393 4.629320 6.237782 4.770371 2.452622 23 C 5.091894 5.111048 2.804536 5.211630 6.555273 24 C 4.958781 5.571294 7.078722 5.360989 3.596309 25 C 5.686794 3.496569 4.291918 6.627573 6.184766 26 C 6.194628 6.722165 8.380798 6.635861 4.748833 27 C 5.236479 5.800210 7.084826 5.413943 4.132072 28 C 7.387041 7.841581 9.482779 7.715377 5.997617 29 C 6.601131 7.064464 8.354778 6.688951 5.520559 30 C 7.570014 7.998989 9.479445 7.746322 6.328639 31 C 8.947093 9.318921 10.779277 9.056355 7.742273 32 H 1.093541 2.836572 2.640986 2.156597 2.111210 33 H 2.804175 1.091912 3.479726 4.160939 2.588193 34 H 2.782688 1.089290 2.838711 4.261212 3.143144 35 H 2.173405 4.204594 3.569132 1.090478 2.758054 36 H 2.180784 4.267251 2.726820 1.092714 3.453485 37 H 2.171396 4.725105 4.036864 1.093344 2.723550 38 H 3.237248 2.423290 2.760472 3.798725 3.772640 39 H 3.778140 3.893401 2.133314 3.663455 4.980508 40 H 5.165829 5.106570 3.433379 5.648408 6.483520 41 H 5.648046 5.736139 3.432394 5.417060 7.061166 42 H 5.132047 2.887183 3.963573 6.447891 5.651152 43 H 4.968894 5.515077 7.241961 5.807310 3.512433 44 H 6.537010 4.480449 5.094996 7.347184 7.023788 45 H 6.383347 6.913508 8.653526 6.937982 4.881146 46 H 4.581313 5.189992 6.235312 4.659092 3.721362 47 H 8.327441 8.749600 10.468654 8.688069 6.895289 48 H 7.061090 7.483619 8.597483 7.020145 6.148557 16 17 18 19 20 16 C 0.000000 17 C 2.375486 0.000000 18 C 6.671764 6.867640 0.000000 19 C 1.387588 2.790767 8.033858 0.000000 20 C 2.761559 1.394701 8.202758 2.429830 0.000000 21 C 3.808409 4.350904 6.842553 4.576012 5.042376 22 C 6.694232 7.348094 1.374774 8.045344 8.610982 23 C 2.371679 2.392365 8.691270 1.389841 1.388814 24 C 7.944050 7.846354 1.474395 9.300258 9.217651 25 C 4.958709 4.414831 7.272962 5.643656 5.157372 26 C 9.163481 9.210348 2.517782 10.532495 10.577472 27 C 8.138276 7.622068 2.489696 9.448088 8.999464 28 C 10.358093 10.204321 3.790085 11.720960 11.585880 29 C 9.459816 8.791153 3.771892 10.753320 10.159425 30 C 10.499620 10.024769 4.287537 11.829945 11.404468 31 C 11.846154 11.243518 5.719779 13.162715 12.614484 32 H 2.750158 3.861420 4.322934 3.979335 4.828428 33 H 4.150174 4.512947 3.634342 5.486151 5.771000 34 H 2.901570 4.137298 4.800390 4.180141 5.132393 35 H 4.584124 3.871925 4.122619 5.608113 5.026317 36 H 3.393896 3.028213 5.370661 4.179151 3.874402 37 H 4.565018 4.654652 4.315364 5.528924 5.602051 38 H 4.050146 2.936495 4.960651 5.112968 4.261049 39 H 3.355583 1.083151 6.668703 3.873860 2.150989 40 H 2.155717 3.873684 8.678159 1.082973 3.415665 41 H 3.845282 2.168404 8.976851 3.404626 1.083818 42 H 3.730439 4.830237 7.115908 4.423113 5.398921 43 H 7.615149 8.389506 2.218614 8.954214 9.638342 44 H 5.850005 4.975559 7.979306 6.434423 5.628578 45 H 9.291518 9.604786 2.749576 10.660937 10.944482 46 H 7.373090 6.660226 2.676685 8.639795 8.027664 47 H 11.291102 11.235493 4.665103 12.661885 12.615214 48 H 9.794039 8.868082 4.638936 11.034686 10.205365 21 22 23 24 25 21 C 0.000000 22 C 6.930535 0.000000 23 C 5.119138 8.891781 0.000000 24 C 7.810634 2.546004 9.846228 0.000000 25 C 2.096756 7.723538 5.706481 7.935571 0.000000 26 C 8.874087 3.039372 11.152860 1.406600 9.070980 27 C 7.935080 3.785806 9.803936 1.406233 7.699411 28 C 9.894115 4.425314 12.258421 2.431579 9.873858 29 C 9.058565 4.970631 11.040320 2.431464 8.625755 30 C 9.985000 5.236626 12.215620 2.813328 9.677681 31 C 11.202053 6.645245 13.488361 4.245586 10.741073 32 H 4.987903 4.229468 4.850338 5.704775 6.083366 33 H 3.211175 3.873122 6.151924 4.641784 3.882708 34 H 2.657488 4.650547 5.123038 6.050564 4.151651 35 H 6.444628 4.884861 5.765877 4.929746 6.572528 36 H 6.205936 5.795602 4.356230 6.425169 6.645909 37 H 7.052276 4.632738 5.965131 5.385478 7.643870 38 H 3.707976 5.719837 5.164807 5.634275 3.178841 39 H 4.729361 7.339444 3.378244 7.478740 4.351505 40 H 5.084645 8.538072 2.164784 10.008856 6.387654 41 H 5.826200 9.486821 2.146031 9.897169 5.627048 42 H 1.080829 6.997134 5.200003 8.201608 3.155619 43 H 7.676996 1.079836 9.863874 2.953068 8.537898 44 H 3.141239 8.543457 6.308776 8.499608 1.081072 45 H 9.054583 2.742727 11.398074 2.166768 9.479147 46 H 7.314294 4.048929 8.898308 2.149086 6.970981 47 H 10.757511 5.085518 13.249373 3.414266 10.797347 48 H 9.360573 5.911478 11.190560 3.414193 8.695834 26 27 28 29 30 26 C 0.000000 27 C 2.418575 0.000000 28 C 1.387675 2.793961 0.000000 29 C 2.793030 1.388760 2.429723 0.000000 30 C 2.418950 2.419429 1.406229 1.405041 0.000000 31 C 3.728135 3.729944 2.459705 2.460672 1.432258 32 H 6.831558 6.155695 8.100769 7.537653 8.417901 33 H 5.742292 4.920300 6.833647 6.156817 7.019857 34 H 7.094208 6.486995 8.305353 7.791702 8.621571 35 H 6.263756 4.729978 7.208768 5.918723 7.068231 36 H 7.717646 6.402110 8.781354 7.645893 8.757835 37 H 6.539628 5.594800 7.645231 6.851066 7.788901 38 H 6.971291 5.260639 7.816350 6.331271 7.544683 39 H 8.872077 7.075189 9.758455 8.151784 9.444994 40 H 11.181905 10.266079 12.419457 11.598793 12.618922 41 H 11.281727 9.550546 12.218536 10.633801 11.930872 42 H 9.196921 8.489492 10.298374 9.670037 10.521376 43 H 2.930579 4.329336 4.269534 5.332538 5.315799 44 H 9.632300 8.112422 10.321666 8.914073 9.998011 45 H 1.084714 3.408093 2.132943 3.877639 3.394858 46 H 3.396796 1.083343 3.877241 2.149591 3.404402 47 H 2.149325 3.878444 1.084493 3.411976 2.160561 48 H 3.877617 2.150153 3.412097 1.084594 2.159312 31 32 33 34 35 31 C 0.000000 32 H 9.821210 0.000000 33 H 8.335524 3.267830 0.000000 34 H 9.980959 2.631093 1.779294 0.000000 35 H 8.313767 3.063865 4.268517 4.764480 0.000000 36 H 10.041343 2.504053 4.731698 4.557753 1.775873 37 H 9.103872 2.482248 4.865553 4.903462 1.774227 38 H 8.708311 4.050860 2.606330 3.473458 3.496304 39 H 10.594888 4.319546 4.553045 4.596510 3.564624 40 H 13.978538 4.505577 6.160939 4.659421 6.477956 41 H 13.078779 5.806597 6.626515 6.132794 5.587261 42 H 11.785368 4.950584 3.596360 2.559545 6.877086 43 H 6.654039 5.163704 4.723354 5.441140 5.937635 44 H 10.961990 7.016779 4.778161 5.204135 7.173793 45 H 4.590710 6.866063 5.955463 7.123919 6.724789 46 H 4.607411 5.586135 4.426580 5.976091 3.878152 47 H 2.679961 8.979750 7.725255 9.147952 8.226203 48 H 2.681635 8.063895 6.639036 8.307323 6.136660 36 37 38 39 40 36 H 0.000000 37 H 1.772063 0.000000 38 H 4.005374 4.832823 0.000000 39 H 3.173139 4.720575 2.449435 0.000000 40 H 4.983605 6.175373 6.089385 4.956742 0.000000 41 H 4.539524 6.306472 4.810767 2.502691 4.303023 42 H 6.468462 7.227986 4.535594 5.385432 4.714669 43 H 6.827555 5.587895 6.720112 8.402464 9.378536 44 H 7.335848 8.394385 3.706448 4.749522 7.213161 45 H 8.024687 6.745323 7.505419 9.377860 11.221232 46 H 5.575472 4.987797 4.343594 6.056810 9.510906 47 H 9.765381 8.556423 8.848799 10.816210 13.322206 48 H 7.893484 7.267705 6.406402 8.122338 11.938645 41 42 43 44 45 41 H 0.000000 42 H 6.271645 0.000000 43 H 10.533160 7.672149 0.000000 44 H 5.914078 4.171026 9.359245 0.000000 45 H 11.718985 9.254763 2.269769 10.122866 0.000000 46 H 8.532767 7.933554 4.799117 7.360275 4.300766 47 H 13.269314 11.114445 4.719485 11.251530 2.456067 48 H 10.576845 10.062688 6.353546 8.863471 4.962201 46 47 48 46 H 0.000000 47 H 4.961731 0.000000 48 H 2.482042 4.307389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693455 0.0623382 0.0590548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2187844717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000010 -0.000044 -0.000043 Rot= 1.000000 -0.000021 -0.000004 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3140 1670. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2837 2491. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549770 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018584 -0.000009328 0.000040148 2 9 -0.000005786 0.000006118 -0.000002926 3 9 -0.000005042 -0.000001378 -0.000004658 4 8 -0.000015753 -0.000029762 -0.000005752 5 7 0.000012084 -0.000012765 -0.000020774 6 7 0.000002302 0.000003976 -0.000031705 7 7 -0.000020941 -0.000011275 0.000020716 8 7 -0.000036565 0.000043495 0.000017516 9 7 0.000037936 0.000022601 0.000008074 10 6 0.000022315 0.000016972 -0.000033684 11 6 -0.000005730 -0.000015780 0.000029692 12 6 0.000004081 -0.000007885 0.000025691 13 6 -0.000000555 -0.000007275 0.000049589 14 6 -0.000000470 0.000012265 0.000012929 15 6 -0.000004956 0.000020088 -0.000039322 16 6 0.000010145 0.000007547 -0.000020294 17 6 -0.000006950 -0.000001730 -0.000008953 18 6 0.000009911 0.000004554 0.000007074 19 6 0.000001386 -0.000002841 0.000002717 20 6 0.000020088 0.000009614 -0.000012018 21 6 -0.000000411 0.000005973 -0.000011092 22 6 -0.000016205 -0.000007054 -0.000009887 23 6 -0.000006186 -0.000003030 0.000016542 24 6 -0.000022050 0.000002669 -0.000000962 25 6 0.000015777 -0.000010522 0.000008499 26 6 -0.000007844 -0.000011770 0.000025271 27 6 0.000008056 -0.000011681 0.000009796 28 6 0.000036631 0.000007823 0.000001364 29 6 -0.000005690 0.000015943 -0.000037170 30 6 0.000011085 0.000005489 0.000034970 31 6 -0.000060992 -0.000034177 -0.000026342 32 1 -0.000000754 0.000004386 -0.000016805 33 1 -0.000001885 -0.000004067 0.000008847 34 1 0.000007061 -0.000001587 -0.000001915 35 1 0.000003589 -0.000004349 -0.000013125 36 1 0.000003747 0.000001498 0.000002096 37 1 0.000002302 0.000003770 -0.000000984 38 1 0.000007263 0.000003475 0.000000230 39 1 -0.000008165 -0.000001801 -0.000006414 40 1 0.000000203 -0.000000812 0.000000626 41 1 0.000000963 0.000001533 -0.000001480 42 1 0.000007833 -0.000009600 -0.000010774 43 1 -0.000009306 -0.000006856 0.000000721 44 1 0.000000161 -0.000003128 0.000006012 45 1 0.000004739 0.000008604 -0.000015239 46 1 0.000003994 0.000003662 -0.000002491 47 1 -0.000007827 -0.000000698 -0.000001329 48 1 -0.000002175 -0.000000906 0.000006974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060992 RMS 0.000015944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044343 RMS 0.000010312 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.49D-07 DEPred=-2.06D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 5.29D-03 DXMaxT set to 2.72D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00180 0.00244 0.00402 0.00625 0.00694 Eigenvalues --- 0.00946 0.01071 0.01173 0.01436 0.01463 Eigenvalues --- 0.01583 0.01675 0.01732 0.01744 0.01904 Eigenvalues --- 0.02011 0.02018 0.02084 0.02091 0.02108 Eigenvalues --- 0.02117 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02323 0.02416 0.02429 0.02475 Eigenvalues --- 0.02769 0.02834 0.03758 0.04757 0.04877 Eigenvalues --- 0.05168 0.05467 0.05537 0.05623 0.05795 Eigenvalues --- 0.06103 0.06637 0.07996 0.09392 0.12867 Eigenvalues --- 0.14735 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16020 0.16079 0.16139 0.16227 0.17036 Eigenvalues --- 0.17858 0.18847 0.19750 0.21882 0.22257 Eigenvalues --- 0.22552 0.23028 0.23267 0.23651 0.24167 Eigenvalues --- 0.24172 0.24608 0.24842 0.24932 0.25000 Eigenvalues --- 0.25006 0.25065 0.25238 0.25508 0.25703 Eigenvalues --- 0.26376 0.26969 0.27706 0.28488 0.28970 Eigenvalues --- 0.30639 0.31548 0.32654 0.32789 0.34419 Eigenvalues --- 0.34522 0.34587 0.34631 0.34827 0.35126 Eigenvalues --- 0.35270 0.35423 0.35435 0.35523 0.35570 Eigenvalues --- 0.35591 0.35624 0.35655 0.35890 0.36019 Eigenvalues --- 0.36216 0.39174 0.40733 0.41135 0.41695 Eigenvalues --- 0.42282 0.42448 0.43391 0.44850 0.45304 Eigenvalues --- 0.45895 0.46125 0.46735 0.46805 0.46965 Eigenvalues --- 0.47356 0.47541 0.47977 0.48609 0.51417 Eigenvalues --- 0.51608 0.52245 0.53610 0.54379 0.58911 Eigenvalues --- 0.61025 0.64725 1.25797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.32659098D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89547 0.26706 0.16384 -0.20204 -0.05877 RFO-DIIS coefs: -0.02754 -0.00577 -0.01987 -0.01239 Iteration 1 RMS(Cart)= 0.00084756 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34160 0.00003 -0.00011 0.00012 0.00002 3.34161 R2 3.26054 -0.00002 0.00007 -0.00009 -0.00002 3.26052 R3 2.57557 -0.00001 0.00001 -0.00001 -0.00001 2.57557 R4 2.54651 0.00001 -0.00002 0.00002 -0.00001 2.54651 R5 2.67177 -0.00001 0.00002 -0.00003 -0.00001 2.67176 R6 1.84849 0.00000 0.00002 -0.00001 0.00001 1.84851 R7 2.57448 -0.00003 0.00006 -0.00010 -0.00004 2.57443 R8 2.75432 0.00001 0.00005 -0.00001 0.00004 2.75436 R9 2.54784 0.00001 -0.00003 0.00005 0.00002 2.54786 R10 2.45385 0.00001 -0.00002 0.00004 0.00002 2.45386 R11 2.61620 0.00001 -0.00005 0.00005 0.00000 2.61621 R12 2.50823 0.00001 0.00000 0.00000 0.00001 2.50823 R13 2.50644 0.00002 0.00000 0.00000 0.00000 2.50644 R14 2.56727 0.00001 -0.00005 0.00005 -0.00000 2.56727 R15 2.19971 0.00004 -0.00003 0.00004 0.00001 2.19973 R16 2.97173 -0.00001 0.00003 -0.00005 -0.00002 2.97171 R17 2.93934 0.00002 -0.00004 0.00007 0.00003 2.93937 R18 2.91497 -0.00000 -0.00005 0.00007 0.00002 2.91499 R19 2.90983 -0.00001 0.00001 -0.00002 -0.00001 2.90982 R20 2.85745 -0.00001 0.00003 -0.00004 -0.00001 2.85744 R21 2.06649 -0.00001 0.00004 -0.00006 -0.00002 2.06647 R22 2.06341 -0.00000 0.00001 -0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00004 -0.00005 -0.00001 2.05845 R24 2.64205 -0.00002 0.00001 -0.00001 0.00000 2.64205 R25 2.64649 0.00002 -0.00006 0.00007 0.00001 2.64650 R26 2.06070 0.00001 -0.00003 0.00003 0.00001 2.06071 R27 2.06493 -0.00000 0.00002 -0.00003 -0.00001 2.06492 R28 2.06612 -0.00000 0.00001 -0.00002 -0.00001 2.06611 R29 2.62216 0.00000 -0.00000 -0.00001 -0.00002 2.62215 R30 2.63560 -0.00001 0.00003 -0.00004 -0.00001 2.63560 R31 2.04686 -0.00000 0.00001 -0.00001 0.00000 2.04686 R32 2.59795 0.00000 0.00001 -0.00000 0.00001 2.59795 R33 2.78620 -0.00001 0.00001 -0.00000 0.00001 2.78621 R34 2.62642 0.00000 0.00001 0.00001 0.00002 2.62644 R35 2.04652 0.00000 -0.00001 0.00001 0.00000 2.04653 R36 2.62448 0.00001 -0.00003 0.00004 0.00001 2.62448 R37 2.04812 0.00000 -0.00001 0.00001 0.00001 2.04813 R38 2.04247 -0.00001 0.00003 -0.00005 -0.00002 2.04245 R39 2.04060 -0.00000 0.00000 -0.00001 -0.00001 2.04059 R40 2.65809 0.00002 -0.00004 0.00006 0.00002 2.65811 R41 2.65740 0.00000 -0.00004 0.00006 0.00002 2.65742 R42 2.04293 -0.00000 0.00002 -0.00003 -0.00001 2.04292 R43 2.62233 0.00002 -0.00002 0.00002 0.00000 2.62233 R44 2.04981 -0.00002 0.00004 -0.00006 -0.00002 2.04979 R45 2.62438 -0.00000 0.00002 -0.00003 -0.00001 2.62436 R46 2.04722 -0.00000 0.00001 -0.00003 -0.00001 2.04721 R47 2.65739 0.00000 -0.00002 0.00004 0.00002 2.65740 R48 2.04939 -0.00001 0.00001 -0.00002 -0.00001 2.04939 R49 2.65514 0.00001 -0.00004 0.00005 0.00001 2.65515 R50 2.04959 -0.00001 0.00001 -0.00001 -0.00000 2.04958 R51 2.70658 -0.00002 0.00005 -0.00008 -0.00003 2.70655 A1 1.55629 -0.00001 0.00003 -0.00005 -0.00002 1.55627 A2 1.87823 0.00001 0.00005 -0.00011 -0.00006 1.87817 A3 2.10017 0.00003 0.00012 -0.00002 0.00010 2.10027 A4 1.90588 -0.00001 -0.00006 0.00003 -0.00003 1.90585 A5 2.27688 -0.00001 -0.00005 -0.00001 -0.00006 2.27682 A6 1.96432 -0.00002 0.00006 -0.00010 -0.00003 1.96428 A7 1.79177 0.00001 0.00013 -0.00014 -0.00001 1.79176 A8 1.79224 -0.00004 0.00017 -0.00025 -0.00008 1.79216 A9 1.87028 -0.00001 0.00002 -0.00006 -0.00004 1.87024 A10 1.90403 0.00003 -0.00000 0.00014 0.00014 1.90417 A11 1.93145 -0.00001 0.00004 -0.00003 0.00001 1.93147 A12 1.91961 -0.00002 0.00011 -0.00019 -0.00008 1.91954 A13 1.90865 0.00002 -0.00005 0.00003 -0.00002 1.90863 A14 1.92895 -0.00001 -0.00012 0.00010 -0.00002 1.92893 A15 1.94341 0.00001 -0.00006 0.00006 0.00001 1.94342 A16 1.97777 -0.00001 0.00008 -0.00010 -0.00002 1.97775 A17 1.85247 -0.00000 0.00005 -0.00007 -0.00002 1.85245 A18 1.91755 -0.00000 0.00001 -0.00002 -0.00001 1.91755 A19 1.89853 -0.00000 -0.00000 0.00002 0.00001 1.89854 A20 1.87005 0.00001 -0.00009 0.00012 0.00003 1.87008 A21 1.95481 0.00002 0.00005 0.00001 0.00006 1.95487 A22 1.89031 -0.00000 0.00007 0.00001 0.00007 1.89038 A23 1.87381 -0.00001 -0.00008 0.00000 -0.00008 1.87373 A24 1.89408 -0.00000 -0.00001 0.00007 0.00006 1.89414 A25 1.94183 -0.00001 -0.00008 0.00000 -0.00008 1.94175 A26 1.90801 -0.00000 0.00006 -0.00009 -0.00003 1.90798 A27 2.14701 0.00002 -0.00011 0.00012 0.00001 2.14702 A28 2.10867 -0.00001 0.00007 -0.00007 -0.00001 2.10866 A29 2.02750 -0.00001 0.00004 -0.00005 -0.00000 2.02749 A30 1.92459 0.00002 -0.00013 0.00018 0.00005 1.92464 A31 1.93248 -0.00000 0.00002 -0.00004 -0.00002 1.93246 A32 1.91889 -0.00001 0.00004 -0.00007 -0.00003 1.91886 A33 1.90005 -0.00000 0.00002 -0.00002 -0.00000 1.90005 A34 1.89665 -0.00001 0.00004 -0.00004 0.00000 1.89666 A35 1.89042 0.00000 0.00002 -0.00002 -0.00000 1.89042 A36 1.97862 0.00001 -0.00003 0.00005 0.00003 1.97864 A37 2.10738 -0.00002 0.00007 -0.00009 -0.00002 2.10736 A38 2.19668 0.00001 -0.00004 0.00004 -0.00000 2.19667 A39 2.08105 0.00000 -0.00003 0.00004 0.00001 2.08106 A40 2.04038 -0.00001 0.00007 -0.00008 -0.00001 2.04037 A41 2.16175 0.00001 -0.00003 0.00003 0.00000 2.16175 A42 2.13306 0.00000 -0.00003 0.00003 0.00001 2.13307 A43 2.05659 0.00001 -0.00004 0.00006 0.00002 2.05661 A44 2.09351 -0.00001 0.00007 -0.00010 -0.00003 2.09348 A45 1.99810 0.00001 -0.00002 0.00002 0.00001 1.99810 A46 2.07511 -0.00000 -0.00005 0.00006 0.00001 2.07512 A47 2.20997 -0.00000 0.00006 -0.00008 -0.00002 2.20995 A48 2.04691 -0.00000 0.00001 -0.00000 0.00000 2.04691 A49 2.11222 -0.00000 0.00001 -0.00000 0.00001 2.11223 A50 2.12405 0.00000 -0.00002 0.00001 -0.00001 2.12404 A51 2.06849 -0.00000 0.00001 -0.00002 -0.00001 2.06848 A52 2.12155 -0.00000 0.00001 -0.00001 0.00000 2.12155 A53 2.09315 0.00000 -0.00002 0.00002 0.00000 2.09316 A54 1.93034 0.00003 -0.00006 0.00012 0.00006 1.93040 A55 2.14390 -0.00003 0.00008 -0.00013 -0.00006 2.14384 A56 2.20893 -0.00000 -0.00001 0.00001 -0.00000 2.20893 A57 1.92744 0.00002 -0.00005 0.00007 0.00002 1.92745 A58 2.10526 -0.00002 0.00005 -0.00009 -0.00004 2.10522 A59 2.25048 0.00000 -0.00000 0.00003 0.00002 2.25051 A60 2.06920 0.00001 -0.00002 0.00002 0.00000 2.06920 A61 2.08533 -0.00000 0.00002 -0.00002 0.00000 2.08533 A62 2.12865 -0.00000 -0.00000 -0.00000 -0.00000 2.12865 A63 2.12614 0.00001 0.00005 -0.00006 -0.00001 2.12614 A64 2.08715 -0.00000 -0.00004 0.00004 0.00000 2.08715 A65 2.06990 -0.00000 -0.00001 0.00002 0.00000 2.06990 A66 2.00452 0.00002 -0.00018 0.00023 0.00005 2.00457 A67 2.12289 -0.00001 0.00010 -0.00014 -0.00004 2.12285 A68 2.15577 -0.00001 0.00008 -0.00010 -0.00001 2.15576 A69 2.11119 -0.00000 0.00001 -0.00001 -0.00000 2.11119 A70 2.09970 0.00001 -0.00002 0.00005 0.00003 2.09973 A71 2.07227 -0.00000 0.00002 -0.00004 -0.00002 2.07225 A72 2.11012 0.00001 -0.00002 0.00004 0.00001 2.11013 A73 2.07330 -0.00000 -0.00005 0.00005 0.00001 2.07331 A74 2.09976 -0.00001 0.00007 -0.00009 -0.00002 2.09974 A75 2.09345 -0.00001 0.00005 -0.00007 -0.00002 2.09343 A76 2.09935 0.00000 0.00002 -0.00002 -0.00000 2.09935 A77 2.09038 0.00001 -0.00007 0.00010 0.00002 2.09040 A78 2.09427 -0.00001 0.00007 -0.00010 -0.00003 2.09424 A79 2.09897 0.00000 -0.00001 0.00001 0.00000 2.09897 A80 2.08995 0.00001 -0.00006 0.00009 0.00003 2.08997 A81 2.08743 0.00001 -0.00009 0.00012 0.00004 2.08747 A82 2.09647 0.00000 0.00004 -0.00005 -0.00001 2.09646 A83 2.09929 -0.00002 0.00005 -0.00008 -0.00003 2.09926 A84 3.14112 -0.00004 -0.00016 -0.00079 -0.00095 3.14017 A85 3.14155 -0.00003 -0.00022 -0.00007 -0.00029 3.14126 D1 0.00627 0.00000 0.00002 0.00004 0.00005 0.00632 D2 3.11548 0.00000 -0.00008 0.00008 0.00001 3.11549 D3 -0.00389 0.00000 0.00006 -0.00009 -0.00002 -0.00391 D4 3.13344 0.00000 0.00011 -0.00000 0.00011 3.13355 D5 -2.78695 0.00001 -0.00063 0.00013 -0.00050 -2.78745 D6 -0.70933 -0.00000 -0.00048 -0.00005 -0.00053 -0.70986 D7 1.41654 0.00000 -0.00061 0.00015 -0.00045 1.41608 D8 3.11895 0.00001 0.00042 0.00028 0.00070 3.11965 D9 -0.00084 0.00001 -0.00002 0.00011 0.00009 -0.00076 D10 -0.99428 -0.00001 0.00070 -0.00041 0.00029 -0.99399 D11 1.09387 0.00000 0.00076 -0.00031 0.00045 1.09433 D12 -3.13084 -0.00000 0.00082 -0.00042 0.00041 -3.13043 D13 2.12025 -0.00001 0.00125 -0.00019 0.00106 2.12131 D14 -2.07478 0.00001 0.00131 -0.00009 0.00122 -2.07356 D15 -0.01631 -0.00000 0.00137 -0.00020 0.00117 -0.01513 D16 -0.00400 -0.00001 0.00001 -0.00000 0.00001 -0.00399 D17 -3.13927 -0.00000 -0.00006 -0.00003 -0.00009 -3.13936 D18 -3.12086 -0.00001 -0.00049 -0.00020 -0.00069 -3.12155 D19 0.02706 -0.00001 -0.00056 -0.00023 -0.00079 0.02627 D20 -0.00680 -0.00000 -0.00009 0.00002 -0.00007 -0.00687 D21 -3.11406 -0.00000 0.00000 -0.00002 -0.00002 -3.11408 D22 0.00378 0.00000 0.00015 -0.00009 0.00005 0.00383 D23 -3.13374 0.00000 -0.00002 0.00002 0.00000 -3.13374 D24 0.00548 -0.00000 0.00003 -0.00018 -0.00016 0.00532 D25 -3.14093 -0.00000 0.00003 0.00001 0.00004 -3.14089 D26 0.00682 0.00000 0.00000 -0.00010 -0.00010 0.00672 D27 -3.14139 -0.00000 0.00008 -0.00007 0.00001 -3.14138 D28 -0.00781 0.00000 -0.00002 0.00018 0.00016 -0.00765 D29 3.13870 -0.00000 -0.00002 -0.00001 -0.00004 3.13866 D30 -0.91083 0.00001 0.00015 0.00002 0.00018 -0.91066 D31 1.26140 0.00001 0.00018 -0.00003 0.00015 1.26155 D32 -2.97420 0.00001 0.00015 0.00002 0.00017 -2.97404 D33 -2.97838 -0.00001 0.00008 -0.00001 0.00007 -2.97831 D34 -0.80614 -0.00001 0.00011 -0.00006 0.00004 -0.80610 D35 1.24144 -0.00001 0.00008 -0.00002 0.00006 1.24150 D36 1.18350 0.00001 0.00019 -0.00003 0.00015 1.18365 D37 -2.92746 0.00000 0.00022 -0.00009 0.00013 -2.92733 D38 -0.87988 0.00000 0.00019 -0.00004 0.00015 -0.87973 D39 1.15495 0.00001 0.00012 0.00013 0.00025 1.15520 D40 -0.93099 0.00000 0.00001 0.00007 0.00008 -0.93091 D41 -3.03089 0.00001 -0.00000 0.00014 0.00013 -3.03076 D42 -3.08158 0.00001 0.00022 0.00002 0.00024 -3.08134 D43 1.11566 -0.00001 0.00011 -0.00003 0.00008 1.11573 D44 -0.98425 0.00000 0.00009 0.00003 0.00013 -0.98412 D45 -0.97243 0.00001 0.00014 0.00001 0.00015 -0.97228 D46 -3.05837 -0.00000 0.00004 -0.00005 -0.00002 -3.05839 D47 1.12491 0.00001 0.00002 0.00001 0.00003 1.12494 D48 -3.09444 -0.00000 0.00045 -0.00012 0.00033 -3.09411 D49 0.05363 -0.00001 0.00036 -0.00001 0.00034 0.05398 D50 1.13238 0.00000 0.00043 -0.00004 0.00039 1.13276 D51 -2.00274 0.00000 0.00033 0.00006 0.00040 -2.00234 D52 -0.98329 0.00003 0.00040 0.00011 0.00051 -0.98278 D53 2.16478 0.00002 0.00031 0.00021 0.00052 2.16530 D54 1.12686 -0.00000 0.00020 -0.00026 -0.00007 1.12679 D55 -0.97710 -0.00001 0.00025 -0.00033 -0.00008 -0.97718 D56 -3.06534 -0.00000 0.00019 -0.00024 -0.00005 -3.06539 D57 -1.07890 0.00000 0.00013 -0.00016 -0.00003 -1.07893 D58 3.10033 0.00000 0.00018 -0.00023 -0.00005 3.10029 D59 1.01209 0.00000 0.00012 -0.00014 -0.00001 1.01208 D60 -3.12088 -0.00000 0.00023 -0.00031 -0.00008 -3.12096 D61 1.05835 -0.00000 0.00028 -0.00038 -0.00010 1.05826 D62 -1.02989 -0.00000 0.00022 -0.00028 -0.00006 -1.02995 D63 1.96543 -0.00000 -0.00004 -0.00005 -0.00009 1.96534 D64 -1.21285 -0.00000 -0.00015 0.00001 -0.00014 -1.21299 D65 -2.13157 0.00000 -0.00005 -0.00006 -0.00011 -2.13167 D66 0.97334 0.00000 -0.00015 -0.00000 -0.00015 0.97319 D67 -0.07185 0.00000 -0.00009 0.00002 -0.00007 -0.07193 D68 3.03306 -0.00000 -0.00020 0.00008 -0.00012 3.03293 D69 0.00069 0.00000 -0.00001 -0.00003 -0.00004 0.00065 D70 -3.14020 0.00000 -0.00007 0.00006 -0.00002 -3.14022 D71 3.13608 0.00001 0.00008 -0.00013 -0.00005 3.13603 D72 -0.00481 0.00000 0.00001 -0.00004 -0.00003 -0.00484 D73 3.13979 0.00000 0.00002 0.00001 0.00003 3.13982 D74 0.00615 0.00000 0.00008 -0.00005 0.00003 0.00618 D75 0.00425 -0.00000 -0.00006 0.00010 0.00004 0.00430 D76 -3.12939 0.00000 -0.00001 0.00004 0.00004 -3.12935 D77 -3.13901 -0.00000 -0.00003 0.00005 0.00002 -3.13900 D78 0.00276 -0.00000 -0.00004 0.00006 0.00001 0.00278 D79 0.00189 -0.00000 0.00003 -0.00003 -0.00000 0.00189 D80 -3.13952 0.00000 0.00002 -0.00003 -0.00001 -3.13952 D81 -0.00091 0.00000 0.00006 -0.00009 -0.00002 -0.00094 D82 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D83 3.13256 -0.00000 0.00001 -0.00003 -0.00002 3.13254 D84 -0.00811 -0.00000 -0.00004 0.00004 -0.00000 -0.00811 D85 0.00106 -0.00000 -0.00013 0.00012 -0.00001 0.00105 D86 -3.13582 -0.00000 -0.00018 0.00003 -0.00015 -3.13597 D87 3.13821 0.00000 0.00005 -0.00000 0.00005 3.13825 D88 0.00133 -0.00000 0.00000 -0.00010 -0.00010 0.00124 D89 -3.05311 -0.00001 -0.00051 -0.00047 -0.00098 -3.05408 D90 0.08944 -0.00001 -0.00046 -0.00056 -0.00102 0.08842 D91 0.09311 -0.00001 -0.00070 -0.00034 -0.00104 0.09207 D92 -3.04753 -0.00001 -0.00065 -0.00043 -0.00108 -3.04861 D93 -3.14152 -0.00000 0.00005 -0.00007 -0.00002 -3.14153 D94 0.00182 -0.00000 -0.00003 0.00005 0.00002 0.00184 D95 -0.00011 -0.00000 0.00006 -0.00008 -0.00002 -0.00013 D96 -3.13996 -0.00000 -0.00002 0.00004 0.00003 -3.13994 D97 3.14107 0.00000 -0.00010 0.00013 0.00003 3.14110 D98 -0.00228 0.00000 -0.00002 0.00001 -0.00001 -0.00229 D99 -0.00143 -0.00000 -0.00005 0.00006 0.00001 -0.00142 D100 3.13840 -0.00000 0.00003 -0.00006 -0.00003 3.13837 D101 -3.13652 -0.00000 -0.00001 -0.00008 -0.00009 -3.13661 D102 0.01198 -0.00000 -0.00004 -0.00013 -0.00017 0.01180 D103 0.00413 0.00000 -0.00006 0.00001 -0.00005 0.00408 D104 -3.13056 -0.00000 -0.00008 -0.00005 -0.00013 -3.13069 D105 3.13731 0.00000 0.00000 0.00008 0.00008 3.13739 D106 -0.00228 0.00000 0.00000 0.00008 0.00009 -0.00220 D107 -0.00335 -0.00000 0.00005 -0.00001 0.00004 -0.00332 D108 3.14024 0.00000 0.00005 -0.00000 0.00004 3.14028 D109 -0.00212 -0.00000 0.00003 -0.00001 0.00002 -0.00210 D110 -3.14044 -0.00000 0.00000 -0.00001 -0.00001 -3.14045 D111 3.13268 0.00000 0.00005 0.00005 0.00010 3.13278 D112 -0.00564 0.00000 0.00003 0.00004 0.00007 -0.00557 D113 0.00059 0.00000 -0.00001 0.00001 0.00000 0.00059 D114 -3.13993 -0.00000 -0.00001 -0.00000 -0.00002 -3.13994 D115 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14015 D116 -0.00036 -0.00000 -0.00001 -0.00001 -0.00002 -0.00038 D117 -0.00073 0.00000 0.00002 0.00000 0.00002 -0.00070 D118 -3.14116 0.00000 -0.00000 0.00002 0.00002 -3.14114 D119 3.13761 0.00000 0.00004 0.00001 0.00005 3.13766 D120 -0.00282 0.00000 0.00002 0.00003 0.00005 -0.00277 D121 0.00149 -0.00000 -0.00003 -0.00000 -0.00003 0.00146 D122 -3.14127 -0.00000 -0.00001 -0.00002 -0.00003 -3.14130 D123 -3.14118 -0.00000 -0.00002 0.00001 -0.00001 -3.14119 D124 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004398 0.000006 NO RMS Displacement 0.000848 0.000004 NO Predicted change in Energy=-1.048325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754216 -1.795337 2.574632 2 9 0 -3.572480 -1.098377 1.758964 3 9 0 -7.054744 -1.118099 -1.393164 4 8 0 -0.881491 0.252202 -1.295702 5 7 0 -2.102233 2.062320 0.694736 6 7 0 1.546541 -1.029469 0.246491 7 7 0 -1.784688 2.763789 -0.429119 8 7 0 -3.431687 3.813831 0.714525 9 7 0 8.648521 1.036032 -1.643593 10 6 0 -1.568335 -0.225494 -0.155974 11 6 0 -0.895400 -1.586166 0.254722 12 6 0 -1.422699 0.808726 0.996675 13 6 0 -3.056861 -0.468446 -0.479558 14 6 0 -0.814533 -2.554570 -0.939714 15 6 0 0.474841 -1.414309 0.870617 16 6 0 -3.985525 -0.889402 0.477050 17 6 0 -3.549028 -0.280123 -1.777100 18 6 0 2.658891 -1.000212 1.070196 19 6 0 -5.327419 -1.114683 0.205119 20 6 0 -4.888392 -0.493186 -2.102503 21 6 0 -3.085718 2.705504 1.355720 22 6 0 2.416900 -1.383232 2.368176 23 6 0 -5.756416 -0.907001 -1.100452 24 6 0 3.952206 -0.572648 0.505945 25 6 0 -2.612720 3.799410 -0.369320 26 6 0 5.140526 -0.618375 1.257185 27 6 0 4.010780 -0.103443 -0.818419 28 6 0 6.347298 -0.205955 0.710140 29 6 0 5.213431 0.310833 -1.375769 30 6 0 6.393455 0.263750 -0.614531 31 6 0 7.637066 0.689818 -1.183053 32 1 0 -1.540472 -2.025228 1.020827 33 1 0 -0.361213 1.020057 1.141118 34 1 0 -1.843715 0.426451 1.925735 35 1 0 -0.158973 -2.149193 -1.711116 36 1 0 -1.805061 -2.721573 -1.369803 37 1 0 -0.415329 -3.518262 -0.612107 38 1 0 -1.054350 1.212535 -1.364502 39 1 0 -2.850132 0.034718 -2.542369 40 1 0 -6.007737 -1.438870 0.982876 41 1 0 -5.257843 -0.344144 -3.110452 42 1 0 -3.505287 2.340113 2.282340 43 1 0 3.105224 -1.441805 3.198127 44 1 0 -2.617957 4.565872 -1.131692 45 1 0 5.128969 -0.984935 2.278008 46 1 0 3.097659 -0.068047 -1.400291 47 1 0 7.257091 -0.246903 1.298969 48 1 0 5.246422 0.672341 -2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457731 0.000000 3 F 8.785324 4.697070 0.000000 4 O 4.674125 4.289111 6.324261 0.000000 5 N 5.155078 3.644751 6.245139 2.954417 0.000000 6 N 2.575767 5.338230 8.756622 3.149029 4.803502 7 N 6.021145 4.785419 6.616036 2.806207 1.362331 8 N 7.241861 5.023989 6.472468 4.819721 2.199006 9 N 9.387765 12.864134 15.852304 9.568519 11.049876 10 C 3.913421 2.906116 5.694565 1.413835 2.498569 11 C 2.854289 3.109250 6.393132 2.404913 3.868011 12 C 3.743000 2.973161 6.414353 2.420252 1.457543 13 C 5.060932 2.381944 4.152083 2.432624 2.948738 14 C 3.922759 4.124273 6.419447 2.830050 5.064116 15 C 1.768305 4.155693 7.868106 3.051202 4.331188 16 C 5.261721 1.362931 3.601404 3.752457 3.508110 17 C 6.304867 3.629578 3.624867 2.762402 3.700031 18 C 2.554083 6.270089 10.021813 4.438505 5.673480 19 C 6.562329 2.344038 2.353332 4.887444 4.553558 20 C 7.443804 4.124174 2.363632 4.154731 4.702961 21 C 6.040564 3.856041 6.158691 4.231707 1.348268 22 C 1.725391 6.027018 10.194607 5.194038 5.924085 23 C 7.528859 3.603118 1.347553 5.014655 5.039109 24 C 4.000197 7.646394 11.182892 5.224073 6.605674 25 C 7.162702 5.425776 6.705351 4.054382 2.100070 26 C 4.728703 8.740633 12.489944 6.598472 7.743387 27 C 4.998051 8.070850 11.126800 4.928346 6.659511 28 C 6.106148 10.014911 13.596714 7.515897 8.748708 29 C 6.318721 9.434228 12.351125 6.095731 7.802157 30 C 6.797913 10.334831 13.541412 7.306776 8.782127 31 C 8.226167 11.726339 14.804121 8.530534 10.013182 32 H 2.780782 2.352224 6.087482 3.314702 4.138835 33 H 3.350461 3.896375 7.469783 2.607371 2.077672 34 H 3.479462 2.311177 6.368324 3.366585 2.063554 35 H 4.396222 4.979729 6.979678 2.541909 5.225057 36 H 4.792326 3.943059 5.489157 3.114773 5.218837 37 H 3.806784 4.630920 7.103004 3.860182 5.974644 38 H 5.275887 4.630047 6.437189 0.978188 2.461840 39 H 6.521052 4.506346 4.508705 2.340304 3.892219 40 H 6.955916 2.578513 2.616234 5.859184 5.253029 41 H 8.400655 5.207738 2.603256 4.775081 5.498036 42 H 5.943968 3.478743 6.169863 4.903679 2.136870 43 H 2.457838 6.839653 11.153909 6.241639 6.757474 44 H 8.097739 6.430453 7.215330 4.652952 3.141590 45 H 4.459059 8.717654 12.725491 7.101236 8.005174 46 H 4.926994 7.452062 10.206564 3.993386 5.997206 47 H 6.805318 10.872728 14.588872 8.556749 9.658911 48 H 7.141045 9.908947 12.471314 6.240391 8.093121 6 7 8 9 10 6 N 0.000000 7 N 5.093362 0.000000 8 N 6.961276 2.263430 0.000000 9 N 7.633926 10.644808 12.617777 0.000000 10 C 3.242038 3.009523 4.532769 10.401375 0.000000 11 C 2.504607 4.492280 5.983656 10.077993 1.572559 12 C 3.571851 2.446670 3.625782 10.414036 1.555449 13 C 4.693955 3.473947 4.461415 11.858937 1.542544 14 C 3.050851 5.430180 7.081139 10.145800 2.570420 15 C 1.298528 4.924560 6.528305 8.895755 2.577157 16 C 5.538640 4.360118 4.741680 12.954672 2.585401 17 C 5.533648 3.767671 4.793999 12.269078 2.560113 18 C 1.384438 6.013405 7.771528 6.883793 4.469130 19 C 6.874613 5.291100 5.305049 14.260793 3.879659 20 C 6.871226 4.800113 5.348648 13.630742 3.857903 21 C 6.052952 2.209463 1.326353 12.226012 3.630209 22 C 2.320391 6.532685 7.996873 7.796167 4.857343 23 C 7.427142 5.449772 5.566396 14.545535 4.347012 24 C 2.462361 6.702097 8.591075 5.409597 5.570909 25 C 6.402870 1.327299 1.358542 11.665143 4.163665 26 C 3.755959 7.889312 9.665494 4.843304 6.867328 27 C 2.839723 6.477655 8.548991 4.846438 5.619631 28 C 4.892894 8.731923 10.572948 3.518269 7.962901 29 C 4.227792 7.475748 9.559205 3.521006 6.911433 30 C 5.089828 8.553748 10.531044 2.596287 7.989978 31 C 6.487992 9.676736 11.656653 1.164045 9.307637 32 H 3.334783 5.009657 6.145334 10.967498 2.150506 33 H 2.939462 2.744545 4.173124 9.430279 2.165870 34 H 4.053812 3.318429 3.932306 11.099491 2.198721 35 H 2.827506 5.331403 7.221637 9.366011 2.846996 36 H 4.087648 5.565473 7.049953 11.111793 2.785647 37 H 3.283324 6.432168 8.038529 10.196025 3.518494 38 H 3.792956 1.953132 4.091555 9.708488 1.947473 39 H 5.314223 3.612315 5.022674 11.577109 2.721322 40 H 7.601118 6.122925 5.856528 15.094018 4.741049 41 H 7.618293 5.376951 5.937513 14.051460 4.728159 42 H 6.404665 3.239131 2.152975 12.838560 4.034786 43 H 3.363282 7.399674 8.747638 7.765956 5.879758 44 H 7.109872 2.106051 2.153194 11.817585 5.001092 45 H 4.118596 8.317459 9.937679 5.643625 7.166234 46 H 2.458087 5.727109 7.885035 5.664826 4.831627 47 H 5.859224 9.685263 11.449066 3.498666 8.944578 48 H 4.855677 7.595156 9.739874 3.503626 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.562039 0.000000 13 C 2.541728 2.545765 0.000000 14 C 1.539813 3.928260 3.097046 0.000000 15 C 1.512092 2.925480 3.897506 2.497995 0.000000 16 C 3.175497 3.117969 1.398113 3.851648 4.508357 17 C 3.588285 3.660696 1.400467 3.654009 4.948566 18 C 3.693416 4.465091 5.945951 4.303539 2.231901 19 C 4.457303 4.424127 2.458015 4.873403 5.847981 20 C 4.763938 4.828138 2.447257 4.711444 6.200982 21 C 4.942481 2.548002 3.666475 6.172170 5.466787 22 C 3.934361 4.629061 6.237666 4.770360 2.452599 23 C 5.091880 5.111044 2.804538 5.211768 6.555230 24 C 4.958792 5.571230 7.078778 5.360947 3.596310 25 C 5.687094 3.496610 4.292319 6.628113 6.184928 26 C 6.194672 6.721637 8.380687 6.636110 4.748849 27 C 5.236478 5.800802 7.085168 5.413537 4.132078 28 C 7.387088 7.841207 9.482747 7.715559 5.997635 29 C 6.601131 7.065027 8.355131 6.688575 5.520562 30 C 7.570020 7.999078 9.479600 7.746210 6.328629 31 C 8.947082 9.319050 10.779451 9.056202 7.742246 32 H 1.093530 2.836503 2.640864 2.156597 2.111225 33 H 2.804185 1.091914 3.479764 4.160928 2.588107 34 H 2.782483 1.089284 2.838661 4.261044 3.142829 35 H 2.173440 4.204571 3.569230 1.090482 2.758100 36 H 2.180760 4.267251 2.726925 1.092709 3.453459 37 H 2.171371 4.725018 4.036910 1.093340 2.723506 38 H 3.237264 2.423613 2.760231 3.798557 3.772862 39 H 3.777825 3.893775 2.133330 3.662865 4.980321 40 H 5.166033 5.106315 3.433381 5.648938 6.483597 41 H 5.647825 5.736370 3.432401 5.416741 7.061008 42 H 5.132096 2.887084 3.964489 6.448233 5.650670 43 H 4.968849 5.514831 7.241829 5.807278 3.512403 44 H 6.537348 4.480484 5.095319 7.347782 7.024045 45 H 6.383431 6.912553 8.653251 6.938495 4.881191 46 H 4.581296 5.191128 6.235879 4.658345 3.721373 47 H 8.327496 8.748971 10.468517 8.688392 6.895306 48 H 7.061073 7.484537 8.597999 7.019557 6.148552 16 17 18 19 20 16 C 0.000000 17 C 2.375488 0.000000 18 C 6.671758 6.867596 0.000000 19 C 1.387580 2.790763 8.033841 0.000000 20 C 2.761567 1.394698 8.202718 2.429840 0.000000 21 C 3.808551 4.352377 6.842104 4.576345 5.043864 22 C 6.694122 7.347956 1.374778 8.045210 8.610833 23 C 2.371683 2.392361 8.691248 1.389851 1.388818 24 C 7.944101 7.846424 1.474400 9.300308 9.217727 25 C 4.958416 4.416006 7.273132 5.643392 5.158390 26 C 9.163344 9.210301 2.517793 10.532381 10.577447 27 C 8.138603 7.622399 2.489712 9.448396 8.999780 28 C 10.358024 10.204368 3.790097 11.720915 11.585949 29 C 9.460143 8.791529 3.771905 10.753643 10.159795 30 C 10.499740 10.024985 4.287526 11.830080 11.404697 31 C 11.846286 11.243770 5.719752 13.162869 12.614753 32 H 2.750287 3.861099 4.322932 3.979377 4.828138 33 H 4.150019 4.513162 3.634219 5.486020 5.771165 34 H 2.901294 4.137430 4.800080 4.179929 5.132494 35 H 4.584500 3.871724 4.122646 5.608476 5.026226 36 H 3.394427 3.027868 5.370619 4.179651 3.874208 37 H 4.565464 4.654334 4.315268 5.529347 5.601845 38 H 4.049844 2.936270 4.961065 5.112609 4.260752 39 H 3.355593 1.083151 6.668661 3.873856 2.150970 40 H 2.155717 3.873682 8.678161 1.082975 3.415672 41 H 3.845292 2.168404 8.976799 3.404641 1.083821 42 H 3.730881 4.831832 7.115065 4.423870 5.400687 43 H 7.614993 8.389365 2.218627 8.954025 9.638177 44 H 5.849642 4.976657 7.979645 6.434047 5.629514 45 H 9.291210 9.604598 2.749606 10.660664 10.944324 46 H 7.373637 6.660736 2.676707 8.640297 8.028129 47 H 11.290916 11.235458 4.665111 12.661732 12.615207 48 H 9.794524 8.868619 4.638945 11.035162 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929764 0.000000 23 C 5.120117 8.891640 0.000000 24 C 7.810299 2.545999 9.846301 0.000000 25 C 2.096692 7.723388 5.706810 7.935944 0.000000 26 C 8.872935 3.039317 11.152807 1.406612 9.070566 27 C 7.935826 3.785855 9.804252 1.406245 7.700954 28 C 9.893187 4.425279 12.258450 2.431589 9.873707 29 C 9.059325 4.970671 11.040673 2.431477 8.627383 30 C 9.984928 5.236610 12.215816 2.813313 9.678440 31 C 11.202074 6.645216 13.488588 4.245554 10.741966 32 H 4.987962 4.229456 4.850200 5.704787 6.083472 33 H 3.210874 3.872903 6.151943 4.641738 3.882718 34 H 2.657362 4.650112 5.123000 6.050346 4.151565 35 H 6.445107 4.884919 5.766049 4.929771 6.573215 36 H 6.206587 5.795567 4.356423 6.425141 6.646540 37 H 7.052558 4.632705 5.965264 5.385354 7.644330 38 H 3.708776 5.720181 5.164453 5.634807 3.179752 39 H 4.731141 7.339322 3.378231 7.478831 4.353321 40 H 5.084589 8.537954 2.164787 10.008909 6.387030 41 H 5.827965 9.486661 2.146039 9.897249 5.628457 42 H 1.080820 6.995925 5.201405 8.200851 3.155554 43 H 7.676092 1.079833 9.863694 2.953076 8.537674 44 H 3.141177 8.543459 6.308982 8.500193 1.081067 45 H 9.052682 2.742643 11.397881 2.166786 9.477977 46 H 7.315896 4.049010 8.898786 2.149095 6.973417 47 H 10.756097 5.085460 13.249314 3.414274 10.796712 48 H 9.362013 5.911530 11.191063 3.414203 8.698243 26 27 28 29 30 26 C 0.000000 27 C 2.418597 0.000000 28 C 1.387677 2.793979 0.000000 29 C 2.793061 1.388753 2.429762 0.000000 30 C 2.418945 2.419410 1.406238 1.405047 0.000000 31 C 3.728115 3.729903 2.459693 2.460645 1.432243 32 H 6.831606 6.155686 8.100814 7.537643 8.417898 33 H 5.741696 4.921012 6.833225 6.157465 7.019961 34 H 7.093535 6.487393 8.304836 7.792086 8.621508 35 H 6.264097 4.729571 7.209037 5.918354 7.068176 36 H 7.717882 6.401768 8.781541 7.645571 8.757755 37 H 6.539963 5.594103 7.645445 6.850408 7.788656 38 H 6.971511 5.261705 7.816690 6.332320 7.545360 39 H 8.872078 7.075535 9.758558 8.152193 9.445259 40 H 11.181782 10.266387 12.419395 11.599107 12.619041 41 H 11.281735 9.550849 12.218647 10.634176 11.931132 42 H 9.195308 8.489813 10.296976 9.670356 10.520848 43 H 2.930487 4.329421 4.269479 5.332618 5.315802 44 H 9.632093 8.114233 10.321747 8.916029 9.999063 45 H 1.084703 3.408114 2.132920 3.877659 3.394837 46 H 3.396814 1.083336 3.877253 2.149568 3.404377 47 H 2.149322 3.878460 1.084490 3.412014 2.160582 48 H 3.877647 2.150146 3.412137 1.084593 2.159332 31 32 33 34 35 31 C 0.000000 32 H 9.821189 0.000000 33 H 8.335664 3.267856 0.000000 34 H 9.980938 2.630882 1.779271 0.000000 35 H 8.313667 3.063889 4.268523 4.764344 0.000000 36 H 10.041227 2.504000 4.731725 4.557644 1.775872 37 H 9.103569 2.482250 4.865498 4.903232 1.774229 38 H 8.709011 4.050829 2.606841 3.473713 3.496149 39 H 10.595198 4.319138 4.553426 4.596768 3.564097 40 H 13.978670 4.505743 6.160731 4.659129 6.478441 41 H 13.079091 5.806235 6.626755 6.132966 5.587022 42 H 11.784925 4.950568 3.595850 2.559315 6.877454 43 H 6.654033 5.163672 4.723159 5.440712 5.937680 44 H 10.963208 7.016902 4.778217 5.204049 7.174568 45 H 4.590675 6.866160 5.954378 7.122811 6.725396 46 H 4.607360 5.586110 4.427926 5.976968 3.877297 47 H 2.679974 8.979806 7.724549 9.147181 8.226623 48 H 2.681626 8.063862 6.640066 8.308040 6.136032 36 37 38 39 40 36 H 0.000000 37 H 1.772054 0.000000 38 H 4.005097 4.832689 0.000000 39 H 3.172416 4.719941 2.449378 0.000000 40 H 4.984266 6.175992 6.089021 4.956741 0.000000 41 H 4.539133 6.306084 4.810504 2.502664 4.303034 42 H 6.469125 7.228155 4.536296 5.387196 4.715037 43 H 6.827496 5.587830 6.720503 8.402361 9.378348 44 H 7.336508 8.394925 3.707282 4.751344 7.212416 45 H 8.025162 6.746091 7.505345 9.377728 11.220947 46 H 5.574836 4.986612 4.345152 6.057319 9.511408 47 H 9.765703 8.556870 8.848960 10.816245 13.322026 48 H 7.892963 7.266726 6.407750 8.122909 11.939110 41 42 43 44 45 41 H 0.000000 42 H 6.273667 0.000000 43 H 10.532992 7.670751 0.000000 44 H 5.915468 4.170968 9.359183 0.000000 45 H 11.718873 9.252370 2.269559 10.121876 0.000000 46 H 8.533188 7.934728 4.799241 7.362989 4.300790 47 H 13.269364 11.112536 4.719386 11.251110 2.456036 48 H 10.577366 10.063681 6.353648 8.866289 4.962220 46 47 48 46 H 0.000000 47 H 4.961741 0.000000 48 H 2.482015 4.307432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693466 0.0623332 0.0590550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1919468122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000028 0.000050 0.000051 Rot= 1.000000 -0.000023 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2538 2097. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1643 1444. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549778 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 0.000015863 -0.000004658 0.000031385 2 9 -0.000004738 0.000000729 -0.000001079 3 9 -0.000007091 -0.000000217 -0.000004198 4 8 -0.000023945 0.000012475 0.000002044 5 7 0.000006306 -0.000008726 -0.000010825 6 7 -0.000006943 0.000002230 -0.000014987 7 7 0.000001685 0.000000635 0.000021040 8 7 -0.000010155 0.000026283 0.000019676 9 7 0.000010559 0.000016376 -0.000021027 10 6 0.000008102 0.000009492 -0.000017728 11 6 0.000002700 -0.000011092 0.000017334 12 6 -0.000008187 -0.000002973 0.000007647 13 6 0.000001144 -0.000003799 0.000044926 14 6 -0.000002051 0.000009469 0.000014579 15 6 -0.000001960 0.000010780 -0.000041517 16 6 0.000015034 0.000007618 -0.000023314 17 6 -0.000004777 -0.000000168 -0.000007090 18 6 0.000018021 0.000007422 0.000008592 19 6 -0.000009939 -0.000001726 -0.000007296 20 6 0.000014823 0.000006461 -0.000010177 21 6 -0.000007204 -0.000010055 0.000005703 22 6 -0.000013391 -0.000008034 -0.000010585 23 6 0.000000503 -0.000006103 0.000020668 24 6 -0.000018378 -0.000000168 -0.000005351 25 6 0.000004747 -0.000014784 -0.000028571 26 6 -0.000010958 -0.000004952 0.000010255 27 6 0.000002155 -0.000012518 0.000019588 28 6 0.000031683 0.000008522 -0.000006711 29 6 -0.000001972 0.000009044 -0.000019529 30 6 -0.000009922 0.000005351 -0.000004305 31 6 -0.000005817 -0.000023741 0.000037030 32 1 -0.000003253 -0.000000740 -0.000009130 33 1 -0.000003096 0.000000652 -0.000000291 34 1 0.000010876 -0.000002533 -0.000000319 35 1 0.000002159 -0.000003540 -0.000007620 36 1 0.000000725 0.000000306 -0.000000734 37 1 0.000003274 0.000000603 -0.000001907 38 1 0.000011659 -0.000009298 0.000004784 39 1 -0.000006777 0.000000417 -0.000004695 40 1 0.000001831 -0.000000166 0.000000264 41 1 0.000001446 0.000001190 0.000000511 42 1 0.000004889 -0.000008912 -0.000003275 43 1 -0.000006474 -0.000005700 0.000000342 44 1 -0.000000346 0.000000887 0.000003440 45 1 0.000003672 0.000005665 -0.000008863 46 1 -0.000000686 0.000002682 -0.000002281 47 1 -0.000005459 0.000000046 -0.000003059 48 1 -0.000000336 -0.000000731 0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044926 RMS 0.000011823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035748 RMS 0.000006599 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= -7.46D-08 DEPred=-1.05D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 3.73D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00242 0.00403 0.00626 0.00695 Eigenvalues --- 0.00947 0.01043 0.01174 0.01445 0.01478 Eigenvalues --- 0.01585 0.01734 0.01740 0.01903 0.01997 Eigenvalues --- 0.02013 0.02046 0.02088 0.02090 0.02108 Eigenvalues --- 0.02119 0.02129 0.02131 0.02139 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02336 0.02419 0.02441 0.02583 Eigenvalues --- 0.02834 0.03521 0.03783 0.04805 0.04902 Eigenvalues --- 0.05300 0.05526 0.05621 0.05781 0.05820 Eigenvalues --- 0.06688 0.06956 0.08092 0.09395 0.12868 Eigenvalues --- 0.14733 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16021 0.16046 0.16096 0.16276 0.17017 Eigenvalues --- 0.17833 0.18999 0.19535 0.21921 0.22270 Eigenvalues --- 0.22578 0.23073 0.23288 0.23688 0.24105 Eigenvalues --- 0.24246 0.24668 0.24898 0.24939 0.25001 Eigenvalues --- 0.25005 0.25148 0.25367 0.25462 0.26107 Eigenvalues --- 0.26331 0.26946 0.27583 0.28510 0.29693 Eigenvalues --- 0.30768 0.31980 0.32161 0.33209 0.34420 Eigenvalues --- 0.34524 0.34583 0.34651 0.34810 0.35119 Eigenvalues --- 0.35283 0.35409 0.35435 0.35477 0.35530 Eigenvalues --- 0.35594 0.35630 0.35686 0.35881 0.36041 Eigenvalues --- 0.36077 0.40054 0.40677 0.41129 0.41776 Eigenvalues --- 0.42328 0.42427 0.43579 0.44776 0.45466 Eigenvalues --- 0.45866 0.46132 0.46691 0.46941 0.47024 Eigenvalues --- 0.47386 0.47593 0.48300 0.48834 0.51001 Eigenvalues --- 0.51518 0.52744 0.53669 0.54635 0.58956 Eigenvalues --- 0.61273 0.64732 1.25448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.05007830D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98917 0.21670 -0.15079 -0.06958 -0.00779 RFO-DIIS coefs: 0.00938 0.01305 0.00607 -0.00622 0.00000 Iteration 1 RMS(Cart)= 0.00050205 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34161 0.00003 -0.00002 0.00009 0.00007 3.34168 R2 3.26052 -0.00002 -0.00001 -0.00004 -0.00004 3.26047 R3 2.57557 -0.00000 -0.00001 0.00001 -0.00000 2.57556 R4 2.54651 0.00001 0.00001 -0.00001 0.00000 2.54651 R5 2.67176 -0.00001 0.00001 -0.00003 -0.00002 2.67174 R6 1.84851 -0.00001 0.00001 -0.00002 -0.00001 1.84850 R7 2.57443 -0.00001 0.00000 -0.00004 -0.00003 2.57440 R8 2.75436 -0.00001 0.00002 -0.00003 -0.00001 2.75435 R9 2.54786 0.00000 -0.00001 0.00002 0.00001 2.54787 R10 2.45386 0.00000 0.00002 -0.00001 0.00001 2.45387 R11 2.61621 0.00002 0.00001 0.00001 0.00003 2.61623 R12 2.50823 -0.00000 -0.00001 0.00000 -0.00000 2.50823 R13 2.50644 0.00002 0.00001 0.00001 0.00002 2.50646 R14 2.56727 0.00002 0.00001 0.00002 0.00003 2.56730 R15 2.19973 0.00002 0.00000 0.00001 0.00002 2.19974 R16 2.97171 0.00000 0.00001 -0.00001 0.00000 2.97171 R17 2.93937 -0.00001 0.00001 -0.00001 -0.00000 2.93937 R18 2.91499 -0.00000 0.00003 -0.00004 -0.00000 2.91498 R19 2.90982 -0.00001 0.00002 -0.00004 -0.00002 2.90980 R20 2.85744 -0.00001 0.00001 -0.00003 -0.00002 2.85742 R21 2.06647 -0.00000 -0.00002 0.00001 -0.00001 2.06646 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05845 -0.00000 -0.00001 -0.00001 -0.00002 2.05843 R24 2.64205 -0.00002 0.00002 -0.00005 -0.00003 2.64202 R25 2.64650 0.00001 0.00001 0.00002 0.00002 2.64652 R26 2.06071 0.00000 0.00000 0.00001 0.00001 2.06072 R27 2.06492 -0.00000 -0.00001 0.00000 -0.00001 2.06491 R28 2.06611 0.00000 -0.00001 0.00000 -0.00000 2.06611 R29 2.62215 0.00001 -0.00001 0.00001 0.00000 2.62215 R30 2.63560 -0.00001 0.00000 -0.00002 -0.00002 2.63558 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59795 0.00000 -0.00000 0.00000 0.00000 2.59795 R33 2.78621 -0.00001 0.00001 -0.00002 -0.00001 2.78620 R34 2.62644 -0.00001 0.00001 -0.00001 -0.00000 2.62644 R35 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R36 2.62448 0.00001 -0.00000 0.00002 0.00002 2.62450 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04245 -0.00000 -0.00001 -0.00001 -0.00001 2.04244 R39 2.04059 -0.00000 0.00000 -0.00001 -0.00001 2.04058 R40 2.65811 0.00001 0.00001 0.00001 0.00002 2.65813 R41 2.65742 -0.00001 0.00003 -0.00003 -0.00000 2.65741 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.62233 0.00002 -0.00001 0.00003 0.00002 2.62235 R44 2.04979 -0.00001 -0.00001 -0.00002 -0.00003 2.04976 R45 2.62436 0.00001 -0.00001 0.00001 -0.00000 2.62436 R46 2.04721 0.00000 -0.00001 0.00001 -0.00000 2.04721 R47 2.65740 -0.00001 0.00002 -0.00002 -0.00000 2.65740 R48 2.04939 -0.00001 0.00000 -0.00001 -0.00001 2.04938 R49 2.65515 0.00001 0.00001 0.00001 0.00001 2.65517 R50 2.04958 -0.00001 0.00000 -0.00002 -0.00001 2.04957 R51 2.70655 -0.00001 -0.00002 -0.00000 -0.00002 2.70652 A1 1.55627 -0.00000 0.00002 -0.00004 -0.00002 1.55625 A2 1.87817 0.00001 -0.00002 0.00002 -0.00000 1.87817 A3 2.10027 -0.00000 0.00003 -0.00001 0.00002 2.10029 A4 1.90585 0.00000 0.00001 -0.00002 -0.00001 1.90584 A5 2.27682 0.00000 -0.00004 0.00003 -0.00000 2.27682 A6 1.96428 -0.00001 -0.00001 -0.00003 -0.00003 1.96425 A7 1.79176 0.00001 -0.00000 0.00001 0.00001 1.79177 A8 1.79216 -0.00001 0.00000 -0.00004 -0.00004 1.79213 A9 1.87024 0.00000 -0.00003 0.00007 0.00004 1.87028 A10 1.90417 0.00000 0.00001 0.00005 0.00006 1.90423 A11 1.93147 -0.00001 0.00003 -0.00006 -0.00004 1.93143 A12 1.91954 -0.00001 -0.00002 -0.00004 -0.00006 1.91948 A13 1.90863 0.00001 0.00004 -0.00004 0.00000 1.90863 A14 1.92893 -0.00000 -0.00002 0.00002 -0.00000 1.92892 A15 1.94342 0.00001 0.00002 0.00002 0.00004 1.94345 A16 1.97775 -0.00000 0.00000 -0.00002 -0.00002 1.97773 A17 1.85245 -0.00000 -0.00001 -0.00003 -0.00003 1.85242 A18 1.91755 -0.00000 0.00000 -0.00002 -0.00001 1.91753 A19 1.89854 -0.00000 -0.00001 -0.00002 -0.00002 1.89852 A20 1.87008 0.00001 -0.00002 0.00007 0.00005 1.87014 A21 1.95487 -0.00002 0.00001 -0.00005 -0.00004 1.95483 A22 1.89038 0.00000 0.00002 -0.00000 0.00002 1.89039 A23 1.87373 0.00001 -0.00005 0.00008 0.00003 1.87376 A24 1.89414 0.00001 0.00005 -0.00002 0.00002 1.89416 A25 1.94175 0.00000 -0.00002 0.00002 -0.00000 1.94175 A26 1.90798 -0.00001 -0.00001 -0.00002 -0.00003 1.90795 A27 2.14702 0.00002 -0.00001 0.00007 0.00006 2.14708 A28 2.10866 -0.00002 0.00001 -0.00006 -0.00004 2.10861 A29 2.02749 -0.00001 -0.00001 -0.00002 -0.00002 2.02747 A30 1.92464 0.00001 0.00003 0.00003 0.00006 1.92470 A31 1.93246 -0.00000 -0.00000 -0.00001 -0.00001 1.93244 A32 1.91886 -0.00000 -0.00001 -0.00001 -0.00002 1.91884 A33 1.90005 -0.00000 -0.00001 0.00000 -0.00000 1.90004 A34 1.89666 -0.00000 -0.00000 -0.00002 -0.00002 1.89664 A35 1.89042 0.00000 -0.00001 0.00001 -0.00000 1.89042 A36 1.97864 0.00000 -0.00001 0.00002 0.00002 1.97866 A37 2.10736 -0.00002 0.00000 -0.00005 -0.00005 2.10731 A38 2.19667 0.00001 0.00000 0.00003 0.00003 2.19670 A39 2.08106 0.00000 0.00001 -0.00001 0.00001 2.08107 A40 2.04037 -0.00001 -0.00001 -0.00001 -0.00002 2.04035 A41 2.16175 0.00001 -0.00000 0.00002 0.00002 2.16176 A42 2.13307 0.00000 0.00001 0.00001 0.00001 2.13309 A43 2.05661 0.00001 0.00002 0.00001 0.00003 2.05664 A44 2.09348 -0.00001 -0.00002 -0.00002 -0.00004 2.09344 A45 1.99810 0.00000 0.00001 -0.00000 0.00000 1.99811 A46 2.07512 -0.00000 0.00003 -0.00003 -0.00000 2.07512 A47 2.20995 0.00000 -0.00004 0.00003 -0.00000 2.20995 A48 2.04691 0.00000 -0.00000 0.00001 0.00000 2.04692 A49 2.11223 -0.00000 0.00000 -0.00001 -0.00000 2.11223 A50 2.12404 0.00000 -0.00000 0.00000 -0.00000 2.12404 A51 2.06848 -0.00000 -0.00001 0.00001 -0.00000 2.06848 A52 2.12155 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00001 -0.00001 0.00001 2.09316 A54 1.93040 0.00000 -0.00001 0.00003 0.00002 1.93042 A55 2.14384 -0.00001 0.00000 -0.00007 -0.00006 2.14378 A56 2.20893 0.00001 0.00001 0.00003 0.00004 2.20897 A57 1.92745 0.00001 -0.00001 0.00004 0.00003 1.92748 A58 2.10522 -0.00001 -0.00000 -0.00006 -0.00006 2.10516 A59 2.25051 0.00000 0.00001 0.00001 0.00002 2.25053 A60 2.06920 0.00001 -0.00001 0.00002 0.00002 2.06922 A61 2.08533 -0.00000 -0.00001 0.00000 -0.00000 2.08533 A62 2.12865 -0.00000 0.00001 -0.00002 -0.00001 2.12864 A63 2.12614 0.00001 -0.00003 0.00005 0.00002 2.12616 A64 2.08715 -0.00000 0.00003 -0.00003 -0.00001 2.08714 A65 2.06990 -0.00001 0.00001 -0.00002 -0.00001 2.06989 A66 2.00457 -0.00000 -0.00000 0.00001 0.00001 2.00458 A67 2.12285 0.00000 -0.00001 0.00000 -0.00001 2.12284 A68 2.15576 -0.00000 0.00001 -0.00001 -0.00000 2.15575 A69 2.11119 0.00000 -0.00000 0.00001 0.00001 2.11120 A70 2.09973 0.00000 0.00001 0.00001 0.00002 2.09975 A71 2.07225 -0.00001 -0.00001 -0.00002 -0.00003 2.07222 A72 2.11013 0.00001 0.00000 0.00002 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0.00005 0.00001 0.00279 D79 0.00189 0.00000 -0.00002 0.00003 0.00001 0.00189 D80 -3.13952 0.00000 -0.00001 0.00002 0.00001 -3.13951 D81 -0.00094 0.00000 0.00001 -0.00002 -0.00001 -0.00095 D82 -3.14159 0.00000 0.00002 -0.00002 -0.00000 -3.14159 D83 3.13254 -0.00000 -0.00001 -0.00000 -0.00001 3.13253 D84 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D85 0.00105 -0.00000 0.00003 -0.00011 -0.00009 0.00096 D86 -3.13597 -0.00000 -0.00002 -0.00011 -0.00013 -3.13610 D87 3.13825 -0.00000 0.00002 -0.00001 0.00000 3.13825 D88 0.00124 -0.00000 -0.00004 -0.00001 -0.00004 0.00119 D89 -3.05408 -0.00000 -0.00030 -0.00031 -0.00061 -3.05470 D90 0.08842 -0.00000 -0.00030 -0.00035 -0.00065 0.08777 D91 0.09207 -0.00001 -0.00029 -0.00041 -0.00070 0.09137 D92 -3.04861 -0.00001 -0.00029 -0.00045 -0.00074 -3.04935 D93 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 0.00184 -0.00000 -0.00000 0.00001 0.00000 0.00184 D95 -0.00013 -0.00000 -0.00001 0.00000 -0.00001 -0.00014 D96 -3.13994 -0.00000 -0.00002 0.00001 -0.00000 -3.13994 D97 3.14110 -0.00000 0.00001 0.00000 0.00001 3.14111 D98 -0.00229 0.00000 0.00001 -0.00001 0.00000 -0.00229 D99 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D100 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13837 D101 -3.13661 -0.00000 -0.00003 -0.00003 -0.00006 -3.13666 D102 0.01180 -0.00000 -0.00005 -0.00006 -0.00012 0.01169 D103 0.00408 -0.00000 -0.00002 0.00000 -0.00002 0.00406 D104 -3.13069 -0.00000 -0.00005 -0.00003 -0.00008 -3.13078 D105 3.13739 0.00000 0.00002 0.00003 0.00005 3.13744 D106 -0.00220 0.00000 0.00002 0.00004 0.00006 -0.00213 D107 -0.00332 0.00000 0.00002 -0.00001 0.00002 -0.00330 D108 3.14028 0.00000 0.00002 0.00000 0.00003 3.14031 D109 -0.00210 -0.00000 0.00001 -0.00001 0.00000 -0.00210 D110 -3.14045 -0.00000 -0.00000 -0.00000 -0.00001 -3.14046 D111 3.13278 0.00000 0.00004 0.00002 0.00006 3.13284 D112 -0.00557 0.00000 0.00002 0.00003 0.00005 -0.00552 D113 0.00059 0.00000 -0.00001 0.00002 0.00001 0.00060 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00001 -3.13995 D115 3.14015 0.00000 -0.00001 0.00001 -0.00000 3.14015 D116 -0.00038 -0.00000 -0.00000 -0.00002 -0.00002 -0.00041 D117 -0.00070 0.00000 0.00000 0.00002 0.00002 -0.00068 D118 -3.14114 0.00000 -0.00001 0.00004 0.00003 -3.14111 D119 3.13766 0.00000 0.00002 0.00001 0.00003 3.13769 D120 -0.00277 0.00000 0.00001 0.00003 0.00004 -0.00274 D121 0.00146 -0.00000 -0.00000 -0.00003 -0.00003 0.00143 D122 -3.14130 -0.00000 0.00001 -0.00005 -0.00004 -3.14134 D123 -3.14119 -0.00000 -0.00001 -0.00000 -0.00001 -3.14120 D124 -0.00076 -0.00000 0.00000 -0.00002 -0.00002 -0.00078 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002825 0.000006 NO RMS Displacement 0.000502 0.000004 NO Predicted change in Energy=-4.869896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754184 -1.795291 2.574515 2 9 0 -3.572706 -1.097690 1.758990 3 9 0 -7.054683 -1.118031 -1.393442 4 8 0 -0.881538 0.252369 -1.295795 5 7 0 -2.102445 2.062211 0.694968 6 7 0 1.546600 -1.029422 0.246349 7 7 0 -1.785206 2.763845 -0.428849 8 7 0 -3.431877 3.813769 0.715415 9 7 0 8.648296 1.036112 -1.644146 10 6 0 -1.568307 -0.225388 -0.156059 11 6 0 -0.895368 -1.586078 0.254579 12 6 0 -1.422652 0.808711 0.996693 13 6 0 -3.056838 -0.468322 -0.479624 14 6 0 -0.814482 -2.554464 -0.939855 15 6 0 0.474869 -1.414215 0.870461 16 6 0 -3.985607 -0.888999 0.476985 17 6 0 -3.548894 -0.280316 -1.777268 18 6 0 2.658915 -1.000182 1.070125 19 6 0 -5.327490 -1.114287 0.204999 20 6 0 -4.888231 -0.493392 -2.102740 21 6 0 -3.085767 2.705295 1.356301 22 6 0 2.416867 -1.383267 2.368074 23 6 0 -5.756372 -0.906917 -1.100658 24 6 0 3.952269 -0.572665 0.505940 25 6 0 -2.613244 3.799439 -0.368703 26 6 0 5.140447 -0.617722 1.257469 27 6 0 4.011053 -0.104224 -0.818683 28 6 0 6.347277 -0.205413 0.710437 29 6 0 5.213741 0.309942 -1.376037 30 6 0 6.393611 0.263496 -0.614508 31 6 0 7.637270 0.689402 -1.183016 32 1 0 -1.540467 -2.025156 1.020641 33 1 0 -0.361183 1.020199 1.141021 34 1 0 -1.843447 0.426251 1.925767 35 1 0 -0.159043 -2.149057 -1.711352 36 1 0 -1.805031 -2.721599 -1.369835 37 1 0 -0.415131 -3.518096 -0.612258 38 1 0 -1.054421 1.212695 -1.364539 39 1 0 -2.849946 0.034292 -2.542583 40 1 0 -6.007886 -1.438244 0.982784 41 1 0 -5.257575 -0.344589 -3.110765 42 1 0 -3.505082 2.339692 2.282944 43 1 0 3.105152 -1.441976 3.198043 44 1 0 -2.618662 4.566011 -1.130961 45 1 0 5.128750 -0.983606 2.278518 46 1 0 3.098055 -0.069317 -1.400774 47 1 0 7.256941 -0.245838 1.299489 48 1 0 5.246879 0.670846 -2.398279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457993 0.000000 3 F 8.785315 4.697063 0.000000 4 O 4.674162 4.289144 6.324179 0.000000 5 N 5.154934 3.644007 6.245002 2.954535 0.000000 6 N 2.575817 5.338542 8.756645 3.149135 4.803643 7 N 6.021164 4.784689 6.615647 2.806371 1.362313 8 N 7.241610 5.023078 6.472608 4.820038 2.199037 9 N 9.387808 12.864188 15.852026 9.568351 11.050012 10 C 3.913386 2.906190 5.694581 1.413825 2.498532 11 C 2.854276 3.109648 6.393137 2.404940 3.867944 12 C 3.742855 2.972910 6.414426 2.420294 1.457539 13 C 5.060879 2.381936 4.152101 2.432583 2.948581 14 C 3.922735 4.124773 6.419438 2.830106 5.064107 15 C 1.768342 4.156024 7.868108 3.051230 4.331153 16 C 5.261807 1.362929 3.601414 3.752427 3.507628 17 C 6.304732 3.629571 3.624865 2.762310 3.700216 18 C 2.554092 6.270338 10.021827 4.438611 5.673583 19 C 6.562403 2.344020 2.353343 4.887394 4.553144 20 C 7.443688 4.124166 2.363640 4.154625 4.703071 21 C 6.040243 3.855122 6.158832 4.231913 1.348273 22 C 1.725368 6.027231 10.194587 5.194104 5.924085 23 C 7.528841 3.603107 1.347554 5.014582 5.038966 24 C 4.000195 7.646636 11.182937 5.224234 6.605897 25 C 7.162618 5.424898 6.705071 4.054628 2.100065 26 C 4.728697 8.740762 12.489949 6.598524 7.743251 27 C 4.998069 8.071231 11.126934 4.928716 6.660288 28 C 6.106159 10.015072 13.596753 7.516002 8.748723 29 C 6.318743 9.434589 12.351260 6.096079 7.802954 30 C 6.797912 10.335076 13.541491 7.306988 8.782544 31 C 8.226154 11.726580 14.804208 8.530757 10.013665 32 H 2.780789 2.352731 6.087466 3.314692 4.138653 33 H 3.350512 3.896309 7.469837 2.607375 2.077678 34 H 3.479052 2.310962 6.368589 3.366595 2.063568 35 H 4.396338 4.980135 6.979536 2.541955 5.225128 36 H 4.792236 3.943513 5.489155 3.114933 5.218880 37 H 3.806688 4.631572 7.103113 3.860203 5.974588 38 H 5.275905 4.629911 6.437100 0.978183 2.462032 39 H 6.520876 4.506362 4.508679 2.340229 3.892679 40 H 6.956054 2.578484 2.616250 5.859142 5.252475 41 H 8.400487 5.207730 2.603268 4.774953 5.498284 42 H 5.943437 3.477744 6.170197 4.903802 2.136833 43 H 2.457777 6.839824 11.153875 6.241721 6.757499 44 H 8.097704 6.429583 7.214950 4.653201 3.141578 45 H 4.459066 8.717698 12.725462 7.101191 8.004675 46 H 4.927031 7.452564 10.206759 3.993953 5.998396 47 H 6.805317 10.872812 14.588871 8.556784 9.658708 48 H 7.141065 9.909374 12.471496 6.240841 8.094235 6 7 8 9 10 6 N 0.000000 7 N 5.093691 0.000000 8 N 6.961447 2.263451 0.000000 9 N 7.633773 10.645185 12.617983 0.000000 10 C 3.242074 3.009480 4.532896 10.401190 0.000000 11 C 2.504623 4.492294 5.983694 10.077825 1.572561 12 C 3.571863 2.446664 3.625807 10.413920 1.555446 13 C 4.693987 3.473691 4.461511 11.858735 1.542543 14 C 3.050826 5.430270 7.081318 10.145562 2.570444 15 C 1.298533 4.924665 6.528287 8.895632 2.577134 16 C 5.538792 4.359538 4.741255 12.954565 2.585433 17 C 5.533556 3.767724 4.794653 12.268747 2.560090 18 C 1.384451 6.013737 7.771595 6.883782 4.469142 19 C 6.874738 5.290506 5.304678 14.260651 3.879686 20 C 6.871142 4.800027 5.349262 13.630380 3.857887 21 C 6.053009 2.209446 1.326364 12.226082 3.630265 22 C 2.320407 6.532896 7.996766 7.796283 4.857318 23 C 7.427169 5.449402 5.566532 14.545282 4.347027 24 C 2.462369 6.702592 8.591292 5.409593 5.570961 25 C 6.403162 1.327298 1.358558 11.665548 4.163693 26 C 3.756008 7.889444 9.665230 4.843505 6.867267 27 C 2.839686 6.478765 8.549932 4.846213 5.619876 28 C 4.892940 8.732224 10.572875 3.518543 7.962893 29 C 4.227760 7.476901 9.560213 3.520707 6.911663 30 C 5.089817 8.554488 10.531541 2.596285 7.990076 31 C 6.487967 9.677558 11.657261 1.164054 9.307746 32 H 3.334816 5.009535 6.145213 10.967377 2.150480 33 H 2.939561 2.744564 4.173048 9.430171 2.165883 34 H 4.053621 3.318427 3.932346 11.099229 2.198712 35 H 2.827613 5.331587 7.221907 9.365844 2.847010 36 H 4.087658 5.565603 7.050243 11.111602 2.785742 37 H 3.283153 6.432226 8.038639 10.195652 3.518503 38 H 3.793068 1.953363 4.091955 9.708351 1.947456 39 H 5.314061 3.612755 5.023708 11.576718 2.721311 40 H 7.601298 6.122197 5.855848 15.093935 4.741081 41 H 7.618136 5.377023 5.938415 14.050998 4.728128 42 H 6.404541 3.239090 2.153000 12.838456 4.034783 43 H 3.363299 7.399924 8.747517 7.766219 5.879737 44 H 7.110223 2.106043 2.153205 11.818117 5.001119 45 H 4.118690 8.317211 9.936922 5.643914 7.166075 46 H 2.458014 5.728671 7.886484 5.664484 4.832039 47 H 5.859275 9.685337 11.448684 3.499179 8.944497 48 H 4.855619 7.596678 9.741348 3.503109 7.230321 11 12 13 14 15 11 C 0.000000 12 C 2.561986 0.000000 13 C 2.541729 2.545760 0.000000 14 C 1.539801 3.928235 3.097088 0.000000 15 C 1.512083 2.925393 3.897486 2.497966 0.000000 16 C 3.175683 3.117861 1.398099 3.851913 4.508494 17 C 3.588122 3.660840 1.400480 3.653767 4.948420 18 C 3.693415 4.465050 5.945959 4.303521 2.231893 19 C 4.457438 4.424078 2.458015 4.873606 5.848091 20 C 4.763809 4.828271 2.447270 4.711236 6.200861 21 C 4.942420 2.547999 3.666512 6.172206 5.466675 22 C 3.934322 4.628969 6.237624 4.770295 2.452582 23 C 5.091885 5.111105 2.804556 5.211770 6.555229 24 C 4.958808 5.571249 7.078829 5.360949 3.596303 25 C 5.687123 3.496608 4.292186 6.628260 6.184994 26 C 6.194720 6.721382 8.380650 6.636293 4.748873 27 C 5.236482 5.801223 7.085380 5.413330 4.132055 28 C 7.387147 7.841057 9.482760 7.715717 5.997664 29 C 6.601137 7.065431 8.355341 6.688389 5.520541 30 C 7.570036 7.999200 9.479702 7.746184 6.328614 31 C 8.947089 9.319203 10.779566 9.056154 7.742220 32 H 1.093524 2.836416 2.640816 2.156563 2.111252 33 H 2.804249 1.091913 3.479762 4.160978 2.588158 34 H 2.782299 1.089276 2.838747 4.260894 3.142543 35 H 2.173478 4.204594 3.569207 1.090488 2.758187 36 H 2.180738 4.267289 2.727040 1.092705 3.453422 37 H 2.171343 4.724943 4.036995 1.093339 2.723393 38 H 3.237279 2.423678 2.760175 3.798607 3.772879 39 H 3.777578 3.894018 2.133360 3.662446 4.980104 40 H 5.166235 5.106210 3.433376 5.649242 6.483773 41 H 5.647627 5.736545 3.432412 5.416407 7.060819 42 H 5.131914 2.887016 3.964550 6.448141 5.650393 43 H 4.968793 5.514757 7.241779 5.807182 3.512378 44 H 6.537405 4.480475 5.095170 7.347976 7.024154 45 H 6.383517 6.912043 8.653133 6.938842 4.881256 46 H 4.581286 5.191876 6.236219 4.657934 3.721339 47 H 8.327557 8.748662 10.468466 8.688630 6.895337 48 H 7.061059 7.485151 8.598294 7.019240 6.148513 16 17 18 19 20 16 C 0.000000 17 C 2.375473 0.000000 18 C 6.671870 6.867513 0.000000 19 C 1.387581 2.790752 8.033936 0.000000 20 C 2.761561 1.394689 8.202641 2.429840 0.000000 21 C 3.808131 4.352886 6.842063 4.576028 5.044348 22 C 6.694190 7.347834 1.374778 8.045266 8.610720 23 C 2.371685 2.392361 8.691263 1.389850 1.388828 24 C 7.944230 7.846398 1.474395 9.300422 9.217697 25 C 4.957824 4.416321 7.273393 5.642780 5.158570 26 C 9.163384 9.210218 2.517811 10.532425 10.577374 27 C 8.138869 7.622512 2.489702 9.448626 8.999861 28 C 10.358101 10.204336 3.790125 11.720994 11.585919 29 C 9.460399 8.791653 3.771905 10.753867 10.159885 30 C 10.499894 10.025026 4.287520 11.830220 11.404722 31 C 11.846444 11.243832 5.719735 13.163012 12.614796 32 H 2.750476 3.860899 4.322942 3.979509 4.827974 33 H 4.149991 4.513231 3.634276 5.486016 5.771231 34 H 2.901327 4.137663 4.799802 4.180054 5.132769 35 H 4.584665 3.871385 4.122792 5.608564 5.025896 36 H 3.394713 3.027692 5.370614 4.179865 3.874038 37 H 4.565840 4.654131 4.315097 5.529691 5.601696 38 H 4.049714 2.936294 4.961177 5.112476 4.260724 39 H 3.355590 1.083150 6.668534 3.873844 2.150934 40 H 2.155717 3.873671 8.678305 1.082976 3.415674 41 H 3.845287 2.168394 8.976661 3.404646 1.083822 42 H 3.730528 4.832358 7.114812 4.423686 5.401268 43 H 7.615038 8.389249 2.218636 8.954058 9.638064 44 H 5.849031 4.976940 7.979982 6.433376 5.629640 45 H 9.291177 9.604453 2.749650 10.660653 10.944206 46 H 7.374017 6.660946 2.676695 8.640618 8.028284 47 H 11.290928 11.235377 4.665135 12.661754 12.615135 48 H 9.794848 8.868821 4.638935 11.035445 10.206040 21 22 23 24 25 21 C 0.000000 22 C 6.929574 0.000000 23 C 5.120240 8.891617 0.000000 24 C 7.810383 2.545993 9.846350 0.000000 25 C 2.096681 7.723497 5.706557 7.936388 0.000000 26 C 8.872587 3.039308 11.152805 1.406624 9.070582 27 C 7.936549 3.785869 9.804408 1.406243 7.702102 28 C 9.893011 4.425293 12.258486 2.431615 9.873921 29 C 9.060089 4.970697 11.040831 2.431490 8.628615 30 C 9.985243 5.236614 12.215904 2.813311 9.679192 31 C 11.202476 6.645210 13.488687 4.245541 10.742833 32 H 4.987764 4.229431 4.850178 5.704805 6.083340 33 H 3.210802 3.872967 6.151989 4.641812 3.882681 34 H 2.657385 4.649759 5.123238 6.050129 4.151576 35 H 6.445226 4.885025 5.765931 4.929938 6.573462 36 H 6.206713 5.795474 4.356446 6.425182 6.646759 37 H 7.052526 4.632503 5.965371 5.385176 7.644432 38 H 3.709069 5.720250 5.164372 5.634994 3.180072 39 H 4.731931 7.339165 3.378215 7.478772 4.354091 40 H 5.084016 8.538063 2.164786 10.009062 6.386191 41 H 5.828656 9.486495 2.146052 9.897161 5.628886 42 H 1.080814 6.995509 5.201686 8.200711 3.155546 43 H 7.675894 1.079830 9.863657 2.953088 8.537808 44 H 3.141166 8.543636 6.308651 8.500740 1.081064 45 H 9.051892 2.742637 11.397833 2.166798 9.477540 46 H 7.317075 4.049037 8.899018 2.149093 6.975054 47 H 10.755650 5.085463 13.249304 3.414292 10.796651 48 H 9.363164 5.911554 11.191278 3.414209 8.699931 26 27 28 29 30 26 C 0.000000 27 C 2.418599 0.000000 28 C 1.387689 2.793992 0.000000 29 C 2.793078 1.388753 2.429788 0.000000 30 C 2.418938 2.419399 1.406237 1.405055 0.000000 31 C 3.728092 3.729884 2.459664 2.460639 1.432231 32 H 6.831659 6.155686 8.100876 7.537644 8.417912 33 H 5.741453 4.921506 6.833078 6.157907 7.020095 34 H 7.093044 6.487571 8.304455 7.792261 8.621404 35 H 6.264461 4.729471 7.209370 5.918270 7.068293 36 H 7.718076 6.401660 8.781734 7.645485 8.757800 37 H 6.540068 5.593589 7.645492 6.849922 7.788416 38 H 6.971495 5.262249 7.816757 6.332847 7.545642 39 H 8.871973 7.075615 9.758509 8.152291 9.445283 40 H 11.181862 10.266647 12.419505 11.599358 12.619208 41 H 11.281619 9.550857 12.218573 10.634197 11.931103 42 H 9.194731 8.490295 10.296568 9.670879 10.520929 43 H 2.930469 4.329472 4.269501 5.332689 5.315839 44 H 9.632210 8.115525 10.322078 8.917439 9.999972 45 H 1.084689 3.408111 2.132901 3.877662 3.394810 46 H 3.396818 1.083335 3.877264 2.149553 3.404361 47 H 2.149328 3.878466 1.084484 3.412037 2.160588 48 H 3.877657 2.150144 3.412158 1.084586 2.159344 31 32 33 34 35 31 C 0.000000 32 H 9.821191 0.000000 33 H 8.335816 3.267934 0.000000 34 H 9.980871 2.630674 1.779243 0.000000 35 H 8.313753 3.063898 4.268616 4.764248 0.000000 36 H 10.041260 2.503878 4.731823 4.557568 1.775871 37 H 9.103295 2.482259 4.865493 4.903012 1.774221 38 H 8.709322 4.050803 2.606812 3.473784 3.496192 39 H 10.595249 4.318869 4.553559 4.597045 3.563554 40 H 13.978837 4.505966 6.160701 4.659197 6.478626 41 H 13.079082 5.806006 6.626838 6.133279 5.586545 42 H 11.785090 4.950255 3.595713 2.559271 6.877445 43 H 6.654063 5.163619 4.723254 5.440367 5.937769 44 H 10.964258 7.016793 4.778169 5.204053 7.174867 45 H 4.590627 6.866261 5.953864 7.122054 6.725927 46 H 4.607337 5.586094 4.428781 5.977450 3.876914 47 H 2.679955 8.979873 7.724233 9.146638 8.227042 48 H 2.681637 8.063840 6.640712 8.308425 6.135773 36 37 38 39 40 36 H 0.000000 37 H 1.772048 0.000000 38 H 4.005261 4.832702 0.000000 39 H 3.172084 4.719528 2.449557 0.000000 40 H 4.984557 6.176476 6.088861 4.956729 0.000000 41 H 4.538840 6.305787 4.810503 2.502610 4.303044 42 H 6.469129 7.227979 4.536518 5.387930 4.714578 43 H 6.827360 5.587581 6.720602 8.402223 9.378425 44 H 7.336778 8.395082 3.707578 4.752120 7.211508 45 H 8.025486 6.746469 7.505146 9.377565 11.220976 46 H 5.574568 4.985811 4.346024 6.057489 9.511755 47 H 9.765963 8.557052 8.848904 10.816153 13.322079 48 H 7.892770 7.266049 6.408479 8.123091 11.939413 41 42 43 44 45 41 H 0.000000 42 H 6.274448 0.000000 43 H 10.532830 7.670308 0.000000 44 H 5.915867 4.170970 9.359394 0.000000 45 H 11.718722 9.251345 2.269488 10.121522 0.000000 46 H 8.533252 7.935649 4.799309 7.364776 4.300796 47 H 13.269257 11.111853 4.719386 11.251156 2.456012 48 H 10.577443 10.064578 6.353725 8.868210 4.962217 46 47 48 46 H 0.000000 47 H 4.961745 0.000000 48 H 2.481996 4.307452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693472 0.0623303 0.0590556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1859658556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000042 0.000056 -0.000008 Rot= 1.000000 -0.000014 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2539 2098. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1350 329. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549781 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008521 -0.000003505 0.000012978 2 9 -0.000000148 -0.000002300 0.000001061 3 9 -0.000005697 0.000000057 -0.000002528 4 8 -0.000012051 0.000016485 0.000005909 5 7 -0.000001388 0.000003004 0.000001935 6 7 -0.000013392 0.000002932 0.000004385 7 7 0.000003841 -0.000000002 0.000006856 8 7 -0.000009365 -0.000003577 0.000003198 9 7 0.000009992 -0.000012544 0.000005339 10 6 -0.000001096 0.000001304 -0.000005498 11 6 0.000005116 -0.000001006 0.000001875 12 6 -0.000009017 -0.000000643 -0.000007211 13 6 0.000000043 -0.000004142 0.000024873 14 6 -0.000002156 0.000004751 0.000008821 15 6 0.000000885 0.000002904 -0.000029319 16 6 0.000012780 0.000004161 -0.000016270 17 6 -0.000003014 0.000000759 -0.000005469 18 6 0.000018458 0.000001333 0.000006087 19 6 -0.000014268 -0.000000947 -0.000011544 20 6 0.000005919 0.000002492 -0.000004753 21 6 0.000001317 -0.000004371 0.000012001 22 6 -0.000007603 -0.000002582 -0.000007861 23 6 0.000004682 -0.000004528 0.000016308 24 6 -0.000006821 -0.000003495 -0.000003249 25 6 0.000013119 -0.000002745 -0.000014992 26 6 -0.000008111 0.000002480 -0.000000155 27 6 0.000002179 -0.000006689 0.000016002 28 6 0.000004315 0.000002097 -0.000010864 29 6 0.000003808 0.000003660 -0.000009211 30 6 0.000007608 -0.000015091 0.000017051 31 6 -0.000015519 0.000031135 -0.000015577 32 1 -0.000003591 -0.000002569 -0.000000604 33 1 -0.000001038 0.000001698 -0.000003313 34 1 0.000006319 -0.000001008 0.000001512 35 1 0.000000713 -0.000001146 -0.000002408 36 1 -0.000001239 -0.000000214 -0.000002749 37 1 0.000002640 -0.000001382 -0.000002751 38 1 0.000006830 -0.000007802 0.000004877 39 1 -0.000003516 0.000001741 -0.000000869 40 1 0.000002347 -0.000000184 0.000000311 41 1 0.000001094 0.000000941 0.000001318 42 1 0.000001299 -0.000004314 0.000002868 43 1 -0.000001529 -0.000003274 -0.000000088 44 1 -0.000001651 0.000001740 0.000002247 45 1 0.000000960 0.000002049 0.000000091 46 1 -0.000001933 0.000002255 -0.000001935 47 1 -0.000001829 -0.000000237 -0.000001712 48 1 0.000001189 0.000000319 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031135 RMS 0.000007725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027133 RMS 0.000004620 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= -3.04D-08 DEPred=-4.87D-08 R= 6.24D-01 Trust test= 6.24D-01 RLast= 2.15D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00145 0.00241 0.00403 0.00628 0.00650 Eigenvalues --- 0.00929 0.00955 0.01174 0.01450 0.01518 Eigenvalues --- 0.01593 0.01730 0.01783 0.01904 0.02005 Eigenvalues --- 0.02016 0.02082 0.02089 0.02107 0.02117 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02167 Eigenvalues --- 0.02188 0.02197 0.02227 0.02231 0.02240 Eigenvalues --- 0.02312 0.02391 0.02428 0.02448 0.02772 Eigenvalues --- 0.02965 0.03769 0.04721 0.04874 0.05276 Eigenvalues --- 0.05476 0.05566 0.05644 0.05757 0.05839 Eigenvalues --- 0.06772 0.07810 0.08103 0.09405 0.12857 Eigenvalues --- 0.14670 0.15794 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16009 0.16042 0.16107 0.16246 0.17028 Eigenvalues --- 0.17923 0.19002 0.19384 0.21933 0.22293 Eigenvalues --- 0.22606 0.22886 0.23210 0.23573 0.24023 Eigenvalues --- 0.24287 0.24614 0.24774 0.24970 0.24988 Eigenvalues --- 0.25004 0.25131 0.25373 0.25721 0.25837 Eigenvalues --- 0.26439 0.27017 0.27451 0.28533 0.29606 Eigenvalues --- 0.30969 0.31706 0.32457 0.33415 0.34418 Eigenvalues --- 0.34523 0.34609 0.34685 0.34811 0.35072 Eigenvalues --- 0.35282 0.35387 0.35436 0.35445 0.35533 Eigenvalues --- 0.35604 0.35629 0.35699 0.35888 0.36043 Eigenvalues --- 0.36187 0.40194 0.40900 0.41147 0.41763 Eigenvalues --- 0.42254 0.42502 0.43602 0.44666 0.45588 Eigenvalues --- 0.45703 0.46143 0.46592 0.46941 0.47080 Eigenvalues --- 0.47199 0.47665 0.48297 0.49273 0.50772 Eigenvalues --- 0.51533 0.52838 0.53654 0.54645 0.59298 Eigenvalues --- 0.61277 0.65073 1.25314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.80781888D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15730 0.10895 -0.17293 -0.18215 0.08883 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038663 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34168 0.00001 0.00002 0.00005 0.00007 3.34175 R2 3.26047 -0.00001 -0.00002 -0.00001 -0.00003 3.26044 R3 2.57556 0.00000 -0.00000 0.00001 0.00000 2.57557 R4 2.54651 0.00001 0.00000 -0.00000 -0.00000 2.54651 R5 2.67174 -0.00001 -0.00000 -0.00002 -0.00003 2.67172 R6 1.84850 -0.00001 0.00000 -0.00002 -0.00002 1.84848 R7 2.57440 -0.00000 -0.00002 0.00000 -0.00002 2.57438 R8 2.75435 -0.00001 0.00002 -0.00004 -0.00002 2.75433 R9 2.54787 -0.00000 0.00000 0.00000 0.00001 2.54787 R10 2.45387 -0.00001 0.00001 -0.00001 -0.00000 2.45387 R11 2.61623 0.00001 0.00000 0.00002 0.00003 2.61626 R12 2.50823 -0.00001 0.00000 -0.00001 -0.00001 2.50822 R13 2.50646 0.00001 0.00001 0.00000 0.00001 2.50648 R14 2.56730 0.00001 0.00000 0.00003 0.00003 2.56733 R15 2.19974 0.00000 0.00001 0.00000 0.00001 2.19975 R16 2.97171 0.00000 -0.00002 0.00003 0.00002 2.97173 R17 2.93937 -0.00001 0.00002 -0.00003 -0.00002 2.93935 R18 2.91498 -0.00000 -0.00001 0.00001 0.00001 2.91499 R19 2.90980 -0.00000 -0.00001 -0.00001 -0.00002 2.90978 R20 2.85742 -0.00000 -0.00001 -0.00001 -0.00001 2.85741 R21 2.06646 0.00000 -0.00000 0.00000 -0.00000 2.06646 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 -0.00001 -0.00001 2.05842 R24 2.64202 -0.00001 -0.00001 -0.00002 -0.00003 2.64200 R25 2.64652 0.00001 0.00001 0.00002 0.00003 2.64655 R26 2.06072 0.00000 0.00001 0.00000 0.00001 2.06073 R27 2.06491 0.00000 -0.00000 0.00000 -0.00000 2.06491 R28 2.06611 0.00000 -0.00000 0.00000 0.00000 2.06611 R29 2.62215 0.00001 -0.00000 0.00001 0.00001 2.62216 R30 2.63558 -0.00000 -0.00000 -0.00001 -0.00002 2.63556 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00001 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00001 -0.00001 2.78619 R34 2.62644 -0.00001 0.00000 -0.00001 -0.00001 2.62642 R35 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R36 2.62450 0.00000 0.00001 0.00001 0.00002 2.62452 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04244 0.00000 -0.00001 0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R40 2.65813 -0.00000 0.00001 -0.00000 0.00001 2.65814 R41 2.65741 -0.00001 -0.00000 -0.00001 -0.00001 2.65741 R42 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.62235 0.00001 0.00001 0.00001 0.00002 2.62237 R44 2.04976 -0.00000 -0.00001 -0.00000 -0.00001 2.04975 R45 2.62436 0.00001 -0.00000 0.00000 0.00000 2.62437 R46 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 R47 2.65740 -0.00001 0.00000 -0.00001 -0.00001 2.65740 R48 2.04938 -0.00000 -0.00001 -0.00000 -0.00001 2.04937 R49 2.65517 -0.00000 0.00001 0.00000 0.00001 2.65518 R50 2.04957 -0.00000 -0.00001 -0.00001 -0.00001 2.04956 R51 2.70652 0.00000 -0.00001 0.00000 -0.00001 2.70652 A1 1.55625 0.00000 -0.00001 -0.00000 -0.00001 1.55624 A2 1.87817 0.00000 -0.00001 0.00001 0.00000 1.87817 A3 2.10029 -0.00002 0.00004 -0.00005 -0.00002 2.10027 A4 1.90584 0.00001 -0.00002 0.00003 0.00001 1.90586 A5 2.27682 0.00001 -0.00001 0.00002 0.00001 2.27683 A6 1.96425 0.00000 -0.00002 0.00001 -0.00001 1.96424 A7 1.79177 0.00000 0.00001 0.00000 0.00001 1.79178 A8 1.79213 0.00000 -0.00004 0.00003 -0.00001 1.79212 A9 1.87028 0.00001 -0.00000 0.00004 0.00004 1.87032 A10 1.90423 -0.00001 0.00009 -0.00010 -0.00001 1.90422 A11 1.93143 0.00000 -0.00001 -0.00001 -0.00002 1.93141 A12 1.91948 0.00000 -0.00005 0.00002 -0.00002 1.91945 A13 1.90863 -0.00000 -0.00002 0.00003 0.00001 1.90864 A14 1.92892 0.00001 -0.00001 0.00002 0.00001 1.92893 A15 1.94345 0.00000 0.00001 0.00002 0.00003 1.94349 A16 1.97773 -0.00000 -0.00002 0.00000 -0.00001 1.97772 A17 1.85242 -0.00000 -0.00001 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1.89041 A36 1.97866 -0.00000 0.00002 -0.00002 -0.00000 1.97866 A37 2.10731 -0.00001 -0.00002 -0.00001 -0.00003 2.10727 A38 2.19670 0.00001 0.00001 0.00003 0.00004 2.19674 A39 2.08107 -0.00000 -0.00000 0.00001 0.00000 2.08107 A40 2.04035 -0.00000 -0.00000 -0.00002 -0.00002 2.04033 A41 2.16176 0.00000 0.00000 0.00002 0.00002 2.16178 A42 2.13309 0.00000 0.00000 0.00001 0.00001 2.13310 A43 2.05664 0.00000 0.00001 0.00001 0.00002 2.05666 A44 2.09344 -0.00000 -0.00002 -0.00002 -0.00003 2.09340 A45 1.99811 -0.00000 0.00000 -0.00001 -0.00001 1.99810 A46 2.07512 -0.00000 -0.00000 0.00000 -0.00000 2.07512 A47 2.20995 0.00001 -0.00000 0.00001 0.00001 2.20995 A48 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 A49 2.11223 -0.00000 0.00000 -0.00001 -0.00001 2.11222 A50 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A51 2.06848 0.00000 -0.00000 0.00000 0.00000 2.06848 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00000 -0.00000 0.00000 2.09316 A54 1.93042 -0.00001 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Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002332 0.000006 NO RMS Displacement 0.000387 0.000004 NO Predicted change in Energy=-2.722470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754253 -1.795354 2.574454 2 9 0 -3.572935 -1.097547 1.758953 3 9 0 -7.054602 -1.117971 -1.393814 4 8 0 -0.881549 0.252585 -1.295659 5 7 0 -2.102581 2.062129 0.695211 6 7 0 1.546625 -1.029365 0.246281 7 7 0 -1.785395 2.763843 -0.428559 8 7 0 -3.432092 3.813628 0.715813 9 7 0 8.648591 1.035459 -1.644167 10 6 0 -1.568305 -0.225302 -0.155988 11 6 0 -0.895357 -1.586021 0.254573 12 6 0 -1.422668 0.808687 0.996853 13 6 0 -3.056830 -0.468219 -0.479609 14 6 0 -0.814523 -2.554395 -0.939862 15 6 0 0.474903 -1.414181 0.870390 16 6 0 -3.985692 -0.888878 0.476896 17 6 0 -3.548779 -0.280250 -1.777313 18 6 0 2.658958 -1.000168 1.070059 19 6 0 -5.327555 -1.114179 0.204794 20 6 0 -4.888075 -0.493341 -2.102911 21 6 0 -3.085889 2.705141 1.356640 22 6 0 2.416917 -1.383340 2.367982 23 6 0 -5.756322 -0.906851 -1.100902 24 6 0 3.952309 -0.572647 0.505881 25 6 0 -2.613504 3.799373 -0.368363 26 6 0 5.140391 -0.617072 1.257607 27 6 0 4.011201 -0.104847 -0.818960 28 6 0 6.347229 -0.204809 0.710534 29 6 0 5.213881 0.309277 -1.376365 30 6 0 6.393652 0.263437 -0.614638 31 6 0 7.637299 0.689314 -1.183184 32 1 0 -1.540453 -2.025111 1.020629 33 1 0 -0.361213 1.020275 1.141122 34 1 0 -1.843341 0.426111 1.925928 35 1 0 -0.159206 -2.148968 -1.711457 36 1 0 -1.805108 -2.721624 -1.369722 37 1 0 -0.415050 -3.517990 -0.612299 38 1 0 -1.054345 1.212930 -1.364233 39 1 0 -2.849786 0.034348 -2.542589 40 1 0 -6.008016 -1.438112 0.982532 41 1 0 -5.257316 -0.344564 -3.110977 42 1 0 -3.505153 2.339408 2.283251 43 1 0 3.105209 -1.442176 3.197934 44 1 0 -2.618989 4.565977 -1.130588 45 1 0 5.128627 -0.982372 2.278857 46 1 0 3.098279 -0.070391 -1.401199 47 1 0 7.256807 -0.244739 1.299743 48 1 0 5.247093 0.669675 -2.398777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458311 0.000000 3 F 8.785454 4.697058 0.000000 4 O 4.674150 4.289181 6.324131 0.000000 5 N 5.154923 3.643768 6.244964 2.954477 0.000000 6 N 2.575846 5.338794 8.756647 3.149128 4.803705 7 N 6.021144 4.784437 6.615492 2.806282 1.362302 8 N 7.241596 5.022710 6.472540 4.819991 2.199039 9 N 9.387803 12.864550 15.852136 9.568591 11.050540 10 C 3.913394 2.906260 5.694605 1.413811 2.498466 11 C 2.854274 3.109853 6.393164 2.404971 3.867887 12 C 3.742839 2.972907 6.414513 2.420263 1.457527 13 C 5.060923 2.381927 4.152123 2.432559 2.948466 14 C 3.922705 4.124905 6.419343 2.830233 5.064075 15 C 1.768379 4.156296 7.868151 3.051203 4.331148 16 C 5.261989 1.362931 3.601423 3.752412 3.507451 17 C 6.304721 3.629564 3.624864 2.762249 3.700217 18 C 2.554100 6.270610 10.021866 4.438604 5.673661 19 C 6.562597 2.344009 2.353349 4.887369 4.553010 20 C 7.443712 4.124155 2.363646 4.154553 4.703072 21 C 6.040217 3.854803 6.158885 4.231883 1.348276 22 C 1.725352 6.027514 10.194665 5.194073 5.924127 23 C 7.528961 3.603097 1.347553 5.014542 5.038917 24 C 4.000196 7.646895 11.182947 5.224245 6.606026 25 C 7.162607 5.424556 6.704861 4.054535 2.100059 26 C 4.728704 8.740952 12.489947 6.598426 7.743064 27 C 4.998078 8.071568 11.126943 4.928894 6.660842 28 C 6.106178 10.015279 13.596735 7.515933 8.748630 29 C 6.318760 9.434909 12.351235 6.096228 7.803495 30 C 6.797923 10.335331 13.541453 7.307014 8.782766 31 C 8.226162 11.726823 14.804141 8.530777 10.013902 32 H 2.780797 2.352973 6.087551 3.314701 4.138528 33 H 3.350594 3.896414 7.469903 2.607297 2.077656 34 H 3.478935 2.311041 6.368839 3.366568 2.063595 35 H 4.396417 4.980238 6.979279 2.542070 5.225140 36 H 4.792163 3.943532 5.489032 3.115183 5.218882 37 H 3.806591 4.631805 7.103134 3.860289 5.974535 38 H 5.275799 4.629891 6.437162 0.978174 2.461959 39 H 6.520816 4.506373 4.508658 2.340175 3.892757 40 H 6.956301 2.578456 2.616266 5.859119 5.252301 41 H 8.400469 5.207719 2.603276 4.774861 5.498326 42 H 5.943366 3.477376 6.170321 4.903747 2.136812 43 H 2.457734 6.840105 11.153968 6.241701 6.757577 44 H 8.097693 6.429228 7.214653 4.653096 3.141572 45 H 4.459088 8.717841 12.725485 7.101021 8.004205 46 H 4.927045 7.452966 10.206786 3.994307 5.999293 47 H 6.805329 10.872970 14.588839 8.556652 9.658429 48 H 7.141079 9.909727 12.471461 6.241081 8.095023 6 7 8 9 10 6 N 0.000000 7 N 5.093741 0.000000 8 N 6.961513 2.263458 0.000000 9 N 7.633820 10.645802 12.618662 0.000000 10 C 3.242087 3.009388 4.532846 10.401402 0.000000 11 C 2.504639 4.492233 5.983642 10.077913 1.572569 12 C 3.571904 2.446631 3.625801 10.414254 1.555438 13 C 4.693997 3.473525 4.461397 11.858926 1.542545 14 C 3.050848 5.430256 7.081288 10.145622 2.570471 15 C 1.298531 4.924642 6.528283 8.895668 2.577127 16 C 5.538904 4.359304 4.741004 12.954810 2.585466 17 C 5.533467 3.767647 4.794698 12.268849 2.560077 18 C 1.384466 6.013810 7.771680 6.883785 4.469157 19 C 6.874829 5.290282 5.304451 14.260865 3.879720 20 C 6.871055 4.799929 5.349305 13.630444 3.857878 21 C 6.053067 2.209448 1.326370 12.226639 3.630234 22 C 2.320413 6.532932 7.996815 7.796261 4.857311 23 C 7.427176 5.449247 5.566455 14.545419 4.347051 24 C 2.462376 6.702730 8.591440 5.409601 5.570987 25 C 6.403216 1.327294 1.358574 11.666263 4.163599 26 C 3.756050 7.889249 9.664993 4.843410 6.867192 27 C 2.839649 6.479376 8.550589 4.846303 5.620047 28 C 4.892977 8.732125 10.572747 3.518402 7.962849 29 C 4.227731 7.477506 9.560885 3.520837 6.911812 30 C 5.089812 8.554734 10.531818 2.596285 7.990118 31 C 6.487953 9.677825 11.657570 1.164059 9.307782 32 H 3.334842 5.009413 6.145085 10.967444 2.150468 33 H 2.939662 2.744489 4.173008 9.430517 2.165878 34 H 4.053578 3.318427 3.932401 11.099438 2.198717 35 H 2.827739 5.331606 7.221908 9.366023 2.847022 36 H 4.087704 5.565656 7.050251 11.111743 2.785830 37 H 3.283075 6.432187 8.038597 10.195501 3.518524 38 H 3.792980 1.953267 4.091930 9.708596 1.947441 39 H 5.313917 3.612782 5.023864 11.576790 2.721301 40 H 7.601430 6.121938 5.855535 15.094179 4.741114 41 H 7.617989 5.376969 5.938545 14.050988 4.728106 42 H 6.404557 3.239078 2.153027 12.838941 4.034725 43 H 3.363309 7.400003 8.747611 7.766190 5.879736 44 H 7.110272 2.106042 2.153221 11.818912 5.001014 45 H 4.118775 8.316726 9.936329 5.643749 7.165928 46 H 2.457937 5.729676 7.887527 5.664619 4.832345 47 H 5.859317 9.685041 11.448313 3.498940 8.944392 48 H 4.855567 7.597578 9.742349 3.503345 7.230542 11 12 13 14 15 11 C 0.000000 12 C 2.561965 0.000000 13 C 2.541746 2.545764 0.000000 14 C 1.539792 3.928235 3.097080 0.000000 15 C 1.512076 2.925391 3.897497 2.497944 0.000000 16 C 3.175784 3.117880 1.398085 3.851943 4.508624 17 C 3.588070 3.660892 1.400494 3.653658 4.948348 18 C 3.693427 4.465086 5.945980 4.303543 2.231899 19 C 4.457521 4.424129 2.458020 4.873594 5.848208 20 C 4.763767 4.828339 2.447284 4.711099 6.200806 21 C 4.942373 2.547996 3.666451 6.172175 5.466671 22 C 3.934302 4.628974 6.237638 4.770263 2.452580 23 C 5.091911 5.111184 2.804578 5.211689 6.555268 24 C 4.958825 5.571312 7.078850 5.360988 3.596303 25 C 5.687051 3.496585 4.291998 6.628221 6.184974 26 C 6.194771 6.721200 8.380603 6.636497 4.748904 27 C 5.236474 5.801608 7.085496 5.413180 4.132028 28 C 7.387199 7.840947 9.482729 7.715897 5.997695 29 C 6.601129 7.065788 8.355437 6.688259 5.520519 30 C 7.570052 7.999317 9.479724 7.746208 6.328609 31 C 8.947096 9.319325 10.779578 9.056167 7.742207 32 H 1.093521 2.836344 2.640838 2.156534 2.111271 33 H 2.804293 1.091911 3.479760 4.161040 2.588236 34 H 2.782224 1.089271 2.838836 4.260825 3.142465 35 H 2.173500 4.204640 3.569116 1.090491 2.758249 36 H 2.180728 4.267322 2.727076 1.092704 3.453398 37 H 2.171328 4.724913 4.037043 1.093339 2.723306 38 H 3.237274 2.423592 2.760211 3.798730 3.772778 39 H 3.777500 3.894087 2.133384 3.662325 4.979982 40 H 5.166341 5.106244 3.433372 5.649252 6.483933 41 H 5.647551 5.736617 3.432423 5.416226 7.060715 42 H 5.131819 2.886983 3.964487 6.448043 5.650350 43 H 4.968761 5.514781 7.241798 5.807124 3.512371 44 H 6.537328 4.480448 5.094959 7.347937 7.024128 45 H 6.383613 6.911650 8.653046 6.939197 4.881331 46 H 4.581250 5.192533 6.236422 4.657589 3.721289 47 H 8.327617 8.748414 10.468388 8.688885 6.895372 48 H 7.061029 7.485676 8.598439 7.018993 6.148472 16 17 18 19 20 16 C 0.000000 17 C 2.375454 0.000000 18 C 6.672002 6.867446 0.000000 19 C 1.387586 2.790740 8.034057 0.000000 20 C 2.761549 1.394680 8.202580 2.429833 0.000000 21 C 3.807961 4.352986 6.842128 4.575918 5.044467 22 C 6.694334 7.347776 1.374776 8.045414 8.610685 23 C 2.371687 2.392364 8.691301 1.389844 1.388837 24 C 7.944350 7.846324 1.474390 9.300526 9.217617 25 C 4.957526 4.416243 7.273480 5.642479 5.158461 26 C 9.163448 9.210096 2.517825 10.532493 10.577264 27 C 8.139057 7.622500 2.489689 9.448766 8.999809 28 C 10.358175 10.204218 3.790144 11.721063 11.585801 29 C 9.460566 8.791616 3.771905 10.753984 10.159802 30 C 10.500003 10.024936 4.287521 11.830300 11.404605 31 C 11.846539 11.243727 5.719731 13.163074 12.614656 32 H 2.750612 3.860880 4.322962 3.979639 4.827981 33 H 4.150049 4.513226 3.634375 5.486087 5.771244 34 H 2.901475 4.137808 4.799738 4.180256 5.132966 35 H 4.584617 3.871130 4.122938 5.608443 5.025588 36 H 3.394687 3.027677 5.370645 4.179786 3.873951 37 H 4.565968 4.654082 4.315006 5.529797 5.601641 38 H 4.049710 2.936396 4.961069 5.112495 4.260808 39 H 3.355581 1.083149 6.668412 3.873831 2.150905 40 H 2.155717 3.873659 8.678473 1.082975 3.415672 41 H 3.845275 2.168385 8.976540 3.404641 1.083822 42 H 3.730371 4.832463 7.114835 4.423618 5.401422 43 H 7.615186 8.389202 2.218640 8.954215 9.638040 44 H 5.848703 4.976814 7.980072 6.433020 5.629464 45 H 9.291212 9.604316 2.749686 10.660716 10.944102 46 H 7.374267 6.660998 2.676678 8.640798 8.028271 47 H 11.290961 11.235223 4.665152 12.661794 12.614992 48 H 9.795045 8.868819 4.638926 11.035574 10.205967 21 22 23 24 25 21 C 0.000000 22 C 6.929601 0.000000 23 C 5.120275 8.891683 0.000000 24 C 7.810500 2.545991 9.846367 0.000000 25 C 2.096693 7.723551 5.706352 7.936546 0.000000 26 C 8.872349 3.039310 11.152797 1.406629 9.070372 27 C 7.937124 3.785880 9.804448 1.406240 7.702771 28 C 9.892875 4.425316 12.258471 2.431631 9.873816 29 C 9.060665 4.970724 11.040842 2.431503 8.629299 30 C 9.985467 5.236632 12.215887 2.813318 9.679482 31 C 11.202724 6.645228 13.488647 4.245543 10.743155 32 H 4.987640 4.229421 4.850252 5.704826 6.083202 33 H 3.210775 3.873056 6.152047 4.641918 3.882620 34 H 2.657441 4.649658 5.123466 6.050091 4.151604 35 H 6.445235 4.885121 5.765703 4.930104 6.573449 36 H 6.206708 5.795423 4.356346 6.425250 6.646775 37 H 7.052479 4.632368 5.965397 5.385090 7.644377 38 H 3.709044 5.720115 5.164436 5.634909 3.180003 39 H 4.732110 7.339054 3.378205 7.478643 4.354136 40 H 5.083830 8.538265 2.164782 10.009210 6.385833 41 H 5.828842 9.486406 2.146061 9.897013 5.628844 42 H 1.080811 6.995495 5.201774 8.200783 3.155566 43 H 7.675955 1.079827 9.863736 2.953101 8.537914 44 H 3.141179 8.543695 6.308375 8.500908 1.081064 45 H 9.051326 2.742643 11.397833 2.166805 9.476996 46 H 7.318004 4.049051 8.899090 2.149089 6.976123 47 H 10.755296 5.085478 13.249265 3.414301 10.796318 48 H 9.364020 5.911578 11.191294 3.414216 8.700953 26 27 28 29 30 26 C 0.000000 27 C 2.418590 0.000000 28 C 1.387699 2.793989 0.000000 29 C 2.793087 1.388754 2.429797 0.000000 30 C 2.418938 2.419392 1.406233 1.405058 0.000000 31 C 3.728090 3.729871 2.459656 2.460630 1.432227 32 H 6.831720 6.155677 8.100937 7.537637 8.417931 33 H 5.741265 4.921974 6.832967 6.158322 7.020235 34 H 7.092770 6.487833 8.304256 7.792507 8.621426 35 H 6.264804 4.729405 7.209680 5.918219 7.068427 36 H 7.718287 6.401586 8.781937 7.645431 8.757877 37 H 6.540244 5.593205 7.645618 6.849571 7.788300 38 H 6.971206 5.262472 7.816518 6.333040 7.545601 39 H 8.871796 7.075550 9.758335 8.152202 9.445138 40 H 11.181983 10.266824 12.419625 11.599514 12.619334 41 H 11.281449 9.550717 12.218386 10.634019 11.930902 42 H 9.194463 8.490799 10.296403 9.671390 10.521111 43 H 2.930466 4.329516 4.269535 5.332757 5.315889 44 H 9.632001 8.116226 10.321976 8.918170 10.000288 45 H 1.084681 3.408103 2.132892 3.877663 3.394796 46 H 3.396812 1.083335 3.877262 2.149543 3.404351 47 H 2.149332 3.878458 1.084479 3.412043 2.160587 48 H 3.877660 2.150148 3.412160 1.084581 2.159346 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335954 3.267950 0.000000 34 H 9.980901 2.630550 1.779229 0.000000 35 H 8.313868 3.063899 4.268737 4.764232 0.000000 36 H 10.041332 2.503787 4.731911 4.557522 1.775869 37 H 9.103166 2.482272 4.865515 4.902911 1.774211 38 H 8.709284 4.050775 2.606597 3.473724 3.496312 39 H 10.595089 4.318825 4.553545 4.597179 3.563267 40 H 13.978944 4.506123 6.160779 4.659382 6.478539 41 H 13.078853 5.805987 6.626836 6.133480 5.586167 42 H 11.785297 4.950079 3.595682 2.559298 6.877396 43 H 6.654118 5.163588 4.723370 5.440279 5.937851 44 H 10.964613 7.016653 4.778097 5.204076 7.174847 45 H 4.590609 6.866372 5.953435 7.121567 6.726420 46 H 4.607319 5.586055 4.429564 5.977951 3.876590 47 H 2.679955 8.979945 7.723967 9.146302 8.227434 48 H 2.681629 8.063807 6.641303 8.308830 6.135571 36 37 38 39 40 36 H 0.000000 37 H 1.772047 0.000000 38 H 4.005545 4.832774 0.000000 39 H 3.172121 4.719435 2.449732 0.000000 40 H 4.984469 6.176621 6.088857 4.956716 0.000000 41 H 4.538736 6.305677 4.810599 2.502567 4.303047 42 H 6.469035 7.227867 4.536469 5.388093 4.714430 43 H 6.827274 5.587405 6.720479 8.402124 9.378640 44 H 7.336806 8.395028 3.707509 4.752123 7.211093 45 H 8.025822 6.746888 7.504706 9.377374 11.221095 46 H 5.574337 4.985156 4.346558 6.057493 9.511963 47 H 9.766233 8.557305 8.848550 10.815944 13.322173 48 H 7.892617 7.265528 6.408864 8.123040 11.939577 41 42 43 44 45 41 H 0.000000 42 H 6.274670 0.000000 43 H 10.532755 7.670326 0.000000 44 H 5.915752 4.170995 9.359511 0.000000 45 H 11.718572 9.250752 2.269437 10.120971 0.000000 46 H 8.533140 7.936475 4.799361 7.365887 4.300795 47 H 13.269051 11.111476 4.719402 11.250816 2.455996 48 H 10.577265 10.065348 6.353798 8.869314 4.962212 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.481987 4.307453 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693519 0.0623279 0.0590556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1823190274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000004 -0.000008 -0.000014 Rot= 1.000000 -0.000012 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1630 725. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 666. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549783 A.U. after 6 cycles NFock= 6 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 0.000001600 -0.000002163 -0.000000470 2 9 0.000004012 -0.000002262 0.000001260 3 9 -0.000005081 -0.000000381 -0.000001555 4 8 -0.000001199 0.000004025 0.000001846 5 7 -0.000000906 0.000012318 0.000018092 6 7 -0.000012330 0.000001131 0.000013246 7 7 -0.000000804 0.000000225 -0.000000136 8 7 -0.000003345 -0.000010767 -0.000003972 9 7 -0.000009710 0.000004381 0.000004996 10 6 -0.000003055 -0.000005613 0.000002761 11 6 0.000002997 0.000006214 -0.000006875 12 6 -0.000005702 -0.000002000 -0.000012194 13 6 -0.000000257 -0.000004222 0.000005890 14 6 -0.000001825 0.000001710 0.000002891 15 6 0.000003263 0.000000518 -0.000014220 16 6 0.000009692 0.000000973 -0.000005797 17 6 -0.000000576 0.000001086 -0.000002970 18 6 0.000012180 0.000000381 0.000002722 19 6 -0.000014101 -0.000000817 -0.000011518 20 6 -0.000001355 -0.000000067 -0.000000667 21 6 0.000001221 -0.000005406 -0.000000770 22 6 -0.000002932 -0.000001218 -0.000004618 23 6 0.000008597 -0.000001278 0.000010632 24 6 -0.000000034 -0.000003170 -0.000002590 25 6 0.000009796 0.000003471 0.000000212 26 6 -0.000002644 0.000004915 -0.000008385 27 6 0.000000236 -0.000004451 0.000006690 28 6 -0.000007894 0.000001045 -0.000007462 29 6 0.000003451 0.000000968 0.000004944 30 6 -0.000002931 0.000004076 0.000003775 31 6 0.000017121 -0.000004299 -0.000009585 32 1 -0.000002771 -0.000003060 0.000004258 33 1 0.000001217 -0.000000419 -0.000002946 34 1 0.000000462 0.000000518 0.000003573 35 1 0.000000016 0.000000920 0.000000162 36 1 -0.000001741 -0.000000277 -0.000003433 37 1 0.000001646 -0.000001882 -0.000003037 38 1 0.000001759 -0.000000701 0.000000973 39 1 -0.000000344 0.000002225 0.000001520 40 1 0.000002422 -0.000000492 0.000000565 41 1 0.000000808 0.000000920 0.000001322 42 1 -0.000000398 0.000000047 0.000005501 43 1 0.000001755 -0.000002133 -0.000000531 44 1 -0.000002106 0.000001964 0.000002606 45 1 0.000000259 -0.000000487 0.000004689 46 1 -0.000002056 0.000001338 -0.000001151 47 1 0.000000826 0.000000326 -0.000000296 48 1 0.000000760 0.000001869 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018092 RMS 0.000005103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010644 RMS 0.000002873 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.34D-08 DEPred=-2.72D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.61D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00170 0.00240 0.00404 0.00577 0.00635 Eigenvalues --- 0.00777 0.00957 0.01177 0.01440 0.01535 Eigenvalues --- 0.01597 0.01738 0.01763 0.01904 0.01998 Eigenvalues --- 0.02017 0.02082 0.02088 0.02106 0.02117 Eigenvalues --- 0.02128 0.02130 0.02139 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02232 0.02240 Eigenvalues --- 0.02344 0.02427 0.02438 0.02681 0.02830 Eigenvalues --- 0.03272 0.03768 0.04812 0.04883 0.05292 Eigenvalues --- 0.05532 0.05628 0.05728 0.05808 0.06436 Eigenvalues --- 0.06797 0.08072 0.08145 0.09400 0.12869 Eigenvalues --- 0.14651 0.15844 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16026 0.16103 0.16144 0.16249 0.17082 Eigenvalues --- 0.17997 0.18890 0.19671 0.21925 0.22250 Eigenvalues --- 0.22550 0.22787 0.23490 0.23704 0.24032 Eigenvalues --- 0.24320 0.24633 0.24729 0.24978 0.24999 Eigenvalues --- 0.25004 0.25341 0.25656 0.25780 0.25918 Eigenvalues --- 0.26870 0.27383 0.28073 0.28555 0.29386 Eigenvalues --- 0.30944 0.31979 0.32493 0.33396 0.34419 Eigenvalues --- 0.34522 0.34633 0.34708 0.34828 0.35098 Eigenvalues --- 0.35262 0.35425 0.35437 0.35511 0.35558 Eigenvalues --- 0.35627 0.35645 0.35711 0.35919 0.36044 Eigenvalues --- 0.36425 0.40331 0.40975 0.41175 0.41826 Eigenvalues --- 0.42250 0.42540 0.43676 0.44766 0.45400 Eigenvalues --- 0.45643 0.46167 0.46413 0.46965 0.47001 Eigenvalues --- 0.47162 0.47826 0.48107 0.49038 0.51429 Eigenvalues --- 0.51578 0.52521 0.53872 0.54505 0.59298 Eigenvalues --- 0.61373 0.65479 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.76426786D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67642 -0.48153 -0.19489 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045719 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34175 0.00000 0.00006 0.00001 0.00007 3.34182 R2 3.26044 0.00000 -0.00003 0.00001 -0.00002 3.26042 R3 2.57557 0.00000 0.00000 0.00001 0.00001 2.57557 R4 2.54651 0.00001 -0.00000 0.00000 0.00000 2.54651 R5 2.67172 -0.00000 -0.00002 -0.00000 -0.00003 2.67169 R6 1.84848 -0.00000 -0.00001 0.00000 -0.00001 1.84847 R7 2.57438 0.00000 -0.00002 0.00001 -0.00002 2.57436 R8 2.75433 0.00000 -0.00002 0.00000 -0.00001 2.75432 R9 2.54787 -0.00001 0.00001 -0.00000 0.00000 2.54787 R10 2.45387 -0.00001 -0.00000 -0.00002 -0.00002 2.45385 R11 2.61626 0.00000 0.00002 0.00001 0.00003 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00001 2.50821 R13 2.50648 -0.00000 0.00001 -0.00001 0.00000 2.50648 R14 2.56733 0.00000 0.00003 -0.00000 0.00002 2.56736 R15 2.19975 -0.00001 0.00001 -0.00001 0.00000 2.19976 R16 2.97173 -0.00000 0.00001 -0.00001 0.00001 2.97173 R17 2.93935 0.00000 -0.00001 0.00002 0.00000 2.93936 R18 2.91499 -0.00000 0.00000 0.00000 0.00000 2.91499 R19 2.90978 -0.00000 -0.00002 0.00000 -0.00001 2.90977 R20 2.85741 -0.00000 -0.00001 -0.00000 -0.00001 2.85740 R21 2.06646 0.00001 -0.00001 0.00001 0.00000 2.06646 R22 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R23 2.05842 0.00000 -0.00001 0.00001 -0.00000 2.05842 R24 2.64200 -0.00001 -0.00002 -0.00001 -0.00003 2.64196 R25 2.64655 0.00000 0.00002 0.00000 0.00003 2.64657 R26 2.06073 -0.00000 0.00001 -0.00000 0.00000 2.06073 R27 2.06491 0.00000 -0.00000 0.00001 0.00000 2.06491 R28 2.06611 0.00000 0.00000 0.00000 0.00000 2.06611 R29 2.62216 0.00001 0.00001 0.00001 0.00002 2.62218 R30 2.63556 0.00000 -0.00001 0.00000 -0.00001 2.63555 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00001 -0.00001 2.59794 R33 2.78619 -0.00000 -0.00001 -0.00000 -0.00001 2.78618 R34 2.62642 -0.00001 -0.00001 -0.00001 -0.00002 2.62641 R35 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62452 0.00000 0.00002 0.00000 0.00002 2.62454 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04244 0.00000 -0.00001 0.00001 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R40 2.65814 -0.00001 0.00001 -0.00001 0.00000 2.65814 R41 2.65741 -0.00001 -0.00001 -0.00000 -0.00001 2.65740 R42 2.04291 0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.62237 -0.00000 0.00002 -0.00001 0.00001 2.62238 R44 2.04975 0.00001 -0.00001 0.00001 -0.00000 2.04975 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 R47 2.65740 -0.00001 -0.00001 -0.00001 -0.00001 2.65738 R48 2.04937 0.00000 -0.00001 0.00000 -0.00001 2.04936 R49 2.65518 -0.00000 0.00001 -0.00001 0.00000 2.65518 R50 2.04956 0.00000 -0.00001 0.00000 -0.00001 2.04955 R51 2.70652 0.00001 -0.00001 0.00001 0.00000 2.70652 A1 1.55624 0.00000 -0.00001 0.00001 -0.00001 1.55623 A2 1.87817 0.00000 0.00000 0.00002 0.00002 1.87819 A3 2.10027 -0.00001 -0.00001 -0.00002 -0.00003 2.10024 A4 1.90586 0.00000 0.00001 0.00000 0.00001 1.90587 A5 2.27683 0.00001 0.00001 0.00001 0.00002 2.27685 A6 1.96424 0.00001 -0.00001 0.00003 0.00002 1.96426 A7 1.79178 0.00000 0.00001 -0.00000 0.00001 1.79179 A8 1.79212 0.00001 -0.00001 0.00001 0.00000 1.79212 A9 1.87032 0.00000 0.00003 -0.00002 0.00001 1.87033 A10 1.90422 -0.00001 0.00000 0.00000 0.00000 1.90422 A11 1.93141 0.00000 -0.00002 0.00003 0.00001 1.93143 A12 1.91945 0.00000 -0.00003 0.00000 -0.00003 1.91943 A13 1.90864 -0.00001 0.00001 -0.00002 -0.00002 1.90862 A14 1.92893 0.00000 0.00001 0.00001 0.00001 1.92895 A15 1.94349 -0.00000 0.00003 -0.00001 0.00002 1.94350 A16 1.97772 0.00000 -0.00001 0.00000 -0.00001 1.97771 A17 1.85240 0.00000 -0.00002 0.00001 -0.00002 1.85238 A18 1.91752 0.00000 -0.00001 0.00001 -0.00000 1.91752 A19 1.89849 -0.00000 -0.00002 0.00001 -0.00002 1.89847 A20 1.87017 -0.00000 0.00004 -0.00001 0.00002 1.87019 A21 1.95477 0.00001 -0.00005 0.00006 0.00001 1.95478 A22 1.89038 -0.00000 -0.00001 -0.00001 -0.00002 1.89036 A23 1.87382 -0.00000 0.00004 -0.00002 0.00002 1.87385 A24 1.89416 -0.00000 0.00001 -0.00001 -0.00001 1.89416 A25 1.94178 -0.00000 0.00002 -0.00001 0.00001 1.94178 A26 1.90794 0.00000 -0.00002 -0.00000 -0.00002 1.90792 A27 2.14714 -0.00000 0.00005 -0.00002 0.00003 2.14718 A28 2.10858 0.00000 -0.00003 0.00002 -0.00001 2.10856 A29 2.02745 -0.00000 -0.00002 0.00000 -0.00002 2.02743 A30 1.92474 -0.00000 0.00004 -0.00002 0.00002 1.92476 A31 1.93244 0.00000 -0.00000 0.00001 0.00001 1.93245 A32 1.91883 0.00000 -0.00001 0.00002 0.00001 1.91883 A33 1.90004 -0.00000 -0.00000 -0.00000 -0.00001 1.90003 A34 1.89662 -0.00000 -0.00002 -0.00001 -0.00002 1.89659 A35 1.89041 -0.00000 -0.00000 0.00000 -0.00000 1.89041 A36 1.97866 -0.00000 0.00000 -0.00002 -0.00002 1.97864 A37 2.10727 -0.00000 -0.00003 0.00001 -0.00003 2.10725 A38 2.19674 0.00000 0.00003 0.00001 0.00004 2.19679 A39 2.08107 -0.00000 0.00000 -0.00001 -0.00001 2.08106 A40 2.04033 0.00000 -0.00002 0.00001 -0.00001 2.04032 A41 2.16178 0.00000 0.00002 0.00000 0.00002 2.16181 A42 2.13310 -0.00000 0.00001 -0.00001 0.00001 2.13310 A43 2.05666 0.00000 0.00002 -0.00001 0.00001 2.05667 A44 2.09340 0.00000 -0.00003 0.00001 -0.00002 2.09338 A45 1.99810 -0.00000 -0.00000 -0.00001 -0.00002 1.99809 A46 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A47 2.20995 0.00001 0.00000 0.00001 0.00002 2.20997 A48 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 A49 2.11222 -0.00000 -0.00001 -0.00001 -0.00001 2.11221 A50 2.12404 0.00000 0.00000 0.00001 0.00001 2.12405 A51 2.06848 0.00000 0.00000 0.00000 0.00001 2.06849 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00001 2.12153 A53 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A54 1.93041 -0.00001 -0.00000 -0.00001 -0.00001 1.93040 A55 2.14375 0.00000 -0.00004 0.00001 -0.00002 2.14372 A56 2.20901 0.00000 0.00004 -0.00001 0.00003 2.20904 A57 1.92751 -0.00000 0.00003 0.00000 0.00003 1.92754 A58 2.10512 0.00000 -0.00004 0.00001 -0.00003 2.10509 A59 2.25054 -0.00000 0.00001 -0.00001 0.00001 2.25055 A60 2.06923 0.00000 0.00001 0.00000 0.00002 2.06925 A61 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A62 2.12862 0.00000 -0.00001 -0.00000 -0.00001 2.12861 A63 2.12618 0.00000 0.00002 0.00000 0.00002 2.12619 A64 2.08713 0.00000 -0.00001 0.00000 -0.00000 2.08713 A65 2.06988 -0.00000 -0.00001 -0.00001 -0.00002 2.06986 A66 2.00458 -0.00000 -0.00000 -0.00001 -0.00001 2.00457 A67 2.12284 0.00000 0.00000 0.00001 0.00001 2.12286 A68 2.15576 0.00000 0.00000 -0.00001 -0.00001 2.15575 A69 2.11120 0.00000 0.00000 0.00000 0.00001 2.11121 A70 2.09976 -0.00000 0.00001 0.00000 0.00001 2.09978 A71 2.07220 -0.00000 -0.00002 -0.00000 -0.00002 2.07218 A72 2.11018 0.00000 0.00002 -0.00000 0.00002 2.11019 A73 2.07331 -0.00000 -0.00000 -0.00000 -0.00000 2.07331 A74 2.09970 -0.00000 -0.00002 0.00000 -0.00001 2.09968 A75 2.09340 0.00000 -0.00001 0.00001 0.00000 2.09340 A76 2.09935 -0.00000 -0.00000 -0.00001 -0.00001 2.09934 A77 2.09043 -0.00000 0.00001 -0.00001 0.00000 2.09044 A78 2.09420 0.00000 -0.00002 0.00001 -0.00001 2.09419 A79 2.09899 -0.00000 0.00001 -0.00000 0.00001 2.09900 A80 2.09000 -0.00000 0.00001 -0.00001 -0.00000 2.08999 A81 2.08751 -0.00001 0.00001 -0.00002 -0.00000 2.08751 A82 2.09643 0.00000 -0.00001 0.00001 0.00000 2.09643 A83 2.09924 0.00000 -0.00001 0.00001 0.00000 2.09924 A84 3.14057 0.00000 -0.00008 0.00011 0.00002 3.14060 A85 3.14129 -0.00001 0.00026 -0.00041 -0.00015 3.14114 D1 0.00632 0.00000 -0.00000 0.00001 0.00001 0.00633 D2 3.11543 0.00000 -0.00002 0.00006 0.00004 3.11547 D3 -0.00385 -0.00000 0.00002 -0.00005 -0.00002 -0.00387 D4 3.13371 0.00000 0.00007 0.00001 0.00008 3.13379 D5 -2.78731 -0.00000 0.00010 0.00010 0.00020 -2.78710 D6 -0.70974 0.00000 0.00009 0.00009 0.00018 -0.70956 D7 1.41620 0.00000 0.00009 0.00012 0.00021 1.41641 D8 3.11986 -0.00000 0.00005 -0.00003 0.00002 3.11987 D9 -0.00085 0.00000 -0.00005 0.00006 0.00001 -0.00084 D10 -0.99401 -0.00000 -0.00002 -0.00019 -0.00021 -0.99422 D11 1.09427 -0.00000 -0.00004 -0.00018 -0.00022 1.09405 D12 -3.13049 -0.00000 -0.00004 -0.00020 -0.00024 -3.13073 D13 2.12166 -0.00000 0.00011 -0.00031 -0.00020 2.12145 D14 -2.07324 -0.00000 0.00008 -0.00030 -0.00022 -2.07346 D15 -0.01482 -0.00000 0.00009 -0.00032 -0.00023 -0.01505 D16 -0.00400 0.00000 0.00003 0.00006 0.00009 -0.00391 D17 -3.13944 0.00000 -0.00003 -0.00000 -0.00004 -3.13948 D18 -3.12190 0.00000 -0.00009 0.00017 0.00008 -3.12182 D19 0.02584 0.00000 -0.00015 0.00011 -0.00004 0.02579 D20 -0.00694 0.00000 -0.00002 0.00002 0.00001 -0.00693 D21 -3.11407 -0.00000 -0.00000 -0.00002 -0.00002 -3.11409 D22 0.00395 -0.00000 0.00004 -0.00006 -0.00003 0.00392 D23 -3.13374 -0.00000 -0.00000 -0.00003 -0.00003 -3.13377 D24 0.00549 -0.00000 0.00007 -0.00017 -0.00011 0.00539 D25 -3.14090 0.00000 0.00001 0.00002 0.00003 -3.14087 D26 0.00683 -0.00000 0.00001 -0.00015 -0.00014 0.00669 D27 -3.14120 -0.00000 0.00008 -0.00008 -0.00001 -3.14121 D28 -0.00782 0.00000 -0.00005 0.00021 0.00016 -0.00767 D29 3.13867 0.00000 0.00001 0.00001 0.00002 3.13868 D30 -0.91071 -0.00000 -0.00005 -0.00000 -0.00006 -0.91077 D31 1.26150 -0.00000 -0.00005 0.00000 -0.00005 1.26144 D32 -2.97403 -0.00000 -0.00003 -0.00001 -0.00004 -2.97407 D33 -2.97842 0.00000 -0.00006 0.00001 -0.00006 -2.97847 D34 -0.80621 0.00000 -0.00006 0.00001 -0.00005 -0.80626 D35 1.24145 0.00000 -0.00004 -0.00000 -0.00004 1.24141 D36 1.18358 -0.00000 -0.00006 0.00001 -0.00005 1.18353 D37 -2.92740 0.00000 -0.00005 0.00002 -0.00004 -2.92744 D38 -0.87974 -0.00000 -0.00003 0.00000 -0.00003 -0.87977 D39 1.15545 -0.00000 0.00008 -0.00012 -0.00004 1.15542 D40 -0.93062 -0.00000 0.00011 -0.00012 -0.00001 -0.93063 D41 -3.03045 0.00000 0.00012 -0.00011 0.00001 -3.03044 D42 -3.08102 -0.00000 0.00011 -0.00014 -0.00004 -3.08106 D43 1.11610 0.00000 0.00014 -0.00015 -0.00001 1.11609 D44 -0.98373 0.00000 0.00014 -0.00014 0.00001 -0.98373 D45 -0.97199 -0.00000 0.00010 -0.00017 -0.00007 -0.97206 D46 -3.05806 -0.00000 0.00013 -0.00017 -0.00004 -3.05810 D47 1.12529 -0.00000 0.00014 -0.00016 -0.00002 1.12527 D48 -3.09369 -0.00000 0.00014 -0.00022 -0.00008 -3.09378 D49 0.05450 -0.00000 0.00018 -0.00023 -0.00005 0.05445 D50 1.13311 -0.00000 0.00010 -0.00020 -0.00009 1.13302 D51 -2.00188 -0.00000 0.00015 -0.00021 -0.00006 -2.00193 D52 -0.98234 -0.00000 0.00013 -0.00019 -0.00006 -0.98240 D53 2.16585 -0.00000 0.00018 -0.00020 -0.00002 2.16583 D54 1.12654 0.00000 -0.00010 0.00001 -0.00009 1.12644 D55 -0.97748 0.00000 -0.00012 0.00002 -0.00010 -0.97758 D56 -3.06565 -0.00000 -0.00011 0.00000 -0.00010 -3.06575 D57 -1.07918 -0.00000 -0.00010 0.00001 -0.00009 -1.07927 D58 3.09999 0.00000 -0.00012 0.00002 -0.00010 3.09989 D59 1.01182 -0.00000 -0.00011 0.00000 -0.00011 1.01172 D60 -3.12127 0.00000 -0.00013 0.00002 -0.00011 -3.12138 D61 1.05790 0.00000 -0.00014 0.00003 -0.00012 1.05779 D62 -1.03027 -0.00000 -0.00013 0.00001 -0.00012 -1.03039 D63 1.96533 0.00000 0.00001 0.00006 0.00006 1.96539 D64 -1.21306 0.00000 -0.00001 0.00010 0.00009 -1.21297 D65 -2.13163 0.00000 0.00003 0.00005 0.00008 -2.13155 D66 0.97316 0.00000 0.00001 0.00010 0.00011 0.97327 D67 -0.07191 0.00000 0.00002 0.00006 0.00007 -0.07183 D68 3.03289 0.00000 -0.00000 0.00010 0.00010 3.03299 D69 0.00073 -0.00000 0.00004 0.00001 0.00005 0.00078 D70 -3.14014 0.00000 0.00003 0.00000 0.00004 -3.14010 D71 3.13601 -0.00000 -0.00001 0.00002 0.00001 3.13602 D72 -0.00486 -0.00000 -0.00001 0.00001 -0.00000 -0.00486 D73 3.13975 -0.00000 -0.00004 -0.00001 -0.00004 3.13970 D74 0.00609 -0.00000 -0.00004 -0.00001 -0.00005 0.00604 D75 0.00432 0.00000 0.00001 -0.00001 -0.00001 0.00431 D76 -3.12933 -0.00000 0.00000 -0.00002 -0.00002 -3.12935 D77 -3.13898 0.00000 0.00001 -0.00001 -0.00000 -3.13898 D78 0.00280 0.00000 0.00001 -0.00001 0.00000 0.00281 D79 0.00191 0.00000 0.00001 0.00000 0.00001 0.00192 D80 -3.13950 0.00000 0.00001 0.00000 0.00002 -3.13948 D81 -0.00095 0.00000 -0.00000 0.00001 0.00000 -0.00095 D82 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D83 3.13254 0.00000 0.00000 0.00002 0.00002 3.13255 D84 -0.00810 0.00000 0.00000 0.00001 0.00001 -0.00809 D85 0.00093 0.00000 -0.00004 0.00007 0.00003 0.00097 D86 -3.13619 -0.00000 -0.00009 0.00000 -0.00008 -3.13627 D87 3.13827 0.00000 0.00001 0.00003 0.00004 3.13831 D88 0.00114 -0.00000 -0.00004 -0.00003 -0.00007 0.00107 D89 -3.05529 -0.00000 -0.00052 -0.00027 -0.00079 -3.05609 D90 0.08717 -0.00000 -0.00053 -0.00024 -0.00078 0.08640 D91 0.09073 -0.00000 -0.00057 -0.00024 -0.00080 0.08993 D92 -3.04999 -0.00000 -0.00058 -0.00021 -0.00079 -3.05078 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 0.00183 -0.00000 -0.00001 -0.00001 -0.00001 0.00182 D95 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D96 -3.13995 0.00000 -0.00001 -0.00001 -0.00002 -3.13997 D97 3.14110 -0.00000 -0.00000 -0.00001 -0.00001 3.14109 D98 -0.00228 -0.00000 0.00000 0.00000 0.00001 -0.00228 D99 -0.00143 -0.00000 -0.00001 0.00000 -0.00001 -0.00143 D100 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D101 -3.13671 -0.00000 -0.00004 -0.00000 -0.00004 -3.13675 D102 0.01159 -0.00000 -0.00009 -0.00002 -0.00010 0.01149 D103 0.00402 -0.00000 -0.00003 -0.00003 -0.00006 0.00396 D104 -3.13086 -0.00000 -0.00008 -0.00005 -0.00012 -3.13098 D105 3.13748 0.00000 0.00003 -0.00000 0.00003 3.13751 D106 -0.00209 -0.00000 0.00004 -0.00001 0.00003 -0.00206 D107 -0.00327 0.00000 0.00002 0.00003 0.00005 -0.00322 D108 3.14034 0.00000 0.00003 0.00002 0.00005 3.14039 D109 -0.00208 0.00000 0.00002 0.00001 0.00002 -0.00205 D110 -3.14046 0.00000 -0.00001 0.00000 -0.00000 -3.14046 D111 3.13291 0.00000 0.00006 0.00002 0.00009 3.13300 D112 -0.00547 0.00000 0.00004 0.00002 0.00006 -0.00541 D113 0.00059 -0.00000 -0.00000 -0.00000 -0.00001 0.00058 D114 -3.13996 -0.00000 -0.00001 -0.00001 -0.00002 -3.13998 D115 3.14013 0.00000 -0.00001 0.00000 -0.00001 3.14012 D116 -0.00042 -0.00000 -0.00001 -0.00000 -0.00002 -0.00044 D117 -0.00068 0.00000 0.00000 0.00002 0.00002 -0.00066 D118 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14112 D119 3.13772 0.00000 0.00003 0.00002 0.00005 3.13777 D120 -0.00273 0.00000 0.00001 0.00002 0.00003 -0.00270 D121 0.00142 -0.00000 -0.00001 -0.00002 -0.00003 0.00139 D122 -3.14132 -0.00000 0.00000 -0.00001 -0.00001 -3.14133 D123 -3.14121 -0.00000 -0.00001 -0.00001 -0.00002 -3.14123 D124 -0.00077 -0.00000 0.00000 -0.00001 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002952 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-1.374598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754258 -1.795585 2.574347 2 9 0 -3.572972 -1.097769 1.758865 3 9 0 -7.054608 -1.117975 -1.393944 4 8 0 -0.881565 0.252669 -1.295600 5 7 0 -2.102489 2.062120 0.695398 6 7 0 1.546586 -1.029348 0.246229 7 7 0 -1.785042 2.763998 -0.428185 8 7 0 -3.432020 3.813599 0.715953 9 7 0 8.648521 1.035547 -1.644265 10 6 0 -1.568326 -0.225278 -0.155973 11 6 0 -0.895404 -1.586034 0.254519 12 6 0 -1.422660 0.808619 0.996950 13 6 0 -3.056855 -0.468174 -0.479600 14 6 0 -0.814638 -2.554388 -0.939929 15 6 0 0.474875 -1.414244 0.870289 16 6 0 -3.985714 -0.888976 0.476820 17 6 0 -3.548810 -0.280072 -1.777298 18 6 0 2.658940 -1.000212 1.070006 19 6 0 -5.327577 -1.114297 0.204684 20 6 0 -4.888085 -0.493181 -2.102935 21 6 0 -3.085916 2.705051 1.356732 22 6 0 2.416893 -1.383494 2.367891 23 6 0 -5.756339 -0.906847 -1.100983 24 6 0 3.952279 -0.572650 0.505847 25 6 0 -2.613113 3.799553 -0.367999 26 6 0 5.140223 -0.616237 1.257841 27 6 0 4.011313 -0.105637 -0.819261 28 6 0 6.347061 -0.203987 0.710743 29 6 0 5.213986 0.308477 -1.376697 30 6 0 6.393622 0.263426 -0.614713 31 6 0 7.637266 0.689282 -1.183284 32 1 0 -1.540504 -2.025123 1.020574 33 1 0 -0.361197 1.020153 1.141239 34 1 0 -1.843334 0.425988 1.925999 35 1 0 -0.159410 -2.148941 -1.711593 36 1 0 -1.805254 -2.721665 -1.369702 37 1 0 -0.415081 -3.517968 -0.612420 38 1 0 -1.054185 1.213051 -1.364022 39 1 0 -2.849840 0.034658 -2.542538 40 1 0 -6.008020 -1.438331 0.982393 41 1 0 -5.257316 -0.344300 -3.110988 42 1 0 -3.505392 2.339139 2.283177 43 1 0 3.105190 -1.442467 3.197828 44 1 0 -2.618433 4.566270 -1.130112 45 1 0 5.128365 -0.980809 2.279348 46 1 0 3.098496 -0.071778 -1.401702 47 1 0 7.256523 -0.243269 1.300170 48 1 0 5.247300 0.668248 -2.399322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458349 0.000000 3 F 8.785492 4.697063 0.000000 4 O 4.674157 4.289185 6.324144 0.000000 5 N 5.154933 3.643924 6.245145 2.954461 0.000000 6 N 2.575857 5.338785 8.756629 3.149082 4.803611 7 N 6.021050 4.784676 6.615945 2.806324 1.362294 8 N 7.241650 5.022855 6.472653 4.819896 2.199035 9 N 9.387832 12.864572 15.852084 9.568542 11.050434 10 C 3.913426 2.906277 5.694626 1.413797 2.498470 11 C 2.854277 3.109795 6.393144 2.404971 3.867875 12 C 3.742863 2.972990 6.414591 2.420258 1.457521 13 C 5.060948 2.381910 4.152143 2.432562 2.948529 14 C 3.922671 4.124758 6.419239 2.830291 5.064089 15 C 1.768414 4.156295 7.868141 3.051164 4.331108 16 C 5.262024 1.362935 3.601431 3.752408 3.507603 17 C 6.304758 3.629553 3.624867 2.762253 3.700261 18 C 2.554110 6.270628 10.021873 4.438578 5.673572 19 C 6.562634 2.344012 2.353351 4.887378 4.553198 20 C 7.443739 4.124142 2.363653 4.154550 4.703166 21 C 6.040302 3.854916 6.158917 4.231809 1.348277 22 C 1.725341 6.027523 10.194667 5.194037 5.924045 23 C 7.528996 3.603092 1.347554 5.014557 5.039084 24 C 4.000200 7.646908 11.182940 5.224214 6.605919 25 C 7.162552 5.424817 6.705335 4.054515 2.100053 26 C 4.728714 8.740861 12.489900 6.598256 7.742533 27 C 4.998090 8.071706 11.126980 4.929050 6.661226 28 C 6.106198 10.015211 13.596683 7.515781 8.748164 29 C 6.318781 9.435035 12.351253 6.096345 7.803822 30 C 6.797945 10.335363 13.541431 7.306988 8.782687 31 C 8.226188 11.726860 14.804112 8.530752 10.013839 32 H 2.780797 2.352867 6.087541 3.314694 4.138493 33 H 3.350584 3.896479 7.469973 2.607297 2.077636 34 H 3.478968 2.311150 6.368926 3.366562 2.063606 35 H 4.396467 4.980105 6.979079 2.542102 5.225150 36 H 4.792102 3.943323 5.488909 3.115342 5.218964 37 H 3.806499 4.631698 7.103102 3.860316 5.974539 38 H 5.275709 4.629967 6.437363 0.978169 2.461923 39 H 6.520876 4.506371 4.508647 2.340191 3.892732 40 H 6.956317 2.578440 2.616286 5.859119 5.252494 41 H 8.400493 5.207706 2.603281 4.774851 5.498396 42 H 5.943512 3.477327 6.170072 4.903618 2.136801 43 H 2.457703 6.840123 11.153975 6.241682 6.757530 44 H 8.097608 6.429516 7.215255 4.653091 3.141568 45 H 4.459114 8.717674 12.725435 7.100773 8.003347 46 H 4.927061 7.453209 10.206866 3.994673 6.000133 47 H 6.805341 10.872834 14.588756 8.556427 9.657726 48 H 7.141098 9.909921 12.471500 6.241305 8.095651 6 7 8 9 10 6 N 0.000000 7 N 5.093530 0.000000 8 N 6.961415 2.263460 0.000000 9 N 7.633822 10.645451 12.618545 0.000000 10 C 3.242063 3.009458 4.532785 10.401378 0.000000 11 C 2.504653 4.492251 5.983593 10.077925 1.572572 12 C 3.571852 2.446598 3.625796 10.414230 1.555440 13 C 4.693976 3.473772 4.461354 11.858897 1.542547 14 C 3.050917 5.430359 7.081236 10.145694 2.570484 15 C 1.298522 4.924527 6.528246 8.895670 2.577116 16 C 5.538883 4.359611 4.741094 12.954794 2.585476 17 C 5.533455 3.767936 4.794589 12.268799 2.560080 18 C 1.384482 6.013554 7.771611 6.883797 4.469153 19 C 6.874813 5.290675 5.304592 14.260846 3.879741 20 C 6.871029 4.800300 5.349263 13.630374 3.857880 21 C 6.053018 2.209451 1.326373 12.226620 3.630177 22 C 2.320411 6.532687 7.996779 7.796303 4.857296 23 C 7.427160 5.449675 5.566536 14.545379 4.347072 24 C 2.462384 6.702424 8.591344 5.409618 5.570974 25 C 6.403019 1.327290 1.358587 11.665890 4.163628 26 C 3.756094 7.888471 9.664390 4.843425 6.867048 27 C 2.839611 6.479620 8.551053 4.846301 5.620199 28 C 4.893011 8.731391 10.572201 3.518412 7.962725 29 C 4.227704 7.477677 9.561301 3.520832 6.911933 30 C 5.089818 8.554426 10.531745 2.596289 7.990112 31 C 6.487957 9.677527 11.657511 1.164061 9.307778 32 H 3.334862 5.009429 6.145023 10.967465 2.150460 33 H 2.939580 2.744344 4.173029 9.430497 2.165876 34 H 4.053540 3.318415 3.932436 11.099431 2.198723 35 H 2.827892 5.331677 7.221831 9.366170 2.847012 36 H 4.087787 5.565911 7.050249 11.111860 2.785897 37 H 3.283084 6.432249 8.038556 10.195493 3.518540 38 H 3.792792 1.953299 4.091851 9.708376 1.947438 39 H 5.313934 3.612974 5.023654 11.576743 2.721312 40 H 7.601400 6.122323 5.855727 15.094158 4.741124 41 H 7.617957 5.377326 5.938460 14.050891 4.728100 42 H 6.404556 3.239073 2.153047 12.839072 4.034589 43 H 3.363310 7.399777 8.747631 7.766269 5.879735 44 H 7.110038 2.106045 2.153229 11.818401 5.001060 45 H 4.118868 8.315619 9.935328 5.643752 7.165702 46 H 2.457853 5.730472 7.888490 5.664607 4.832664 47 H 5.859359 9.684046 11.447464 3.498960 8.944195 48 H 4.855518 7.598117 9.743139 3.503330 7.230751 11 12 13 14 15 11 C 0.000000 12 C 2.561945 0.000000 13 C 2.541734 2.545780 0.000000 14 C 1.539785 3.928232 3.097051 0.000000 15 C 1.512069 2.925372 3.897482 2.497932 0.000000 16 C 3.175740 3.117950 1.398068 3.851818 4.508612 17 C 3.588088 3.660903 1.400507 3.653682 4.948343 18 C 3.693450 4.465050 5.945979 4.303608 2.231916 19 C 4.457485 4.424213 2.458027 4.873460 5.848200 20 C 4.763761 4.828369 2.447293 4.711065 6.200787 21 C 4.942330 2.548003 3.666377 6.172119 5.466667 22 C 3.934295 4.628931 6.237623 4.770268 2.452588 23 C 5.091892 5.111254 2.804597 5.211597 6.555257 24 C 4.958845 5.571270 7.078841 5.361068 3.596309 25 C 5.687055 3.496563 4.292186 6.628287 6.184877 26 C 6.194833 6.720841 8.380496 6.636790 4.748945 27 C 5.236454 5.801943 7.085605 5.413016 4.132000 28 C 7.387252 7.840653 9.482634 7.716154 5.997728 29 C 6.601112 7.066074 8.355524 6.688129 5.520496 30 C 7.570071 7.999310 9.479716 7.746280 6.328615 31 C 8.947112 9.319331 10.779569 9.056231 7.742211 32 H 1.093523 2.836289 2.640820 2.156519 2.111282 33 H 2.804257 1.091911 3.479772 4.161035 2.588188 34 H 2.782202 1.089268 2.838850 4.260798 3.142462 35 H 2.173510 4.204660 3.569029 1.090494 2.758299 36 H 2.180729 4.267356 2.727088 1.092706 3.453390 37 H 2.171327 4.724896 4.037060 1.093341 2.723252 38 H 3.237246 2.423536 2.760327 3.798794 3.772645 39 H 3.777564 3.894077 2.133403 3.662453 4.980004 40 H 5.166281 5.106322 3.433366 5.649081 6.483909 41 H 5.647550 5.736634 3.432430 5.416214 7.060692 42 H 5.131712 2.886979 3.964231 6.447881 5.650368 43 H 4.968746 5.514769 7.241791 5.807104 3.512377 44 H 6.537345 4.480425 5.095195 7.348035 7.024009 45 H 6.383731 6.911043 8.652885 6.939681 4.881422 46 H 4.581188 5.193215 6.236646 4.657167 3.721229 47 H 8.327684 8.747949 10.468234 8.689243 6.895413 48 H 7.060982 7.486169 8.598592 7.018711 6.148428 16 17 18 19 20 16 C 0.000000 17 C 2.375436 0.000000 18 C 6.672007 6.867452 0.000000 19 C 1.387596 2.790733 8.034068 0.000000 20 C 2.761532 1.394674 8.202574 2.429823 0.000000 21 C 3.808007 4.352858 6.842117 4.575989 5.044383 22 C 6.694332 7.347771 1.374772 8.045418 8.610671 23 C 2.371685 2.392370 8.691308 1.389834 1.388846 24 C 7.944347 7.846316 1.474384 9.300527 9.217597 25 C 4.957828 4.416446 7.273249 5.642889 5.158785 26 C 9.163357 9.210014 2.517833 10.532427 10.577188 27 C 8.139158 7.622579 2.489680 9.448847 8.999850 28 C 10.358097 10.204135 3.790155 11.721003 11.585720 29 C 9.460650 8.791669 3.771906 10.754050 10.159819 30 C 10.500005 10.024916 4.287529 11.830301 11.404568 31 C 11.846541 11.243700 5.719741 13.163074 12.614611 32 H 2.750555 3.860904 4.322987 3.979598 4.827986 33 H 4.150103 4.513238 3.634306 5.486159 5.771270 34 H 2.901559 4.137822 4.799713 4.180353 5.133000 35 H 4.584459 3.871048 4.123101 5.608257 5.025441 36 H 3.394525 3.027787 5.370717 4.179603 3.873967 37 H 4.565903 4.654156 4.315003 5.529730 5.601673 38 H 4.049824 2.936556 4.960880 5.112657 4.260987 39 H 3.355567 1.083146 6.668440 3.873823 2.150885 40 H 2.155717 3.873651 8.678469 1.082974 3.415672 41 H 3.845258 2.168375 8.976527 3.404631 1.083821 42 H 3.730196 4.832143 7.114917 4.423427 5.401098 43 H 7.615193 8.389205 2.218639 8.954226 9.638033 44 H 5.849051 4.977096 7.979781 6.433505 5.629898 45 H 9.291070 9.604205 2.749717 10.660617 10.944015 46 H 7.374463 6.661166 2.676666 8.640951 8.028374 47 H 11.290825 11.235095 4.665158 12.661687 12.614875 48 H 9.795187 8.868921 4.638922 11.035684 10.206018 21 22 23 24 25 21 C 0.000000 22 C 6.929615 0.000000 23 C 5.120286 8.891682 0.000000 24 C 7.810475 2.545994 9.846363 0.000000 25 C 2.096705 7.723344 5.706780 7.936255 0.000000 26 C 8.871871 3.039312 11.152738 1.406629 9.069552 27 C 7.937605 3.785899 9.804506 1.406235 7.703062 28 C 9.892464 4.425335 12.258412 2.431640 9.873030 29 C 9.061102 4.970757 11.040881 2.431514 8.629517 30 C 9.985478 5.236663 12.215873 2.813332 9.679171 31 C 11.202752 6.645264 13.488628 4.245559 10.742847 32 H 4.987569 4.229414 4.850238 5.704848 6.083213 33 H 3.210828 3.872981 6.152109 4.641855 3.882524 34 H 2.657481 4.649627 5.123541 6.050061 4.151618 35 H 6.445176 4.885226 5.765523 4.930286 6.573468 36 H 6.206673 5.795414 4.356243 6.425351 6.646979 37 H 7.052438 4.632311 5.965374 5.385095 7.644423 38 H 3.708975 5.719931 5.164631 5.634698 3.179986 39 H 4.731917 7.339070 3.378202 7.478656 4.354204 40 H 5.083939 8.538254 2.164780 10.009198 6.386265 41 H 5.828726 9.486387 2.146068 9.896983 5.629148 42 H 1.080812 6.995616 5.201511 8.200870 3.155584 43 H 7.676024 1.079827 9.863740 2.953118 8.537734 44 H 3.141189 8.543432 6.308908 8.500536 1.081064 45 H 9.050480 2.742640 11.397758 2.166813 9.475800 46 H 7.318927 4.049076 8.899207 2.149084 6.976979 47 H 10.754619 5.085485 13.249168 3.414303 10.795226 48 H 9.364774 5.911612 11.191367 3.414222 8.701577 26 27 28 29 30 26 C 0.000000 27 C 2.418574 0.000000 28 C 1.387705 2.793976 0.000000 29 C 2.793085 1.388757 2.429790 0.000000 30 C 2.418941 2.419389 1.406227 1.405059 0.000000 31 C 3.728096 3.729872 2.459654 2.460632 1.432228 32 H 6.831791 6.155655 8.101001 7.537621 8.417956 33 H 5.740817 4.922378 6.832610 6.158664 7.020227 34 H 7.092442 6.488141 8.303992 7.792777 8.621432 35 H 6.265207 4.729300 7.210043 5.918145 7.068584 36 H 7.718578 6.401487 8.782209 7.645360 8.757988 37 H 6.540590 5.592830 7.645900 6.849247 7.788285 38 H 6.970735 5.262602 7.816079 6.333118 7.545402 39 H 8.871733 7.075648 9.758267 8.152267 9.445128 40 H 11.181906 10.266892 12.419558 11.599571 12.619329 41 H 11.281375 9.550731 12.218301 10.634004 11.930846 42 H 9.194140 8.491343 10.296158 9.671908 10.521256 43 H 2.930454 4.329570 4.269561 5.332832 5.315950 44 H 9.631066 8.116457 10.321054 8.918317 9.999862 45 H 1.084680 3.408095 2.132885 3.877661 3.394789 46 H 3.396800 1.083337 3.877251 2.149538 3.404345 47 H 2.149331 3.878442 1.084476 3.412036 2.160581 48 H 3.877655 2.150152 3.412150 1.084577 2.159343 31 32 33 34 35 31 C 0.000000 32 H 9.821225 0.000000 33 H 8.335964 3.267878 0.000000 34 H 9.980919 2.630483 1.779217 0.000000 35 H 8.314011 3.063900 4.268784 4.764235 0.000000 36 H 10.041439 2.503733 4.731947 4.557501 1.775867 37 H 9.103139 2.482304 4.865466 4.902883 1.774200 38 H 8.709095 4.050750 2.606487 3.473682 3.496343 39 H 10.595070 4.318892 4.553543 4.597175 3.563283 40 H 13.978939 4.506049 6.160843 4.659472 6.478330 41 H 13.078784 5.806002 6.626851 6.133503 5.586026 42 H 11.785467 4.949922 3.595791 2.559328 6.877255 43 H 6.654188 5.163565 4.723335 5.440272 5.937940 44 H 10.964179 7.016683 4.777980 5.204088 7.174885 45 H 4.590601 6.866507 5.952682 7.120991 6.727013 46 H 4.607315 5.585992 4.430388 5.978550 3.876157 47 H 2.679955 8.980025 7.723415 9.145871 8.227901 48 H 2.681628 8.063759 6.641885 8.309283 6.135310 36 37 38 39 40 36 H 0.000000 37 H 1.772049 0.000000 38 H 4.005762 4.832795 0.000000 39 H 3.172385 4.719594 2.449875 0.000000 40 H 4.984229 6.176511 6.089004 4.956706 0.000000 41 H 4.538797 6.305732 4.810773 2.502535 4.303050 42 H 6.468827 7.227738 4.536358 5.387755 4.714282 43 H 6.827235 5.587307 6.720317 8.402148 9.378634 44 H 7.337075 8.395098 3.707514 4.752263 7.211603 45 H 8.026283 6.747539 7.504072 9.377287 11.220984 46 H 5.574019 4.984417 4.347065 6.057685 9.512099 47 H 9.766599 8.557754 8.847974 10.815832 13.322058 48 H 7.892411 7.264983 6.409163 8.123154 11.939677 41 42 43 44 45 41 H 0.000000 42 H 6.274320 0.000000 43 H 10.532742 7.670523 0.000000 44 H 5.916187 4.171014 9.359265 0.000000 45 H 11.718500 9.250072 2.269354 10.119653 0.000000 46 H 8.533201 7.937393 4.799428 7.366718 4.300795 47 H 13.268936 11.110983 4.719401 11.249563 2.455975 48 H 10.577272 10.066146 6.353884 8.869905 4.962206 46 47 48 46 H 0.000000 47 H 4.961724 0.000000 48 H 2.481983 4.307444 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693426 0.0623281 0.0590562 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1768765109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000008 -0.000023 -0.000011 Rot= 1.000000 -0.000016 -0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1630 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2262 2160. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549785 A.U. after 6 cycles NFock= 6 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 -0.000004656 0.000000971 -0.000009362 2 9 0.000003236 -0.000001817 0.000000859 3 9 -0.000003658 -0.000000643 -0.000000674 4 8 0.000000074 0.000002638 -0.000003163 5 7 0.000002341 0.000011164 0.000023316 6 7 -0.000004133 -0.000001601 0.000011781 7 7 0.000006700 0.000005239 -0.000001319 8 7 0.000016288 -0.000000396 0.000004110 9 7 -0.000011816 -0.000002112 0.000005479 10 6 -0.000005117 -0.000010141 0.000012220 11 6 0.000000443 0.000007060 -0.000008328 12 6 -0.000002845 -0.000002362 -0.000010823 13 6 0.000001359 0.000000658 -0.000014104 14 6 -0.000000470 -0.000001177 -0.000003333 15 6 0.000006169 -0.000002316 0.000003823 16 6 0.000003016 -0.000001440 0.000006581 17 6 0.000002423 0.000001695 0.000002134 18 6 0.000000281 0.000003946 -0.000001173 19 6 -0.000008065 -0.000000881 -0.000006256 20 6 -0.000006880 -0.000001543 0.000002349 21 6 -0.000008665 -0.000013456 -0.000014509 22 6 0.000001815 -0.000004785 -0.000000756 23 6 0.000010564 0.000002033 0.000002137 24 6 0.000003550 -0.000000987 -0.000001777 25 6 -0.000013162 -0.000005629 -0.000001359 26 6 0.000002545 0.000005695 -0.000008742 27 6 -0.000001111 -0.000001051 -0.000002254 28 6 -0.000014375 -0.000002574 -0.000002748 29 6 0.000003017 -0.000002033 0.000010325 30 6 -0.000000995 0.000001741 -0.000001466 31 6 0.000017033 0.000006782 -0.000008617 32 1 0.000001187 -0.000002864 0.000004690 33 1 0.000001163 -0.000001046 -0.000002841 34 1 -0.000002943 -0.000000260 0.000004032 35 1 -0.000000510 0.000002327 0.000001502 36 1 -0.000001186 0.000000132 -0.000002844 37 1 0.000000081 -0.000001184 -0.000002331 38 1 0.000000943 0.000003049 -0.000000658 39 1 0.000002626 0.000001728 0.000001727 40 1 0.000001764 -0.000001042 0.000000482 41 1 0.000000244 0.000001019 0.000000840 42 1 -0.000001471 0.000002990 0.000005742 43 1 0.000003058 -0.000002114 -0.000001423 44 1 -0.000001143 0.000002168 0.000003082 45 1 -0.000000113 -0.000001301 0.000005216 46 1 -0.000001058 0.000001126 -0.000000046 47 1 0.000002488 0.000000183 0.000000664 48 1 -0.000000035 0.000002412 -0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023316 RMS 0.000005607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013351 RMS 0.000002803 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.73D-08 DEPred=-1.37D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.82D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00243 0.00378 0.00407 0.00634 Eigenvalues --- 0.00720 0.00954 0.01177 0.01445 0.01528 Eigenvalues --- 0.01605 0.01738 0.01855 0.01906 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02106 0.02117 Eigenvalues --- 0.02128 0.02130 0.02140 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02348 0.02430 0.02460 0.02834 0.02936 Eigenvalues --- 0.03766 0.04289 0.04826 0.05027 0.05295 Eigenvalues --- 0.05531 0.05624 0.05802 0.05884 0.06449 Eigenvalues --- 0.07120 0.08121 0.08213 0.09414 0.12893 Eigenvalues --- 0.14668 0.15887 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16054 0.16106 0.16166 0.16418 0.17087 Eigenvalues --- 0.18024 0.19007 0.20187 0.21930 0.22274 Eigenvalues --- 0.22632 0.23300 0.23445 0.23748 0.24102 Eigenvalues --- 0.24291 0.24685 0.24894 0.24970 0.25000 Eigenvalues --- 0.25093 0.25356 0.25695 0.25770 0.26176 Eigenvalues --- 0.26981 0.27339 0.28413 0.28980 0.29772 Eigenvalues --- 0.30860 0.32345 0.32707 0.33507 0.34422 Eigenvalues --- 0.34526 0.34629 0.34639 0.34818 0.35178 Eigenvalues --- 0.35265 0.35432 0.35438 0.35529 0.35611 Eigenvalues --- 0.35628 0.35669 0.35820 0.35960 0.36059 Eigenvalues --- 0.36512 0.40605 0.40905 0.41152 0.41895 Eigenvalues --- 0.42450 0.42752 0.43724 0.44992 0.45544 Eigenvalues --- 0.46089 0.46210 0.46671 0.46924 0.47040 Eigenvalues --- 0.47388 0.47865 0.48856 0.48905 0.51480 Eigenvalues --- 0.51967 0.53052 0.54354 0.56424 0.59174 Eigenvalues --- 0.61437 0.65241 1.27068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.41702252D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099642 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34182 -0.00001 0.00013 -0.00004 0.00010 3.34191 R2 3.26042 0.00000 -0.00004 0.00001 -0.00003 3.26039 R3 2.57557 0.00000 0.00002 -0.00000 0.00002 2.57559 R4 2.54651 0.00000 0.00000 0.00000 0.00000 2.54651 R5 2.67169 0.00001 -0.00005 0.00002 -0.00003 2.67166 R6 1.84847 0.00000 -0.00002 0.00001 -0.00001 1.84846 R7 2.57436 0.00001 -0.00003 0.00001 -0.00002 2.57434 R8 2.75432 0.00000 -0.00002 0.00002 -0.00001 2.75431 R9 2.54787 -0.00001 0.00001 -0.00000 0.00000 2.54788 R10 2.45385 -0.00001 -0.00003 -0.00000 -0.00003 2.45382 R11 2.61629 -0.00000 0.00006 -0.00002 0.00004 2.61633 R12 2.50821 -0.00000 -0.00002 0.00001 -0.00001 2.50820 R13 2.50648 -0.00000 0.00001 -0.00001 0.00000 2.50648 R14 2.56736 -0.00001 0.00005 -0.00002 0.00003 2.56738 R15 2.19976 -0.00001 0.00001 -0.00001 0.00000 2.19976 R16 2.97173 -0.00000 0.00001 -0.00000 0.00001 2.97174 R17 2.93936 -0.00000 0.00001 0.00000 0.00001 2.93936 R18 2.91499 -0.00001 0.00001 -0.00002 -0.00001 2.91498 R19 2.90977 0.00000 -0.00003 0.00001 -0.00001 2.90976 R20 2.85740 0.00000 -0.00003 0.00001 -0.00002 2.85738 R21 2.06646 0.00000 0.00001 -0.00000 0.00001 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05842 0.00000 -0.00001 0.00001 0.00000 2.05842 R24 2.64196 0.00000 -0.00007 0.00002 -0.00005 2.64192 R25 2.64657 -0.00001 0.00005 -0.00002 0.00003 2.64661 R26 2.06073 -0.00000 0.00001 -0.00000 0.00001 2.06074 R27 2.06491 0.00000 0.00001 -0.00000 0.00001 2.06492 R28 2.06611 0.00000 0.00001 -0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00003 -0.00001 0.00003 2.62220 R30 2.63555 0.00000 -0.00003 0.00001 -0.00002 2.63553 R31 2.04685 0.00000 -0.00001 0.00001 -0.00000 2.04685 R32 2.59794 -0.00000 -0.00002 0.00001 -0.00001 2.59793 R33 2.78618 0.00000 -0.00002 0.00001 -0.00001 2.78617 R34 2.62641 -0.00000 -0.00004 0.00001 -0.00003 2.62637 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62454 -0.00000 0.00004 -0.00001 0.00003 2.62457 R37 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R40 2.65814 -0.00000 0.00000 0.00000 0.00000 2.65814 R41 2.65740 -0.00000 -0.00002 0.00001 -0.00001 2.65739 R42 2.04291 0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.62238 -0.00001 0.00002 -0.00002 0.00001 2.62239 R44 2.04975 0.00001 -0.00000 0.00001 0.00000 2.04975 R45 2.62437 0.00000 0.00001 -0.00001 0.00000 2.62437 R46 2.04721 0.00000 0.00001 -0.00000 0.00000 2.04721 R47 2.65738 -0.00000 -0.00002 0.00001 -0.00001 2.65737 R48 2.04936 0.00000 -0.00001 0.00001 -0.00000 2.04936 R49 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R50 2.04955 0.00000 -0.00001 0.00001 -0.00001 2.04955 R51 2.70652 0.00001 0.00001 0.00000 0.00001 2.70653 A1 1.55623 0.00000 -0.00001 -0.00000 -0.00001 1.55621 A2 1.87819 0.00000 0.00004 0.00001 0.00005 1.87824 A3 2.10024 -0.00001 -0.00006 0.00002 -0.00004 2.10019 A4 1.90587 -0.00000 0.00002 -0.00002 0.00001 1.90587 A5 2.27685 0.00001 0.00004 -0.00000 0.00004 2.27688 A6 1.96426 0.00001 0.00003 -0.00000 0.00003 1.96429 A7 1.79179 -0.00000 0.00001 -0.00000 0.00001 1.79179 A8 1.79212 0.00001 0.00000 -0.00001 -0.00001 1.79211 A9 1.87033 0.00000 0.00002 -0.00001 0.00001 1.87034 A10 1.90422 -0.00000 0.00001 0.00003 0.00003 1.90426 A11 1.93143 0.00000 0.00003 -0.00002 0.00000 1.93143 A12 1.91943 0.00001 -0.00005 0.00003 -0.00002 1.91941 A13 1.90862 -0.00000 -0.00004 0.00000 -0.00003 1.90859 A14 1.92895 -0.00000 0.00003 -0.00003 0.00000 1.92895 A15 1.94350 -0.00001 0.00004 -0.00003 0.00001 1.94351 A16 1.97771 0.00000 -0.00002 0.00002 0.00000 1.97771 A17 1.85238 0.00000 -0.00003 0.00002 -0.00001 1.85237 A18 1.91752 0.00000 -0.00000 0.00001 0.00000 1.91753 A19 1.89847 0.00000 -0.00003 0.00002 -0.00002 1.89846 A20 1.87019 -0.00000 0.00004 -0.00003 0.00001 1.87020 A21 1.95478 0.00000 0.00002 -0.00000 0.00001 1.95480 A22 1.89036 -0.00000 -0.00004 0.00002 -0.00002 1.89034 A23 1.87385 -0.00000 0.00005 -0.00003 0.00002 1.87386 A24 1.89416 -0.00000 -0.00001 0.00001 -0.00001 1.89415 A25 1.94178 0.00000 0.00002 -0.00001 0.00001 1.94179 A26 1.90792 0.00000 -0.00003 0.00002 -0.00001 1.90791 A27 2.14718 -0.00001 0.00007 -0.00004 0.00003 2.14721 A28 2.10856 0.00001 -0.00003 0.00001 -0.00001 2.10855 A29 2.02743 0.00000 -0.00004 0.00002 -0.00002 2.02741 A30 1.92476 -0.00000 0.00004 -0.00002 0.00002 1.92478 A31 1.93245 0.00000 0.00001 -0.00000 0.00001 1.93246 A32 1.91883 0.00000 0.00001 0.00000 0.00001 1.91884 A33 1.90003 0.00000 -0.00002 0.00000 -0.00001 1.90001 A34 1.89659 0.00000 -0.00005 0.00002 -0.00003 1.89656 A35 1.89041 -0.00000 -0.00000 0.00000 -0.00000 1.89041 A36 1.97864 -0.00000 -0.00003 0.00001 -0.00002 1.97862 A37 2.10725 0.00000 -0.00005 0.00001 -0.00005 2.10720 A38 2.19679 -0.00000 0.00009 -0.00002 0.00007 2.19686 A39 2.08106 -0.00000 -0.00002 0.00001 -0.00001 2.08105 A40 2.04032 0.00000 -0.00002 0.00001 -0.00001 2.04030 A41 2.16181 -0.00000 0.00004 -0.00002 0.00002 2.16183 A42 2.13310 -0.00000 0.00001 -0.00001 -0.00000 2.13310 A43 2.05667 -0.00000 0.00003 -0.00001 0.00002 2.05669 A44 2.09338 0.00000 -0.00004 0.00002 -0.00002 2.09337 A45 1.99809 -0.00000 -0.00003 0.00000 -0.00003 1.99805 A46 2.07512 -0.00000 -0.00000 -0.00000 -0.00001 2.07511 A47 2.20997 0.00000 0.00004 0.00000 0.00004 2.21001 A48 2.04692 -0.00000 -0.00000 -0.00000 -0.00001 2.04691 A49 2.11221 -0.00000 -0.00003 0.00000 -0.00003 2.11219 A50 2.12405 0.00000 0.00003 0.00000 0.00003 2.12409 A51 2.06849 0.00000 0.00001 -0.00000 0.00001 2.06850 A52 2.12153 -0.00000 -0.00001 0.00000 -0.00001 2.12153 A53 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 -0.00002 0.00002 -0.00000 1.93040 A55 2.14372 0.00001 -0.00004 0.00002 -0.00003 2.14370 A56 2.20904 -0.00000 0.00006 -0.00003 0.00003 2.20907 A57 1.92754 -0.00000 0.00005 -0.00001 0.00004 1.92758 A58 2.10509 0.00000 -0.00006 0.00001 -0.00005 2.10504 A59 2.25055 -0.00000 0.00001 -0.00000 0.00001 2.25056 A60 2.06925 -0.00000 0.00003 -0.00001 0.00002 2.06927 A61 2.08532 -0.00000 -0.00001 -0.00000 -0.00001 2.08531 A62 2.12861 0.00000 -0.00002 0.00001 -0.00001 2.12860 A63 2.12619 -0.00000 0.00004 -0.00001 0.00002 2.12622 A64 2.08713 0.00000 -0.00000 0.00001 0.00000 2.08714 A65 2.06986 -0.00000 -0.00003 0.00001 -0.00003 2.06983 A66 2.00457 -0.00000 -0.00001 0.00001 -0.00000 2.00457 A67 2.12286 0.00000 0.00003 -0.00000 0.00002 2.12288 A68 2.15575 -0.00000 -0.00001 -0.00001 -0.00002 2.15573 A69 2.11121 0.00000 0.00001 -0.00000 0.00001 2.11121 A70 2.09978 -0.00000 0.00003 0.00000 0.00003 2.09981 A71 2.07218 -0.00000 -0.00004 -0.00000 -0.00004 2.07214 A72 2.11019 -0.00000 0.00004 -0.00001 0.00003 2.11022 A73 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0.00000 -0.00022 0.00011 -0.00010 -3.12148 D61 1.05779 0.00000 -0.00023 0.00012 -0.00011 1.05768 D62 -1.03039 0.00000 -0.00024 0.00012 -0.00012 -1.03051 D63 1.96539 0.00000 0.00012 0.00004 0.00016 1.96556 D64 -1.21297 0.00000 0.00018 -0.00000 0.00018 -1.21279 D65 -2.13155 -0.00000 0.00016 0.00002 0.00018 -2.13137 D66 0.97327 -0.00000 0.00022 -0.00002 0.00020 0.97347 D67 -0.07183 0.00000 0.00015 0.00002 0.00017 -0.07166 D68 3.03299 0.00000 0.00021 -0.00002 0.00018 3.03317 D69 0.00078 -0.00000 0.00010 -0.00006 0.00004 0.00082 D70 -3.14010 -0.00000 0.00007 -0.00004 0.00003 -3.14007 D71 3.13602 -0.00000 0.00002 -0.00000 0.00002 3.13604 D72 -0.00486 0.00000 -0.00000 0.00002 0.00001 -0.00485 D73 3.13970 0.00000 -0.00009 0.00005 -0.00003 3.13967 D74 0.00604 -0.00000 -0.00011 0.00006 -0.00005 0.00598 D75 0.00431 0.00000 -0.00001 -0.00000 -0.00002 0.00430 D76 -3.12935 -0.00000 -0.00004 0.00000 -0.00004 -3.12939 D77 -3.13898 0.00000 -0.00000 -0.00000 -0.00001 -3.13899 D78 0.00281 0.00000 0.00001 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0.00001 -0.00002 -3.13999 D97 3.14109 0.00000 -0.00002 0.00002 0.00000 3.14110 D98 -0.00228 -0.00000 0.00001 0.00000 0.00001 -0.00227 D99 -0.00143 0.00000 -0.00001 0.00001 0.00000 -0.00143 D100 3.13838 0.00000 0.00002 -0.00001 0.00001 3.13839 D101 -3.13675 -0.00000 -0.00008 -0.00003 -0.00012 -3.13686 D102 0.01149 -0.00000 -0.00021 -0.00005 -0.00026 0.01123 D103 0.00396 -0.00000 -0.00012 -0.00001 -0.00012 0.00384 D104 -3.13098 -0.00000 -0.00024 -0.00002 -0.00027 -3.13125 D105 3.13751 0.00000 0.00006 0.00003 0.00010 3.13761 D106 -0.00206 0.00000 0.00007 0.00003 0.00010 -0.00196 D107 -0.00322 0.00000 0.00010 0.00001 0.00010 -0.00312 D108 3.14039 0.00000 0.00010 0.00001 0.00011 3.14050 D109 -0.00205 0.00000 0.00005 0.00001 0.00006 -0.00199 D110 -3.14046 -0.00000 -0.00001 -0.00001 -0.00001 -3.14048 D111 3.13300 0.00000 0.00017 0.00003 0.00020 3.13320 D112 -0.00541 0.00000 0.00012 0.00001 0.00013 -0.00528 D113 0.00058 -0.00000 -0.00001 -0.00001 -0.00002 0.00056 D114 -3.13998 -0.00000 -0.00003 -0.00000 -0.00003 -3.14001 D115 3.14012 -0.00000 -0.00002 -0.00001 -0.00002 3.14010 D116 -0.00044 -0.00000 -0.00004 -0.00000 -0.00004 -0.00047 D117 -0.00066 0.00000 0.00004 -0.00001 0.00003 -0.00063 D118 -3.14112 -0.00000 0.00001 -0.00001 -0.00001 -3.14113 D119 3.13777 0.00000 0.00009 0.00000 0.00010 3.13786 D120 -0.00270 0.00000 0.00006 0.00000 0.00006 -0.00264 D121 0.00139 -0.00000 -0.00006 0.00001 -0.00005 0.00134 D122 -3.14133 0.00000 -0.00002 0.00001 -0.00001 -3.14134 D123 -3.14123 -0.00000 -0.00004 0.00000 -0.00003 -3.14126 D124 -0.00077 0.00000 -0.00000 0.00001 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006593 0.000006 NO RMS Displacement 0.000996 0.000004 NO Predicted change in Energy=-1.708516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754254 -1.796218 2.574024 2 9 0 -3.572891 -1.098231 1.758738 3 9 0 -7.054683 -1.117912 -1.393921 4 8 0 -0.881674 0.252835 -1.295593 5 7 0 -2.102348 2.062095 0.695696 6 7 0 1.546524 -1.029274 0.246104 7 7 0 -1.784521 2.764235 -0.427601 8 7 0 -3.431690 3.813717 0.716378 9 7 0 8.648545 1.035448 -1.644297 10 6 0 -1.568373 -0.225239 -0.156003 11 6 0 -0.895465 -1.586064 0.254294 12 6 0 -1.422658 0.808482 0.997078 13 6 0 -3.056911 -0.468106 -0.479585 14 6 0 -0.814782 -2.554282 -0.940259 15 6 0 0.474834 -1.414388 0.870030 16 6 0 -3.985701 -0.889172 0.476749 17 6 0 -3.548948 -0.279712 -1.777227 18 6 0 2.658905 -1.000322 1.069888 19 6 0 -5.327580 -1.114507 0.204633 20 6 0 -4.888218 -0.492819 -2.102847 21 6 0 -3.085935 2.704914 1.356905 22 6 0 2.416864 -1.384054 2.367635 23 6 0 -5.756415 -0.906782 -1.100949 24 6 0 3.952226 -0.572626 0.505808 25 6 0 -2.612552 3.799815 -0.367419 26 6 0 5.139836 -0.614357 1.258434 27 6 0 4.011609 -0.107357 -0.819895 28 6 0 6.346681 -0.202131 0.711322 29 6 0 5.214283 0.306738 -1.377347 30 6 0 6.393593 0.263451 -0.614758 31 6 0 7.637246 0.689285 -1.183337 32 1 0 -1.540558 -2.025228 1.020317 33 1 0 -0.361180 1.019904 1.141425 34 1 0 -1.843374 0.425748 1.926066 35 1 0 -0.159652 -2.148743 -1.711963 36 1 0 -1.805433 -2.721566 -1.369955 37 1 0 -0.415136 -3.517882 -0.612909 38 1 0 -1.054038 1.213276 -1.363774 39 1 0 -2.850054 0.035266 -2.542432 40 1 0 -6.007943 -1.438747 0.982326 41 1 0 -5.257499 -0.343714 -3.110848 42 1 0 -3.505700 2.338755 2.283123 43 1 0 3.105192 -1.443473 3.197515 44 1 0 -2.617581 4.566753 -1.129309 45 1 0 5.127733 -0.977321 2.280512 46 1 0 3.099046 -0.074827 -1.402811 47 1 0 7.255868 -0.239971 1.301264 48 1 0 5.247851 0.665124 -2.400447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458258 0.000000 3 F 8.785453 4.697076 0.000000 4 O 4.674271 4.289169 6.324133 0.000000 5 N 5.155082 3.644204 6.245364 2.954437 0.000000 6 N 2.575870 5.338654 8.756614 3.149091 4.803432 7 N 6.021035 4.785080 6.616603 2.806363 1.362282 8 N 7.241847 5.023315 6.473052 4.819801 2.199036 9 N 9.387885 12.864554 15.852161 9.568655 11.050397 10 C 3.913518 2.906277 5.694638 1.413780 2.498483 11 C 2.854275 3.109653 6.393101 2.404972 3.867876 12 C 3.743015 2.973077 6.414637 2.420278 1.457517 13 C 5.060967 2.381887 4.152160 2.432547 2.948627 14 C 3.922591 4.124540 6.419138 2.830308 5.064101 15 C 1.768464 4.156181 7.868100 3.051174 4.331073 16 C 5.261984 1.362943 3.601441 3.752381 3.507839 17 C 6.304818 3.629545 3.624869 2.762233 3.700280 18 C 2.554128 6.270517 10.021875 4.438648 5.673442 19 C 6.562579 2.344022 2.353354 4.887370 4.553468 20 C 7.443753 4.124130 2.363660 4.154522 4.703244 21 C 6.040581 3.855193 6.158896 4.231690 1.348279 22 C 1.725325 6.027406 10.194623 5.194131 5.924069 23 C 7.528966 3.603087 1.347556 5.014549 5.039283 24 C 4.000215 7.646796 11.182949 5.224272 6.605731 25 C 7.162615 5.425279 6.705987 4.054443 2.100046 26 C 4.728732 8.740484 12.489790 6.598004 7.741402 27 C 4.998129 8.071916 11.127153 4.929528 6.662132 28 C 6.106227 10.014889 13.596590 7.515572 8.747174 29 C 6.318830 9.435221 12.351414 6.096743 7.804606 30 C 6.797993 10.335303 13.541470 7.307062 8.782564 31 C 8.226242 11.726815 14.804158 8.530831 10.013743 32 H 2.780757 2.352651 6.087475 3.314685 4.138502 33 H 3.350683 3.896494 7.470021 2.607367 2.077619 34 H 3.479174 2.311221 6.368905 3.366578 2.063616 35 H 4.396497 4.979914 6.978912 2.542097 5.225136 36 H 4.791997 3.943075 5.488798 3.115433 5.219050 37 H 3.806329 4.631505 7.103057 3.860314 5.974553 38 H 5.275720 4.630094 6.437630 0.978163 2.461882 39 H 6.521004 4.506371 4.508636 2.340185 3.892632 40 H 6.956191 2.578418 2.616324 5.859095 5.252783 41 H 8.400518 5.207693 2.603285 4.774816 5.498425 42 H 5.943890 3.477408 6.169642 4.903445 2.136787 43 H 2.457657 6.840034 11.153938 6.241841 6.757705 44 H 8.097614 6.430046 7.216184 4.653054 3.141564 45 H 4.459154 8.717094 12.725269 7.100336 8.001484 46 H 4.927113 7.453690 10.207170 3.995621 6.002055 47 H 6.805351 10.872346 14.588580 8.556057 9.656211 48 H 7.141147 9.910285 12.471754 6.241936 8.097102 6 7 8 9 10 6 N 0.000000 7 N 5.093177 0.000000 8 N 6.961202 2.263463 0.000000 9 N 7.633833 10.645089 12.618385 0.000000 10 C 3.242028 3.009558 4.532787 10.401431 0.000000 11 C 2.504674 4.492271 5.983610 10.077951 1.572576 12 C 3.571743 2.446554 3.625802 10.414293 1.555444 13 C 4.693948 3.474149 4.461479 11.858960 1.542542 14 C 3.051044 5.430455 7.081247 10.145758 2.570486 15 C 1.298505 4.924370 6.528217 8.895678 2.577114 16 C 5.538803 4.360095 4.741468 12.954813 2.585471 17 C 5.533493 3.768330 4.794578 12.268911 2.560081 18 C 1.384504 6.013185 7.771440 6.883818 4.469166 19 C 6.874757 5.291278 5.305061 14.260888 3.879754 20 C 6.871044 4.800811 5.349370 13.630474 3.857871 21 C 6.052909 2.209447 1.326373 12.226707 3.630107 22 C 2.320400 6.532479 7.996815 7.796373 4.857337 23 C 7.427144 5.450294 5.566878 14.545459 4.347082 24 C 2.462392 6.701952 8.591074 5.409646 5.570968 25 C 6.402688 1.327284 1.358600 11.665524 4.163659 26 C 3.756177 7.886972 9.662956 4.843422 6.866740 27 C 2.839530 6.480360 8.552055 4.846320 5.620574 28 C 4.893067 8.730002 10.570885 3.518397 7.962467 29 C 4.227645 7.478273 9.562187 3.520858 6.912243 30 C 5.089824 8.553976 10.531501 2.596293 7.990130 31 C 6.487962 9.677099 11.657287 1.164061 9.307803 32 H 3.334876 5.009485 6.145083 10.967485 2.150457 33 H 2.939399 2.744163 4.173019 9.430569 2.165875 34 H 4.053488 3.318394 3.932484 11.099531 2.198732 35 H 2.828122 5.331710 7.221772 9.366322 2.846994 36 H 4.087923 5.566190 7.050348 11.111979 2.785951 37 H 3.283166 6.432305 8.038591 10.195435 3.518554 38 H 3.792579 1.953330 4.091766 9.708267 1.947453 39 H 5.314045 3.613190 5.023429 11.576908 2.721325 40 H 7.601293 6.122928 5.856295 15.094152 4.741115 41 H 7.617994 5.377800 5.938473 14.051011 4.728085 42 H 6.404532 3.239061 2.153063 12.839350 4.034431 43 H 3.363308 7.399701 8.747852 7.766399 5.879830 44 H 7.109645 2.106052 2.153229 11.817822 5.001135 45 H 4.119050 8.313385 9.932989 5.643711 7.165199 46 H 2.457685 5.732411 7.890643 5.664624 4.833420 47 H 5.859434 9.682090 11.445452 3.498939 8.943773 48 H 4.855414 7.599516 9.744879 3.503373 7.231264 11 12 13 14 15 11 C 0.000000 12 C 2.561934 0.000000 13 C 2.541704 2.545780 0.000000 14 C 1.539777 3.928227 3.097014 0.000000 15 C 1.512059 2.925366 3.897452 2.497922 0.000000 16 C 3.175642 3.118006 1.398042 3.851653 4.508536 17 C 3.588120 3.660880 1.400524 3.653745 4.948362 18 C 3.693485 4.465000 5.945980 4.303717 2.231941 19 C 4.457406 4.424282 2.458033 4.873302 5.848135 20 C 4.763756 4.828356 2.447299 4.711063 6.200775 21 C 4.942307 2.548023 3.666278 6.172053 5.466696 22 C 3.934278 4.628992 6.237615 4.770234 2.452595 23 C 5.091850 5.111291 2.804612 5.211508 6.555218 24 C 4.958873 5.571192 7.078837 5.361197 3.596314 25 C 5.687056 3.496537 4.292457 6.628323 6.184751 26 C 6.194947 6.720053 8.380261 6.637397 4.749016 27 C 5.236395 5.802707 7.085896 5.412576 4.131943 28 C 7.387342 7.840002 9.482434 7.716663 5.997778 29 C 6.601059 7.066726 8.355777 6.687758 5.520448 30 C 7.570095 7.999304 9.479741 7.746370 6.328621 31 C 8.947131 9.319350 10.779602 9.056302 7.742215 32 H 1.093527 2.836257 2.640770 2.156503 2.111283 33 H 2.804199 1.091912 3.479772 4.161006 2.588118 34 H 2.782218 1.089269 2.838804 4.260798 3.142515 35 H 2.173522 4.204672 3.568950 1.090498 2.758358 36 H 2.180732 4.267387 2.727093 1.092709 3.453384 37 H 2.171331 4.724890 4.037064 1.093344 2.723204 38 H 3.237220 2.423501 2.760496 3.798829 3.772525 39 H 3.777672 3.894028 2.133427 3.662656 4.980087 40 H 5.166155 5.106377 3.433353 5.648864 6.483795 41 H 5.647562 5.736603 3.432434 5.416253 7.060692 42 H 5.131634 2.886990 3.963892 6.447716 5.650448 43 H 4.968716 5.514948 7.241818 5.807002 3.512381 44 H 6.537369 4.480398 5.095583 7.348127 7.023848 45 H 6.383967 6.909697 8.652505 6.940725 4.881594 46 H 4.581043 5.194758 6.237213 4.656147 3.721117 47 H 8.327805 8.746919 10.467898 8.689986 6.895479 48 H 7.060866 7.487284 8.599012 7.017995 6.148339 16 17 18 19 20 16 C 0.000000 17 C 2.375416 0.000000 18 C 6.671953 6.867517 0.000000 19 C 1.387610 2.790732 8.034030 0.000000 20 C 2.761512 1.394663 8.202613 2.429815 0.000000 21 C 3.808111 4.352604 6.842100 4.576099 5.044166 22 C 6.694266 7.347814 1.374766 8.045349 8.610676 23 C 2.371680 2.392379 8.691311 1.389818 1.388860 24 C 7.944289 7.846379 1.474377 9.300491 9.217640 25 C 4.958302 4.416666 7.272924 5.643508 5.159174 26 C 9.163078 9.209897 2.517844 10.532210 10.577091 27 C 8.139379 7.622875 2.489673 9.449045 9.000081 28 C 10.357856 10.204038 3.790168 11.720816 11.585638 29 C 9.460845 8.791931 3.771912 10.754230 10.160028 30 C 10.499985 10.024994 4.287546 11.830303 11.404631 31 C 11.846532 11.243781 5.719762 13.163086 12.614678 32 H 2.750421 3.860922 4.323005 3.979484 4.827967 33 H 4.150123 4.513247 3.634191 5.486202 5.771283 34 H 2.901569 4.137758 4.799711 4.180360 5.132931 35 H 4.584281 3.871029 4.123327 5.608071 5.025356 36 H 3.394341 3.027930 5.370831 4.179411 3.874016 37 H 4.565787 4.654263 4.315048 5.529619 5.601730 38 H 4.049995 2.936756 4.960712 5.112889 4.261211 39 H 3.355553 1.083145 6.668577 3.873820 2.150865 40 H 2.155714 3.873648 8.678371 1.082973 3.415678 41 H 3.845237 2.168360 8.976588 3.404622 1.083820 42 H 3.730000 4.831634 7.115035 4.423165 5.400547 43 H 7.615155 8.389278 2.218638 8.954173 9.638059 44 H 5.849641 4.977497 7.979354 6.434300 5.630528 45 H 9.290641 9.603994 2.749773 10.660284 10.943850 46 H 7.374927 6.661681 2.676659 8.641344 8.028770 47 H 11.290446 11.234889 4.665162 12.661381 12.614702 48 H 9.795539 8.869318 4.638919 11.035999 10.206336 21 22 23 24 25 21 C 0.000000 22 C 6.929793 0.000000 23 C 5.120240 8.891645 0.000000 24 C 7.810400 2.546007 9.846372 0.000000 25 C 2.096710 7.723214 5.707363 7.935810 0.000000 26 C 8.870770 3.039299 11.152600 1.406629 9.067956 27 C 7.938668 3.785962 9.804711 1.406232 7.703910 28 C 9.891508 4.425356 12.258295 2.431649 9.871530 29 C 9.062063 4.970837 11.041071 2.431531 8.630231 30 C 9.985472 5.236727 12.215913 2.813355 9.678724 31 C 11.202776 6.645338 13.488676 4.245586 10.742415 32 H 4.987557 4.229368 4.850170 5.704861 6.083265 33 H 3.210915 3.873001 6.152148 4.641728 3.882420 34 H 2.657537 4.649730 5.123509 6.050030 4.151631 35 H 6.445081 4.885316 5.765376 4.930537 6.573420 36 H 6.206620 5.795370 4.356152 6.425501 6.647174 37 H 7.052413 4.632180 5.965341 5.385156 7.644448 38 H 3.708865 5.719851 5.164888 5.634488 3.179917 39 H 4.731542 7.339186 3.378204 7.478791 4.354184 40 H 5.084129 8.538117 2.164783 10.009105 6.386941 41 H 5.828433 9.486408 2.146080 9.897051 5.629474 42 H 1.080812 6.995942 5.201074 8.200954 3.155595 43 H 7.676393 1.079827 9.863717 2.953156 8.537764 44 H 3.141188 8.543205 6.309729 8.499952 1.081063 45 H 9.048549 2.742596 11.397541 2.166834 9.473361 46 H 7.320996 4.049161 8.899576 2.149080 6.979057 47 H 10.753061 5.085472 13.248954 3.414302 10.793057 48 H 9.366452 5.911702 11.191669 3.414233 8.703185 26 27 28 29 30 26 C 0.000000 27 C 2.418552 0.000000 28 C 1.387709 2.793952 0.000000 29 C 2.793081 1.388759 2.429776 0.000000 30 C 2.418946 2.419386 1.406220 1.405059 0.000000 31 C 3.728107 3.729876 2.459657 2.460637 1.432232 32 H 6.831904 6.155580 8.101092 7.537555 8.417973 33 H 5.739833 4.923289 6.831820 6.159432 7.020211 34 H 7.091740 6.488861 8.303423 7.793408 8.621471 35 H 6.265954 4.728896 7.210685 5.917815 7.068774 36 H 7.719166 6.401143 8.782724 7.645070 8.758121 37 H 6.541414 5.592011 7.646565 6.848536 7.788278 38 H 6.969957 5.263141 7.815372 6.333549 7.545224 39 H 8.871693 7.076008 9.758238 8.152585 9.445264 40 H 11.181629 10.267035 12.419315 11.599703 12.619281 41 H 11.281332 9.550952 12.218266 10.634205 11.930929 42 H 9.193267 8.492474 10.295439 9.672964 10.521436 43 H 2.930400 4.329709 4.269583 5.332998 5.316070 44 H 9.629265 8.117217 10.319311 8.918931 9.999222 45 H 1.084681 3.408092 2.132865 3.877658 3.394776 46 H 3.396784 1.083338 3.877228 2.149527 3.404336 47 H 2.149323 3.878417 1.084474 3.412025 2.160576 48 H 3.877647 2.150155 3.412135 1.084574 2.159341 31 32 33 34 35 31 C 0.000000 32 H 9.821240 0.000000 33 H 8.335985 3.267787 0.000000 34 H 9.980981 2.630468 1.779208 0.000000 35 H 8.314173 3.063905 4.268813 4.764260 0.000000 36 H 10.041560 2.503686 4.731965 4.557497 1.775864 37 H 9.103104 2.482341 4.865399 4.902905 1.774186 38 H 8.708935 4.050740 2.606428 3.473658 3.496331 39 H 10.595204 4.318981 4.553549 4.597103 3.563402 40 H 13.978905 4.505877 6.160861 4.659466 6.478101 41 H 13.078870 5.806003 6.626856 6.133419 5.585969 42 H 11.785683 4.949829 3.595948 2.559378 6.877091 43 H 6.654324 5.163489 4.723502 5.440485 5.937979 44 H 10.963537 7.016772 4.777836 5.204099 7.174872 45 H 4.590586 6.866753 5.951016 7.119730 6.728189 46 H 4.607309 5.585833 4.432238 5.979925 3.875024 47 H 2.679964 8.980154 7.722192 9.144931 8.228784 48 H 2.681632 8.063629 6.643189 8.310324 6.134570 36 37 38 39 40 36 H 0.000000 37 H 1.772051 0.000000 38 H 4.005947 4.832789 0.000000 39 H 3.172705 4.719825 2.450024 0.000000 40 H 4.983967 6.176331 6.089218 4.956702 0.000000 41 H 4.538903 6.305833 4.810984 2.502501 4.303062 42 H 6.468595 7.227640 4.536210 5.387199 4.714108 43 H 6.827118 5.587058 6.720332 8.402299 9.378502 44 H 7.337376 8.395163 3.707486 4.752404 7.212461 45 H 8.027272 6.749054 7.502921 9.377164 11.220582 46 H 5.573170 4.982775 4.348430 6.058271 9.512434 47 H 9.767338 8.558800 8.846971 10.815702 13.321691 48 H 7.891793 7.263763 6.410068 8.123604 11.939946 41 42 43 44 45 41 H 0.000000 42 H 6.273704 0.000000 43 H 10.532783 7.671066 0.000000 44 H 5.916786 4.171022 9.359186 0.000000 45 H 11.718415 9.248380 2.269111 10.116992 0.000000 46 H 8.533553 7.939405 4.799607 7.368778 4.300806 47 H 13.268830 11.109690 4.719353 11.247101 2.455925 48 H 10.577561 10.067846 6.354081 8.871501 4.962200 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693285 0.0623282 0.0590570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1651909171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000021 -0.000066 -0.000000 Rot= 1.000000 -0.000033 -0.000004 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2837 2492. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549786 A.U. after 6 cycles NFock= 6 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 -0.000010770 0.000000397 -0.000023803 2 9 0.000000154 -0.000001370 -0.000001022 3 9 -0.000001663 -0.000000573 0.000000958 4 8 0.000005657 0.000002221 -0.000007653 5 7 0.000001125 0.000004031 0.000023548 6 7 0.000009440 -0.000000244 0.000006937 7 7 0.000001662 0.000002168 -0.000017138 8 7 0.000002607 -0.000018291 -0.000015163 9 7 -0.000013904 0.000000622 0.000004897 10 6 -0.000009217 -0.000015603 0.000022479 11 6 -0.000002980 0.000009590 -0.000009303 12 6 -0.000002044 -0.000003984 -0.000010135 13 6 0.000002115 0.000008417 -0.000039211 14 6 0.000002645 -0.000005873 -0.000011457 15 6 0.000006117 -0.000007012 0.000030237 16 6 -0.000008513 -0.000006145 0.000022123 17 6 0.000006030 0.000002516 0.000009671 18 6 -0.000015050 0.000000067 -0.000009048 19 6 0.000002973 -0.000000387 0.000003536 20 6 -0.000014451 -0.000004055 0.000006700 21 6 0.000005494 -0.000005952 -0.000003972 22 6 0.000008051 -0.000001932 0.000007537 23 6 0.000011453 0.000005805 -0.000012236 24 6 0.000007994 0.000000992 -0.000001253 25 6 -0.000005168 0.000012715 0.000020576 26 6 0.000008305 0.000004994 -0.000007679 27 6 -0.000003833 0.000002713 -0.000011845 28 6 -0.000018238 -0.000005087 0.000004456 29 6 0.000002452 -0.000003809 0.000016459 30 6 -0.000000885 0.000006637 -0.000009423 31 6 0.000018177 0.000000303 -0.000005236 32 1 0.000005720 -0.000002066 0.000003548 33 1 0.000000126 0.000000438 -0.000002606 34 1 -0.000004784 -0.000001677 0.000002884 35 1 -0.000001528 0.000003981 0.000003411 36 1 -0.000000158 0.000000891 -0.000001412 37 1 -0.000002001 -0.000000144 -0.000001007 38 1 -0.000000830 0.000006220 0.000000570 39 1 0.000005374 0.000000392 0.000002456 40 1 -0.000000012 -0.000001804 -0.000000397 41 1 -0.000000914 0.000001053 0.000000422 42 1 -0.000001860 0.000006534 0.000006462 43 1 0.000003559 -0.000000632 -0.000002484 44 1 -0.000000767 0.000001043 0.000001374 45 1 -0.000000750 -0.000001980 0.000003865 46 1 0.000000016 0.000000377 0.000001565 47 1 0.000004003 0.000000441 0.000000927 48 1 -0.000000926 0.000003057 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039211 RMS 0.000008705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019752 RMS 0.000004168 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= -1.55D-08 DEPred=-1.71D-08 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.99D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00245 0.00325 0.00407 0.00635 Eigenvalues --- 0.00702 0.00955 0.01182 0.01442 0.01562 Eigenvalues --- 0.01607 0.01737 0.01843 0.01904 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02109 0.02124 Eigenvalues --- 0.02128 0.02130 0.02141 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02361 0.02433 0.02464 0.02832 0.02931 Eigenvalues --- 0.03768 0.04772 0.04987 0.05297 0.05516 Eigenvalues --- 0.05612 0.05635 0.05790 0.05874 0.06437 Eigenvalues --- 0.07100 0.08127 0.08286 0.09419 0.12881 Eigenvalues --- 0.14728 0.15943 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16065 0.16091 0.16169 0.16450 0.17089 Eigenvalues --- 0.18009 0.19088 0.20163 0.21936 0.22310 Eigenvalues --- 0.22642 0.23378 0.23572 0.23762 0.24175 Eigenvalues --- 0.24311 0.24718 0.24908 0.24974 0.25001 Eigenvalues --- 0.25239 0.25356 0.25729 0.25768 0.26277 Eigenvalues --- 0.26938 0.27355 0.28433 0.28701 0.30196 Eigenvalues --- 0.30925 0.32443 0.32671 0.33512 0.34422 Eigenvalues --- 0.34528 0.34588 0.34652 0.34823 0.35164 Eigenvalues --- 0.35291 0.35434 0.35438 0.35531 0.35587 Eigenvalues --- 0.35629 0.35643 0.35872 0.35955 0.36122 Eigenvalues --- 0.36256 0.40672 0.40778 0.41136 0.41922 Eigenvalues --- 0.42476 0.42813 0.43704 0.44878 0.45574 Eigenvalues --- 0.46108 0.46236 0.46788 0.46967 0.47074 Eigenvalues --- 0.47620 0.47650 0.48842 0.49986 0.51405 Eigenvalues --- 0.52238 0.53443 0.54493 0.59143 0.61348 Eigenvalues --- 0.61854 0.64640 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.07526155D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29074 -0.29074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029492 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34191 -0.00002 0.00003 -0.00004 -0.00001 3.34190 R2 3.26039 0.00001 -0.00001 0.00002 0.00001 3.26040 R3 2.57559 -0.00000 0.00000 -0.00000 0.00000 2.57559 R4 2.54651 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67166 0.00001 -0.00001 0.00002 0.00001 2.67166 R6 1.84846 0.00001 -0.00000 0.00001 0.00000 1.84846 R7 2.57434 0.00002 -0.00001 0.00002 0.00002 2.57436 R8 2.75431 0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54788 -0.00001 0.00000 -0.00001 -0.00000 2.54787 R10 2.45382 -0.00000 -0.00001 0.00000 -0.00001 2.45381 R11 2.61633 -0.00001 0.00001 -0.00002 -0.00001 2.61632 R12 2.50820 0.00000 -0.00000 0.00001 0.00000 2.50821 R13 2.50648 -0.00001 0.00000 -0.00000 -0.00000 2.50648 R14 2.56738 -0.00001 0.00001 -0.00002 -0.00001 2.56737 R15 2.19976 -0.00001 0.00000 -0.00001 -0.00001 2.19975 R16 2.97174 0.00000 0.00000 -0.00000 0.00000 2.97174 R17 2.93936 -0.00000 0.00000 -0.00001 -0.00001 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00001 -0.00001 2.91497 R19 2.90976 0.00001 -0.00000 0.00001 0.00000 2.90976 R20 2.85738 0.00001 -0.00001 0.00001 0.00001 2.85738 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 R24 2.64192 0.00002 -0.00001 0.00002 0.00001 2.64193 R25 2.64661 -0.00001 0.00001 -0.00002 -0.00001 2.64660 R26 2.06074 -0.00000 0.00000 -0.00001 -0.00000 2.06074 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 0.00000 2.06612 R29 2.62220 -0.00000 0.00001 -0.00001 0.00000 2.62220 R30 2.63553 0.00001 -0.00001 0.00001 0.00000 2.63553 R31 2.04685 0.00000 -0.00000 0.00000 0.00000 2.04685 R32 2.59793 0.00000 -0.00000 0.00001 0.00000 2.59794 R33 2.78617 0.00000 -0.00000 0.00001 0.00000 2.78617 R34 2.62637 0.00001 -0.00001 0.00001 -0.00000 2.62637 R35 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62457 -0.00001 0.00001 -0.00001 -0.00001 2.62456 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65814 -0.00000 0.00000 -0.00000 -0.00000 2.65814 R41 2.65739 0.00000 -0.00000 -0.00000 -0.00000 2.65739 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.62239 -0.00001 0.00000 -0.00001 -0.00001 2.62238 R44 2.04975 0.00000 0.00000 0.00001 0.00001 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 0.00000 2.62438 R46 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 R47 2.65737 0.00000 -0.00000 0.00000 -0.00000 2.65737 R48 2.04936 0.00000 -0.00000 0.00001 0.00000 2.04936 R49 2.65518 -0.00000 -0.00000 -0.00001 -0.00001 2.65517 R50 2.04955 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Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001719 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-8.924405D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754289 -1.796651 2.573895 2 9 0 -3.572774 -1.098447 1.758761 3 9 0 -7.054735 -1.117663 -1.393718 4 8 0 -0.881714 0.252867 -1.295584 5 7 0 -2.102255 2.062078 0.695702 6 7 0 1.546528 -1.029300 0.246108 7 7 0 -1.784363 2.764202 -0.427597 8 7 0 -3.431794 3.813548 0.716110 9 7 0 8.648475 1.035659 -1.644250 10 6 0 -1.568361 -0.225257 -0.155979 11 6 0 -0.895454 -1.586111 0.254228 12 6 0 -1.422607 0.808447 0.997103 13 6 0 -3.056907 -0.468070 -0.479527 14 6 0 -0.814788 -2.554228 -0.940412 15 6 0 0.474849 -1.414512 0.869981 16 6 0 -3.985652 -0.889224 0.476819 17 6 0 -3.549002 -0.279501 -1.777115 18 6 0 2.658912 -1.000442 1.069883 19 6 0 -5.327551 -1.114497 0.204746 20 6 0 -4.888298 -0.492535 -2.102684 21 6 0 -3.085980 2.704837 1.356759 22 6 0 2.416893 -1.384417 2.367565 23 6 0 -5.756445 -0.906599 -1.100788 24 6 0 3.952216 -0.572653 0.505832 25 6 0 -2.612464 3.799735 -0.367535 26 6 0 5.139741 -0.613879 1.258619 27 6 0 4.011670 -0.107811 -0.820016 28 6 0 6.346570 -0.201614 0.711513 29 6 0 5.214336 0.306326 -1.377456 30 6 0 6.393566 0.263521 -0.614720 31 6 0 7.637211 0.689396 -1.183296 32 1 0 -1.540531 -2.025342 1.020228 33 1 0 -0.361121 1.019846 1.141425 34 1 0 -1.843331 0.425731 1.926099 35 1 0 -0.159602 -2.148641 -1.712041 36 1 0 -1.805432 -2.721403 -1.370168 37 1 0 -0.415217 -3.517888 -0.613142 38 1 0 -1.053977 1.213334 -1.363665 39 1 0 -2.850125 0.035550 -2.542307 40 1 0 -6.007875 -1.438819 0.982437 41 1 0 -5.257636 -0.343296 -3.110644 42 1 0 -3.505835 2.338702 2.282948 43 1 0 3.105246 -1.444026 3.197411 44 1 0 -2.617478 4.566647 -1.129453 45 1 0 5.127582 -0.976446 2.280841 46 1 0 3.099169 -0.075648 -1.403050 47 1 0 7.255690 -0.239062 1.301586 48 1 0 5.247957 0.664372 -2.400675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458184 0.000000 3 F 8.785433 4.697079 0.000000 4 O 4.674388 4.289158 6.324094 0.000000 5 N 5.155312 3.644370 6.245277 2.954350 0.000000 6 N 2.575862 5.338554 8.756630 3.149148 4.803371 7 N 6.021220 4.785251 6.616576 2.806239 1.362290 8 N 7.242168 5.023414 6.472551 4.819572 2.199031 9 N 9.387912 12.864439 15.852141 9.568638 11.050208 10 C 3.913591 2.906263 5.694619 1.413784 2.498460 11 C 2.854266 3.109578 6.393114 2.404984 3.867887 12 C 3.743219 2.973144 6.414577 2.420258 1.457516 13 C 5.061001 2.381895 4.152149 2.432523 2.948588 14 C 3.922534 4.124478 6.419202 2.830267 5.064062 15 C 1.768457 4.156089 7.868106 3.051244 4.331110 16 C 5.261957 1.362945 3.601439 3.752361 3.507888 17 C 6.304867 3.629553 3.624868 2.762194 3.700121 18 C 2.554132 6.270412 10.021877 4.438722 5.673425 19 C 6.562543 2.344027 2.353351 4.887345 4.553482 20 C 7.443782 4.124135 2.363656 4.154485 4.703089 21 C 6.040900 3.855326 6.158542 4.231533 1.348277 22 C 1.725330 6.027315 10.194614 5.194244 5.924201 23 C 7.528954 3.603089 1.347558 5.014510 5.039199 24 C 4.000224 7.646683 11.182947 5.224315 6.605639 25 C 7.162860 5.425450 6.705790 4.054262 2.100056 26 C 4.728751 8.740300 12.489753 6.597964 7.741067 27 C 4.998134 8.071879 11.127185 4.929651 6.662274 28 C 6.106244 10.014709 13.596548 7.515523 8.746839 29 C 6.318837 9.435175 12.351442 6.096834 7.804687 30 C 6.798016 10.335197 13.541466 7.307078 8.782425 31 C 8.226270 11.726714 14.804155 8.530841 10.013595 32 H 2.780715 2.352568 6.087485 3.314704 4.138581 33 H 3.350935 3.896534 7.469964 2.607353 2.077609 34 H 3.479403 2.311296 6.368829 3.366576 2.063626 35 H 4.396401 4.979872 6.979048 2.542071 5.225063 36 H 4.791969 3.943054 5.488872 3.115301 5.218966 37 H 3.806258 4.631391 7.103068 3.860303 5.974544 38 H 5.275814 4.630142 6.437666 0.978165 2.461757 39 H 6.521065 4.506369 4.508648 2.340125 3.892406 40 H 6.956123 2.578421 2.616328 5.859071 5.252844 41 H 8.400563 5.207698 2.603276 4.774782 5.498229 42 H 5.944279 3.477535 6.169199 4.903327 2.136799 43 H 2.457664 6.839962 11.153931 6.241979 6.757912 44 H 8.097849 6.430214 7.215987 4.652867 3.141578 45 H 4.459182 8.716859 12.725218 7.100258 8.000989 46 H 4.927109 7.453723 10.207235 3.995860 6.002453 47 H 6.805371 10.872129 14.588519 8.555971 9.655749 48 H 7.141151 9.910284 12.471802 6.242070 8.097330 6 7 8 9 10 6 N 0.000000 7 N 5.093071 0.000000 8 N 6.961162 2.263453 0.000000 9 N 7.633816 10.644821 12.618275 0.000000 10 C 3.242020 3.009534 4.532645 10.401374 0.000000 11 C 2.504673 4.492245 5.983534 10.077920 1.572577 12 C 3.571705 2.446551 3.625799 10.414176 1.555438 13 C 4.693948 3.474140 4.461204 11.858910 1.542534 14 C 3.051073 5.430355 7.081057 10.145739 2.570470 15 C 1.298500 4.924368 6.528258 8.895665 2.577136 16 C 5.538761 4.360179 4.741317 12.954739 2.585456 17 C 5.533540 3.768193 4.794054 12.268894 2.560071 18 C 1.384498 6.013126 7.771509 6.883828 4.469171 19 C 6.874732 5.291346 5.304811 14.260829 3.879740 20 C 6.871094 4.800694 5.348771 13.630471 3.857859 21 C 6.052888 2.209447 1.326371 12.226595 3.630013 22 C 2.320393 6.532574 7.997080 7.796411 4.857384 23 C 7.427154 5.450266 5.566409 14.545427 4.347061 24 C 2.462380 6.701807 8.591075 5.409655 5.570947 25 C 6.402605 1.327285 1.358594 11.665284 4.163588 26 C 3.756185 7.886569 9.662693 4.843433 6.866640 27 C 2.839486 6.480466 8.552303 4.846323 5.620630 28 C 4.893062 8.729588 10.570617 3.518413 7.962363 29 C 4.227608 7.478313 9.562383 3.520855 6.912276 30 C 5.089812 8.553768 10.531453 2.596294 7.990096 31 C 6.487952 9.676877 11.657227 1.164058 9.307767 32 H 3.334861 5.009529 6.145080 10.967452 2.150476 33 H 2.939340 2.744125 4.173091 9.430433 2.165864 34 H 4.053471 3.318405 3.932505 11.099432 2.198737 35 H 2.828101 5.331573 7.221556 9.366247 2.846988 36 H 4.087933 5.566035 7.050049 11.111922 2.785894 37 H 3.283264 6.432234 8.038445 10.195513 3.518545 38 H 3.792546 1.953172 4.091527 9.708134 1.947470 39 H 5.314106 3.612947 5.022837 11.576896 2.721305 40 H 7.601244 6.123042 5.856150 15.094076 4.741099 41 H 7.618073 5.377630 5.937769 14.051040 4.728078 42 H 6.404572 3.239069 2.153052 12.839317 4.034360 43 H 3.363300 7.399874 8.748247 7.766460 5.879900 44 H 7.109553 2.106060 2.153223 11.817554 5.001064 45 H 4.119087 8.312825 9.932539 5.643721 7.165056 46 H 2.457614 5.732812 7.891144 5.664625 4.833570 47 H 5.859440 9.681541 11.445032 3.498958 8.943633 48 H 4.855364 7.599727 9.745241 3.503363 7.231341 11 12 13 14 15 11 C 0.000000 12 C 2.561965 0.000000 13 C 2.541710 2.545756 0.000000 14 C 1.539779 3.928231 3.097027 0.000000 15 C 1.512062 2.925414 3.897465 2.497927 0.000000 16 C 3.175613 3.118010 1.398047 3.851644 4.508500 17 C 3.588161 3.660803 1.400518 3.653818 4.948409 18 C 3.693484 4.464994 5.945980 4.303734 2.231937 19 C 4.457392 4.424266 2.458031 4.873320 5.848110 20 C 4.763795 4.828276 2.447290 4.711151 6.200817 21 C 4.942288 2.548030 3.666078 6.171959 5.466762 22 C 3.934275 4.629102 6.237637 4.770213 2.452590 23 C 5.091860 5.111231 2.804599 5.211563 6.555222 24 C 4.958862 5.571131 7.078819 5.361211 3.596305 25 C 5.687007 3.496541 4.292346 6.628173 6.184765 26 C 6.194967 6.719807 8.380182 6.637552 4.749028 27 C 5.236338 5.802828 7.085937 5.412406 4.131907 28 C 7.387344 7.839763 9.482350 7.716779 5.997777 29 C 6.601003 7.066800 8.355802 6.687608 5.520415 30 C 7.570075 7.999217 9.479713 7.746363 6.328613 31 C 8.947110 9.319260 10.779573 9.056289 7.742209 32 H 1.093528 2.836336 2.640788 2.156510 2.111266 33 H 2.804219 1.091911 3.479747 4.160993 2.588171 34 H 2.782289 1.089273 2.838782 4.260862 3.142584 35 H 2.173507 4.204643 3.569005 1.090496 2.758317 36 H 2.180735 4.267361 2.727076 1.092710 3.453392 37 H 2.171340 4.724923 4.037049 1.093344 2.723244 38 H 3.237221 2.423437 2.760534 3.798800 3.772540 39 H 3.777715 3.893919 2.133414 3.662734 4.980145 40 H 5.166124 5.106380 3.433352 5.648863 6.483746 41 H 5.647617 5.736510 3.432426 5.416367 7.060755 42 H 5.131662 2.887026 3.963682 6.447679 5.650570 43 H 4.968714 5.515110 7.241857 5.806960 3.512376 44 H 6.537306 4.480404 5.095476 7.347945 7.023851 45 H 6.384028 6.909327 8.652395 6.941010 4.881634 46 H 4.580948 5.195076 6.237320 4.655797 3.721059 47 H 8.327825 8.746589 10.467783 8.690176 6.895489 48 H 7.060785 7.487461 8.599070 7.017737 6.148293 16 17 18 19 20 16 C 0.000000 17 C 2.375425 0.000000 18 C 6.671906 6.867558 0.000000 19 C 1.387611 2.790739 8.033994 0.000000 20 C 2.761516 1.394665 8.202653 2.429818 0.000000 21 C 3.808015 4.352221 6.842161 4.575925 5.043737 22 C 6.694231 7.347865 1.374768 8.045313 8.610714 23 C 2.371678 2.392378 8.691309 1.389817 1.388858 24 C 7.944231 7.846404 1.474379 9.300447 9.217671 25 C 4.958318 4.416354 7.272913 5.643481 5.158851 26 C 9.162959 9.209872 2.517849 10.532115 10.577081 27 C 8.139382 7.622944 2.489671 9.449052 9.000148 28 C 10.357736 10.204003 3.790168 11.720719 11.585620 29 C 9.460838 8.791986 3.771909 10.754230 10.160085 30 C 10.499926 10.025004 4.287555 11.830259 11.404653 31 C 11.846475 11.243787 5.719775 13.163044 12.614698 32 H 2.750396 3.860965 4.322986 3.979469 4.828004 33 H 4.150117 4.513176 3.634183 5.486183 5.771210 34 H 2.901562 4.137688 4.799715 4.180329 5.132848 35 H 4.584311 3.871170 4.123286 5.608139 5.025521 36 H 3.394348 3.027958 5.370840 4.179452 3.874080 37 H 4.565730 4.654309 4.315133 5.529579 5.601781 38 H 4.050043 2.936775 4.960696 5.112939 4.261238 39 H 3.355556 1.083147 6.668634 3.873829 2.150882 40 H 2.155711 3.873655 8.678308 1.082973 3.415682 41 H 3.845240 2.168363 8.976657 3.404622 1.083820 42 H 3.729857 4.831249 7.115161 4.422913 5.400081 43 H 7.615133 8.389341 2.218638 8.954144 9.638105 44 H 5.849661 4.977183 7.979338 6.434282 5.630197 45 H 9.290486 9.603950 2.749787 10.660160 10.943825 46 H 7.374992 6.661806 2.676652 8.641401 8.028879 47 H 11.290294 11.234831 4.665164 12.661256 12.614664 48 H 9.795569 8.869398 4.638915 11.036030 10.206414 21 22 23 24 25 21 C 0.000000 22 C 6.930032 0.000000 23 C 5.119901 8.891639 0.000000 24 C 7.810391 2.546021 9.846362 0.000000 25 C 2.096714 7.723382 5.707176 7.935714 0.000000 26 C 8.870512 3.039307 11.152549 1.406628 9.067582 27 C 7.938889 3.785988 9.804742 1.406231 7.704077 28 C 9.891248 4.425368 12.258238 2.431646 9.871140 29 C 9.062230 4.970862 11.041094 2.431527 8.630332 30 C 9.985417 5.236759 12.215900 2.813363 9.678558 31 C 11.202709 6.645376 13.488663 4.245598 10.742230 32 H 4.987610 4.229339 4.850178 5.704838 6.083292 33 H 3.210983 3.873147 6.152091 4.641650 3.882432 34 H 2.657565 4.649843 5.123438 6.049982 4.151653 35 H 6.444957 4.885238 5.765497 4.930492 6.573234 36 H 6.206449 5.795361 4.356212 6.425497 6.646940 37 H 7.052360 4.632187 5.965345 5.385256 7.644332 38 H 3.708682 5.719906 5.164923 5.634424 3.179721 39 H 4.731114 7.339253 3.378213 7.478830 4.353757 40 H 5.084041 8.538048 2.164787 10.009037 6.386994 41 H 5.827941 9.486469 2.146076 9.897114 5.629058 42 H 1.080814 6.996249 5.200663 8.201016 3.155596 43 H 7.676740 1.079827 9.863717 2.953176 8.538036 44 H 3.141191 8.543371 6.309545 8.499849 1.081064 45 H 9.048113 2.742589 11.397471 2.166839 9.472808 46 H 7.321455 4.049186 8.899648 2.149077 6.979515 47 H 10.752661 5.085480 13.248875 3.414301 10.792512 48 H 9.366766 5.911732 11.191717 3.414229 8.703469 26 27 28 29 30 26 C 0.000000 27 C 2.418548 0.000000 28 C 1.387705 2.793947 0.000000 29 C 2.793069 1.388760 2.429763 0.000000 30 C 2.418948 2.419393 1.406220 1.405056 0.000000 31 C 3.728114 3.729887 2.459665 2.460643 1.432236 32 H 6.831916 6.155514 8.101089 7.537492 8.417948 33 H 5.739536 4.923430 6.831538 6.159512 7.020105 34 H 7.091516 6.488979 8.303207 7.793484 8.621400 35 H 6.266047 4.728657 7.210741 5.917602 7.068709 36 H 7.719301 6.400953 8.782816 7.644890 8.758084 37 H 6.541736 5.591846 7.646838 6.848405 7.788362 38 H 6.969736 5.263246 7.815148 6.333609 7.545128 39 H 8.871682 7.076091 9.758216 8.152651 9.445283 40 H 11.181509 10.267020 12.419194 11.599683 12.619216 41 H 11.281361 9.551044 12.218287 10.634290 11.930983 42 H 9.193094 8.492744 10.295266 9.673184 10.521455 43 H 2.930397 4.329757 4.269597 5.333047 5.316118 44 H 9.628872 8.117383 10.318896 8.919032 9.999038 45 H 1.084684 3.408093 2.132859 3.877649 3.394777 46 H 3.396779 1.083338 3.877222 2.149532 3.404343 47 H 2.149320 3.878414 1.084476 3.412014 2.160573 48 H 3.877638 2.150153 3.412125 1.084576 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821215 0.000000 33 H 8.335877 3.267853 0.000000 34 H 9.980908 2.630598 1.779222 0.000000 35 H 8.314103 3.063897 4.268746 4.764284 0.000000 36 H 10.041513 2.503731 4.731921 4.557550 1.775864 37 H 9.103181 2.482322 4.865435 4.902997 1.774191 38 H 8.708834 4.050766 2.606331 3.473607 3.496305 39 H 10.595217 4.319025 4.553445 4.597013 3.563559 40 H 13.978844 4.505841 6.160856 4.659450 6.478146 41 H 13.078921 5.806053 6.626771 6.133324 5.586171 42 H 11.785692 4.949926 3.596065 2.559438 6.877025 43 H 6.654381 5.163457 4.723711 5.440646 5.937881 44 H 10.963330 7.016784 4.777847 5.204123 7.174654 45 H 4.590589 6.866808 5.950572 7.119379 6.728407 46 H 4.607321 5.585731 4.432614 5.980210 3.874579 47 H 2.679968 8.980171 7.721808 9.144624 8.228912 48 H 2.681636 8.063542 6.643387 8.310493 6.134244 36 37 38 39 40 36 H 0.000000 37 H 1.772054 0.000000 38 H 4.005856 4.832779 0.000000 39 H 3.172710 4.719892 2.450003 0.000000 40 H 4.984004 6.176263 6.089271 4.956711 0.000000 41 H 4.538982 6.305915 4.811006 2.502527 4.303062 42 H 6.468485 7.227648 4.536061 5.386795 4.713937 43 H 6.827095 5.587027 6.720425 8.402377 9.378439 44 H 7.337100 8.395012 3.707303 4.751959 7.212524 45 H 8.027542 6.749569 7.502615 9.377137 11.220430 46 H 5.572810 4.982356 4.348752 6.058413 9.512468 47 H 9.767509 8.559188 8.846671 10.815657 13.321541 48 H 7.891497 7.263478 6.410236 8.123694 11.939959 41 42 43 44 45 41 H 0.000000 42 H 6.273178 0.000000 43 H 10.532851 7.671484 0.000000 44 H 5.916341 4.171019 9.359461 0.000000 45 H 11.718435 9.248032 2.269047 10.116419 0.000000 46 H 8.533680 7.939883 4.799659 7.369247 4.300808 47 H 13.268834 11.109382 4.719352 11.246521 2.455916 48 H 10.577662 10.068197 6.354142 8.871799 4.962194 46 47 48 46 H 0.000000 47 H 4.961696 0.000000 48 H 2.481970 4.307426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693327 0.0623292 0.0590568 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1724332219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000006 -0.000042 0.000008 Rot= 1.000000 -0.000010 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549788 A.U. after 6 cycles NFock= 6 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 -0.000007859 0.000003271 -0.000020915 2 9 -0.000000091 0.000000067 -0.000002941 3 9 -0.000001378 -0.000000506 0.000001031 4 8 0.000011370 -0.000004820 -0.000006823 5 7 0.000000488 0.000006629 0.000018222 6 7 0.000009057 0.000005931 0.000002814 7 7 0.000007382 0.000007631 -0.000008832 8 7 0.000011520 -0.000003749 -0.000002346 9 7 -0.000007156 -0.000000079 0.000002052 10 6 -0.000007280 -0.000011515 0.000014828 11 6 -0.000003437 0.000008399 -0.000006356 12 6 0.000000832 -0.000003828 -0.000004811 13 6 -0.000000083 0.000004952 -0.000029514 14 6 0.000002559 -0.000005241 -0.000010178 15 6 0.000000508 -0.000010381 0.000026714 16 6 -0.000009585 -0.000006857 0.000018359 17 6 0.000004420 0.000001923 0.000007427 18 6 -0.000012693 -0.000003689 -0.000007496 19 6 0.000006254 -0.000000041 0.000005865 20 6 -0.000011969 -0.000003236 0.000005279 21 6 -0.000003541 -0.000010694 -0.000007479 22 6 0.000008134 -0.000001422 0.000006562 23 6 0.000007848 0.000004996 -0.000012344 24 6 0.000006794 0.000000382 -0.000000114 25 6 -0.000015849 -0.000000075 0.000011109 26 6 0.000006706 0.000003202 -0.000003589 27 6 -0.000002416 0.000003555 -0.000010687 28 6 -0.000011099 -0.000004228 0.000005443 29 6 0.000001437 -0.000002078 0.000009867 30 6 -0.000000196 0.000003933 -0.000008590 31 6 0.000007657 0.000002618 -0.000000969 32 1 0.000003977 -0.000000242 0.000000899 33 1 0.000000697 -0.000000615 -0.000000126 34 1 -0.000003562 -0.000000819 0.000001198 35 1 -0.000001239 0.000002918 0.000001708 36 1 0.000000487 0.000000849 -0.000000908 37 1 -0.000001690 0.000000539 -0.000000967 38 1 -0.000001942 0.000006521 0.000000222 39 1 0.000002888 0.000000013 0.000002310 40 1 -0.000000819 -0.000001726 -0.000000845 41 1 -0.000000963 0.000001072 0.000000049 42 1 -0.000000840 0.000004623 0.000004538 43 1 0.000002519 -0.000000698 -0.000001986 44 1 0.000000467 0.000000166 0.000001808 45 1 -0.000000582 -0.000001149 0.000001715 46 1 0.000000851 0.000000750 0.000001266 47 1 0.000002441 0.000000187 0.000000477 48 1 -0.000001024 0.000002558 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029514 RMS 0.000006908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017417 RMS 0.000003248 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= -1.19D-08 DEPred=-8.92D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.36D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00242 0.00307 0.00414 0.00635 Eigenvalues --- 0.00715 0.00954 0.01199 0.01426 0.01487 Eigenvalues --- 0.01609 0.01741 0.01883 0.01907 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02124 Eigenvalues --- 0.02128 0.02130 0.02141 0.02161 0.02167 Eigenvalues --- 0.02190 0.02197 0.02227 0.02234 0.02244 Eigenvalues --- 0.02383 0.02413 0.02450 0.02843 0.02955 Eigenvalues --- 0.03771 0.04811 0.04955 0.05293 0.05521 Eigenvalues --- 0.05628 0.05757 0.05815 0.06380 0.06917 Eigenvalues --- 0.07489 0.08137 0.08190 0.09419 0.12878 Eigenvalues --- 0.14576 0.15896 0.15972 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16033 0.16089 0.16164 0.16317 0.17140 Eigenvalues --- 0.17989 0.19138 0.19810 0.21932 0.22357 Eigenvalues --- 0.22673 0.23124 0.23556 0.23827 0.24008 Eigenvalues --- 0.24375 0.24670 0.24802 0.25001 0.25020 Eigenvalues --- 0.25032 0.25395 0.25763 0.25939 0.26272 Eigenvalues --- 0.26548 0.27439 0.27755 0.28636 0.30341 Eigenvalues --- 0.31382 0.31634 0.32803 0.34086 0.34424 Eigenvalues --- 0.34533 0.34620 0.34737 0.34796 0.35110 Eigenvalues --- 0.35351 0.35434 0.35452 0.35481 0.35532 Eigenvalues --- 0.35630 0.35645 0.35813 0.35896 0.36074 Eigenvalues --- 0.36390 0.40672 0.41118 0.41494 0.41960 Eigenvalues --- 0.42386 0.42495 0.43751 0.44738 0.45534 Eigenvalues --- 0.45867 0.46152 0.46640 0.46981 0.47095 Eigenvalues --- 0.47524 0.47816 0.48578 0.50486 0.51026 Eigenvalues --- 0.51840 0.53594 0.54444 0.57521 0.60340 Eigenvalues --- 0.61472 0.66282 1.25429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.12725693D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49906 -1.49906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052220 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34190 -0.00002 -0.00002 -0.00003 -0.00005 3.34185 R2 3.26040 0.00001 0.00001 0.00000 0.00002 3.26042 R3 2.57559 -0.00000 0.00000 -0.00001 -0.00000 2.57559 R4 2.54652 0.00000 0.00000 0.00000 0.00001 2.54652 R5 2.67166 0.00001 0.00001 0.00001 0.00002 2.67169 R6 1.84846 0.00001 0.00000 0.00000 0.00001 1.84847 R7 2.57436 0.00001 0.00002 0.00001 0.00003 2.57439 R8 2.75431 0.00001 -0.00000 0.00001 0.00001 2.75432 R9 2.54787 -0.00000 -0.00001 -0.00000 -0.00001 2.54786 R10 2.45381 0.00000 -0.00001 0.00001 -0.00000 2.45381 R11 2.61632 -0.00001 -0.00002 0.00000 -0.00002 2.61631 R12 2.50821 0.00000 0.00000 -0.00000 0.00000 2.50821 R13 2.50648 -0.00000 -0.00001 0.00000 -0.00000 2.50647 R14 2.56737 -0.00001 -0.00002 -0.00000 -0.00002 2.56735 R15 2.19975 -0.00001 -0.00001 0.00000 -0.00001 2.19974 R16 2.97174 -0.00000 0.00000 -0.00002 -0.00002 2.97172 R17 2.93935 0.00000 -0.00002 0.00002 0.00000 2.93935 R18 2.91497 0.00000 -0.00002 0.00002 0.00000 2.91497 R19 2.90976 0.00001 0.00001 0.00001 0.00001 2.90977 R20 2.85738 0.00000 0.00001 0.00001 0.00001 2.85740 R21 2.06647 -0.00000 0.00000 -0.00000 0.00000 2.06647 R22 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00001 -0.00000 0.00001 2.05844 R24 2.64193 0.00001 0.00001 0.00001 0.00002 2.64195 R25 2.64660 -0.00001 -0.00002 -0.00000 -0.00002 2.64657 R26 2.06074 -0.00000 -0.00000 -0.00000 -0.00001 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 0.00000 2.06612 R29 2.62220 -0.00001 0.00000 -0.00001 -0.00000 2.62220 R30 2.63553 0.00001 0.00001 0.00001 0.00001 2.63555 R31 2.04685 0.00000 0.00001 -0.00000 0.00000 2.04685 R32 2.59794 0.00000 0.00001 0.00000 0.00001 2.59794 R33 2.78617 0.00000 0.00000 0.00001 0.00001 2.78618 R34 2.62637 0.00001 -0.00000 0.00001 0.00000 2.62638 R35 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62456 -0.00001 -0.00001 -0.00001 -0.00002 2.62454 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00001 0.00000 0.00001 2.04245 R39 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R40 2.65814 -0.00000 -0.00000 0.00000 -0.00000 2.65814 R41 2.65739 0.00000 -0.00000 0.00000 -0.00000 2.65739 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62238 -0.00001 -0.00001 -0.00000 -0.00001 2.62237 R44 2.04976 0.00000 0.00001 -0.00000 0.00001 2.04976 R45 2.62438 -0.00000 0.00000 0.00000 0.00000 2.62438 R46 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 R47 2.65737 0.00001 -0.00000 0.00000 0.00000 2.65737 R48 2.04936 0.00000 0.00001 -0.00000 0.00001 2.04937 R49 2.65517 -0.00000 -0.00001 -0.00000 -0.00001 2.65516 R50 2.04955 0.00000 0.00001 -0.00000 0.00001 2.04956 R51 2.70653 0.00000 0.00001 -0.00000 0.00001 2.70654 A1 1.55621 0.00000 -0.00000 0.00001 0.00001 1.55622 A2 1.87826 -0.00000 0.00003 -0.00002 0.00001 1.87827 A3 2.10018 0.00000 -0.00002 0.00002 -0.00000 2.10018 A4 1.90587 -0.00000 -0.00001 0.00000 -0.00001 1.90586 A5 2.27690 -0.00000 0.00002 -0.00002 0.00000 2.27690 A6 1.96429 0.00000 0.00001 0.00000 0.00001 1.96431 A7 1.79180 -0.00000 0.00001 -0.00000 0.00000 1.79180 A8 1.79212 0.00001 0.00002 0.00001 0.00002 1.79215 A9 1.87035 -0.00000 0.00001 -0.00003 -0.00002 1.87033 A10 1.90424 0.00000 -0.00003 0.00002 -0.00001 1.90423 A11 1.93140 0.00000 -0.00004 0.00005 0.00001 1.93142 A12 1.91945 0.00000 0.00006 -0.00005 0.00001 1.91946 A13 1.90860 0.00000 0.00002 -0.00001 0.00001 1.90862 A14 1.92893 -0.00000 -0.00002 0.00001 -0.00001 1.92893 A15 1.94349 -0.00000 -0.00003 0.00001 -0.00002 1.94347 A16 1.97774 0.00000 0.00003 -0.00002 0.00001 1.97775 A17 1.85239 0.00000 0.00003 -0.00001 0.00002 1.85241 A18 1.91753 0.00000 0.00000 0.00001 0.00001 1.91753 A19 1.89846 0.00000 0.00001 0.00000 0.00001 1.89847 A20 1.87017 -0.00000 -0.00004 0.00001 -0.00003 1.87014 A21 1.95478 0.00001 -0.00003 0.00006 0.00003 1.95480 A22 1.89033 -0.00000 -0.00002 0.00001 -0.00001 1.89032 A23 1.87387 -0.00000 0.00002 -0.00003 -0.00001 1.87386 A24 1.89414 -0.00000 -0.00001 0.00001 -0.00001 1.89414 A25 1.94180 -0.00000 0.00002 -0.00003 -0.00001 1.94179 A26 1.90792 0.00000 0.00003 -0.00001 0.00001 1.90794 A27 2.14719 -0.00001 -0.00003 -0.00002 -0.00004 2.14715 A28 2.10855 0.00001 0.00001 0.00002 0.00003 2.10858 A29 2.02743 0.00000 0.00002 -0.00000 0.00002 2.02744 A30 1.92476 -0.00000 -0.00003 -0.00000 -0.00003 1.92473 A31 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A32 1.91885 0.00000 0.00001 -0.00000 0.00001 1.91886 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89657 0.00000 0.00002 0.00001 0.00002 1.89659 A35 1.89041 -0.00000 0.00000 -0.00000 0.00000 1.89041 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10719 0.00001 -0.00001 0.00001 0.00000 2.10720 A38 2.19686 -0.00001 0.00000 -0.00000 -0.00000 2.19686 A39 2.08106 0.00000 0.00001 -0.00001 -0.00000 2.08106 A40 2.04031 0.00000 0.00001 0.00001 0.00001 2.04032 A41 2.16182 -0.00000 -0.00001 0.00000 -0.00001 2.16181 A42 2.13310 -0.00000 -0.00001 0.00000 -0.00001 2.13309 A43 2.05667 -0.00000 -0.00002 -0.00000 -0.00002 2.05665 A44 2.09339 0.00000 0.00003 -0.00000 0.00003 2.09342 A45 1.99805 0.00000 -0.00001 0.00000 -0.00001 1.99804 A46 2.07510 0.00000 -0.00002 0.00001 -0.00001 2.07509 A47 2.21003 -0.00000 0.00003 -0.00001 0.00002 2.21005 A48 2.04691 -0.00000 -0.00001 0.00000 -0.00000 2.04691 A49 2.11218 0.00000 -0.00001 0.00001 0.00000 2.11218 A50 2.12409 -0.00000 0.00001 -0.00001 0.00000 2.12410 A51 2.06850 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A52 2.12153 0.00000 0.00000 0.00000 0.00001 2.12153 A53 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 -0.00000 -0.00000 -0.00001 -0.00001 1.93039 A55 2.14372 0.00001 0.00003 0.00001 0.00004 2.14375 A56 2.20905 -0.00001 -0.00003 -0.00000 -0.00003 2.20902 A57 1.92758 -0.00001 -0.00000 -0.00001 -0.00001 1.92756 A58 2.10505 0.00001 0.00001 0.00001 0.00001 2.10506 A59 2.25055 0.00000 -0.00000 0.00001 0.00000 2.25055 A60 2.06927 -0.00000 -0.00001 -0.00000 -0.00001 2.06925 A61 2.08531 0.00000 -0.00001 0.00000 -0.00000 2.08531 A62 2.12861 0.00000 0.00001 -0.00000 0.00001 2.12862 A63 2.12622 -0.00000 0.00001 -0.00000 0.00001 2.12623 A64 2.08713 0.00000 -0.00000 0.00000 -0.00000 2.08713 A65 2.06983 0.00000 -0.00001 -0.00000 -0.00001 2.06982 A66 2.00456 0.00000 -0.00001 -0.00000 -0.00001 2.00454 A67 2.12289 -0.00000 0.00002 -0.00001 0.00001 2.12290 A68 2.15573 0.00000 -0.00000 0.00001 0.00001 2.15573 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09981 -0.00000 0.00001 -0.00000 0.00001 2.09982 A71 2.07214 0.00000 -0.00001 0.00000 -0.00001 2.07213 A72 2.11022 -0.00000 -0.00001 0.00000 -0.00001 2.11021 A73 2.07330 0.00000 -0.00000 -0.00000 -0.00000 2.07330 A74 2.09967 0.00000 0.00001 0.00000 0.00001 2.09968 A75 2.09342 0.00000 0.00001 -0.00000 0.00001 2.09344 A76 2.09932 -0.00000 -0.00000 0.00000 0.00000 2.09933 A77 2.09043 -0.00000 -0.00001 -0.00000 -0.00001 2.09042 A78 2.09420 0.00000 0.00002 -0.00000 0.00002 2.09422 A79 2.09899 -0.00000 -0.00001 -0.00000 -0.00001 2.09898 A80 2.08999 -0.00000 -0.00001 0.00000 -0.00001 2.08998 A81 2.08748 -0.00000 -0.00002 0.00000 -0.00002 2.08746 A82 2.09645 0.00000 0.00001 -0.00000 0.00001 2.09646 A83 2.09925 0.00000 0.00001 -0.00000 0.00001 2.09927 A84 3.14057 0.00000 0.00003 -0.00001 0.00002 3.14059 A85 3.14115 -0.00000 -0.00011 0.00008 -0.00003 3.14112 D1 0.00633 -0.00000 0.00005 -0.00009 -0.00004 0.00629 D2 3.11544 -0.00000 -0.00001 0.00004 0.00002 3.11546 D3 -0.00381 0.00000 -0.00000 0.00003 0.00003 -0.00378 D4 3.13408 0.00000 0.00009 0.00002 0.00011 3.13419 D5 -2.78670 0.00000 0.00017 -0.00007 0.00010 -2.78660 D6 -0.70912 0.00000 0.00023 -0.00013 0.00010 -0.70902 D7 1.41683 -0.00000 0.00016 -0.00007 0.00009 1.41692 D8 3.11974 -0.00000 -0.00017 -0.00005 -0.00022 3.11952 D9 -0.00081 -0.00000 0.00006 -0.00010 -0.00004 -0.00085 D10 -0.99453 -0.00000 -0.00004 -0.00005 -0.00009 -0.99462 D11 1.09371 0.00000 -0.00008 -0.00001 -0.00009 1.09361 D12 -3.13107 0.00000 -0.00005 -0.00004 -0.00009 -3.13116 D13 2.12095 -0.00000 -0.00033 0.00001 -0.00032 2.12063 D14 -2.07400 -0.00000 -0.00037 0.00005 -0.00032 -2.07432 D15 -0.01559 -0.00000 -0.00034 0.00003 -0.00031 -0.01591 D16 -0.00398 -0.00000 0.00006 -0.00004 0.00002 -0.00396 D17 -3.13949 0.00000 0.00000 0.00007 0.00007 -3.13942 D18 -3.12170 0.00000 0.00033 -0.00010 0.00023 -3.12147 D19 0.02597 0.00000 0.00027 0.00001 0.00028 0.02625 D20 -0.00699 0.00000 -0.00008 0.00012 0.00004 -0.00694 D21 -3.11412 0.00000 -0.00002 -0.00001 -0.00003 -3.11415 D22 0.00403 -0.00000 0.00008 -0.00010 -0.00002 0.00401 D23 -3.13385 -0.00000 -0.00001 -0.00005 -0.00005 -3.13390 D24 0.00541 0.00000 -0.00017 0.00021 0.00004 0.00545 D25 -3.14090 -0.00000 0.00001 -0.00002 -0.00001 -3.14091 D26 0.00676 0.00000 -0.00015 0.00016 0.00001 0.00677 D27 -3.14119 -0.00000 -0.00009 0.00004 -0.00005 -3.14124 D28 -0.00773 -0.00000 0.00020 -0.00023 -0.00003 -0.00776 D29 3.13868 -0.00000 0.00002 -0.00000 0.00002 3.13870 D30 -0.91072 -0.00000 0.00008 0.00006 0.00015 -0.91057 D31 1.26151 0.00000 0.00009 0.00007 0.00015 1.26166 D32 -2.97401 -0.00000 0.00007 0.00006 0.00013 -2.97388 D33 -2.97846 0.00000 0.00008 0.00008 0.00016 -2.97830 D34 -0.80623 0.00000 0.00008 0.00009 0.00017 -0.80606 D35 1.24143 -0.00000 0.00007 0.00008 0.00015 1.24158 D36 1.18356 0.00000 0.00006 0.00010 0.00016 1.18372 D37 -2.92739 0.00000 0.00006 0.00010 0.00016 -2.92723 D38 -0.87973 0.00000 0.00005 0.00009 0.00014 -0.87959 D39 1.15522 0.00000 -0.00011 0.00005 -0.00006 1.15517 D40 -0.93077 0.00000 -0.00006 0.00001 -0.00006 -0.93083 D41 -3.03059 0.00000 -0.00010 0.00004 -0.00006 -3.03065 D42 -3.08121 -0.00000 -0.00008 -0.00000 -0.00008 -3.08128 D43 1.11599 -0.00000 -0.00003 -0.00005 -0.00008 1.11591 D44 -0.98383 -0.00000 -0.00007 -0.00002 -0.00009 -0.98392 D45 -0.97223 0.00000 -0.00003 -0.00003 -0.00006 -0.97229 D46 -3.05822 -0.00000 0.00002 -0.00008 -0.00006 -3.05828 D47 1.12515 -0.00000 -0.00002 -0.00005 -0.00007 1.12508 D48 -3.09397 -0.00000 -0.00007 0.00001 -0.00006 -3.09403 D49 0.05425 -0.00000 -0.00012 0.00002 -0.00010 0.05415 D50 1.13282 0.00000 -0.00008 0.00002 -0.00005 1.13277 D51 -2.00214 0.00000 -0.00012 0.00003 -0.00009 -2.00223 D52 -0.98260 0.00000 -0.00015 0.00007 -0.00007 -0.98267 D53 2.16562 -0.00000 -0.00020 0.00008 -0.00011 2.16551 D54 1.12643 -0.00000 0.00011 -0.00001 0.00009 1.12652 D55 -0.97758 0.00000 0.00012 -0.00001 0.00011 -0.97747 D56 -3.06578 0.00000 0.00011 -0.00001 0.00010 -3.06568 D57 -1.07931 -0.00000 0.00008 -0.00000 0.00008 -1.07923 D58 3.09986 -0.00000 0.00010 -0.00000 0.00010 3.09996 D59 1.01166 -0.00000 0.00009 0.00000 0.00009 1.01176 D60 -3.12139 0.00000 0.00013 -0.00002 0.00011 -3.12128 D61 1.05778 0.00000 0.00015 -0.00001 0.00013 1.05791 D62 -1.03042 0.00000 0.00014 -0.00001 0.00013 -1.03029 D63 1.96568 0.00000 0.00018 -0.00008 0.00010 1.96578 D64 -1.21272 0.00000 0.00011 0.00006 0.00018 -1.21254 D65 -2.13126 -0.00000 0.00016 -0.00007 0.00009 -2.13117 D66 0.97353 -0.00000 0.00010 0.00007 0.00017 0.97370 D67 -0.07156 -0.00000 0.00015 -0.00006 0.00009 -0.07148 D68 3.03323 0.00000 0.00008 0.00008 0.00016 3.03339 D69 0.00080 -0.00000 -0.00004 0.00002 -0.00002 0.00078 D70 -3.14009 -0.00000 -0.00003 -0.00001 -0.00003 -3.14012 D71 3.13605 0.00000 0.00001 0.00001 0.00001 3.13606 D72 -0.00484 0.00000 0.00002 -0.00002 0.00000 -0.00483 D73 3.13969 0.00000 0.00003 -0.00000 0.00003 3.13972 D74 0.00601 0.00000 0.00004 0.00000 0.00004 0.00606 D75 0.00429 -0.00000 -0.00001 0.00001 -0.00001 0.00428 D76 -3.12939 0.00000 -0.00000 0.00001 0.00001 -3.12938 D77 -3.13900 -0.00000 -0.00000 -0.00001 -0.00001 -3.13901 D78 0.00281 -0.00000 -0.00000 -0.00001 -0.00002 0.00279 D79 0.00191 -0.00000 -0.00002 0.00002 -0.00000 0.00190 D80 -3.13948 -0.00000 -0.00002 0.00001 -0.00001 -3.13948 D81 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00094 D82 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D83 3.13257 -0.00000 -0.00001 0.00000 -0.00001 3.13257 D84 -0.00807 -0.00000 -0.00001 -0.00001 -0.00002 -0.00808 D85 0.00086 0.00000 -0.00004 0.00003 -0.00001 0.00085 D86 -3.13663 0.00000 -0.00014 0.00004 -0.00010 -3.13674 D87 3.13840 -0.00000 0.00005 -0.00003 0.00002 3.13842 D88 0.00090 -0.00000 -0.00004 -0.00002 -0.00007 0.00084 D89 -3.05841 -0.00000 -0.00078 -0.00013 -0.00090 -3.05931 D90 0.08408 -0.00000 -0.00079 -0.00010 -0.00089 0.08319 D91 0.08740 -0.00000 -0.00088 -0.00006 -0.00094 0.08646 D92 -3.05330 -0.00000 -0.00088 -0.00004 -0.00093 -3.05423 D93 -3.14154 0.00000 0.00000 0.00000 0.00001 -3.14153 D94 0.00181 0.00000 0.00001 -0.00000 0.00000 0.00181 D95 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D96 -3.13999 0.00000 0.00001 0.00000 0.00001 -3.13999 D97 3.14110 0.00000 0.00000 -0.00001 -0.00001 3.14109 D98 -0.00227 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D99 -0.00143 0.00000 0.00001 -0.00001 -0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13690 -0.00000 -0.00006 0.00001 -0.00005 -3.13695 D102 0.01116 -0.00000 -0.00011 -0.00000 -0.00012 0.01104 D103 0.00381 -0.00000 -0.00005 -0.00002 -0.00007 0.00374 D104 -3.13132 -0.00000 -0.00010 -0.00003 -0.00013 -3.13145 D105 3.13764 0.00000 0.00005 -0.00001 0.00004 3.13768 D106 -0.00193 -0.00000 0.00005 -0.00001 0.00004 -0.00189 D107 -0.00309 0.00000 0.00004 0.00002 0.00005 -0.00304 D108 3.14053 0.00000 0.00004 0.00002 0.00005 3.14058 D109 -0.00198 0.00000 0.00002 0.00001 0.00003 -0.00195 D110 -3.14048 -0.00000 -0.00001 0.00000 -0.00001 -3.14048 D111 3.13325 0.00000 0.00008 0.00002 0.00010 3.13335 D112 -0.00525 0.00000 0.00005 0.00001 0.00006 -0.00519 D113 0.00056 -0.00000 -0.00000 -0.00001 -0.00001 0.00055 D114 -3.14002 -0.00000 -0.00001 -0.00000 -0.00002 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00001 -0.00001 3.14009 D116 -0.00048 0.00000 -0.00001 -0.00000 -0.00002 -0.00050 D117 -0.00063 0.00000 0.00001 0.00000 0.00001 -0.00061 D118 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14114 D119 3.13789 0.00000 0.00004 0.00001 0.00005 3.13794 D120 -0.00262 0.00000 0.00003 -0.00000 0.00003 -0.00259 D121 0.00133 -0.00000 -0.00002 -0.00001 -0.00003 0.00130 D122 -3.14135 0.00000 -0.00001 0.00001 -0.00000 -3.14135 D123 -3.14127 -0.00000 -0.00001 -0.00001 -0.00002 -3.14129 D124 -0.00077 0.00000 -0.00000 0.00001 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003165 0.000006 NO RMS Displacement 0.000522 0.000004 NO Predicted change in Energy=-7.729986D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754217 -1.797247 2.573613 2 9 0 -3.572507 -1.098641 1.758797 3 9 0 -7.054954 -1.117255 -1.393154 4 8 0 -0.881767 0.252759 -1.295766 5 7 0 -2.101938 2.062033 0.695680 6 7 0 1.546481 -1.029332 0.246048 7 7 0 -1.783952 2.764226 -0.427570 8 7 0 -3.431567 3.813422 0.715974 9 7 0 8.648376 1.036050 -1.643992 10 6 0 -1.568351 -0.225362 -0.156107 11 6 0 -0.895480 -1.586261 0.253971 12 6 0 -1.422420 0.808304 0.996987 13 6 0 -3.056948 -0.468062 -0.479513 14 6 0 -0.814802 -2.554232 -0.940795 15 6 0 0.474812 -1.414766 0.869797 16 6 0 -3.985575 -0.889261 0.476944 17 6 0 -3.549217 -0.279305 -1.776996 18 6 0 2.658847 -1.000610 1.069838 19 6 0 -5.327529 -1.114406 0.205045 20 6 0 -4.888584 -0.492212 -2.102384 21 6 0 -3.085765 2.704720 1.356643 22 6 0 2.416822 -1.384904 2.367429 23 6 0 -5.756598 -0.906324 -1.100404 24 6 0 3.952142 -0.572658 0.505877 25 6 0 -2.612142 3.799694 -0.367586 26 6 0 5.139488 -0.612986 1.258993 27 6 0 4.011762 -0.108556 -0.820222 28 6 0 6.346306 -0.200639 0.711942 29 6 0 5.214431 0.305667 -1.377596 30 6 0 6.393491 0.263714 -0.614560 31 6 0 7.637135 0.689682 -1.183078 32 1 0 -1.540563 -2.025580 1.019918 33 1 0 -0.360902 1.019579 1.141250 34 1 0 -1.843146 0.425605 1.925995 35 1 0 -0.159513 -2.148576 -1.712295 36 1 0 -1.805425 -2.721246 -1.370666 37 1 0 -0.415356 -3.517978 -0.613626 38 1 0 -1.053892 1.213260 -1.363758 39 1 0 -2.850408 0.035776 -2.542241 40 1 0 -6.007761 -1.438772 0.982799 41 1 0 -5.258074 -0.342831 -3.110266 42 1 0 -3.505692 2.338599 2.282808 43 1 0 3.105178 -1.444755 3.197253 44 1 0 -2.617117 4.566636 -1.129477 45 1 0 5.127193 -0.974855 2.281465 46 1 0 3.099392 -0.077038 -1.403492 47 1 0 7.255290 -0.237387 1.302276 48 1 0 5.248179 0.663124 -2.401021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457860 0.000000 3 F 8.785260 4.697083 0.000000 4 O 4.674513 4.289140 6.324134 0.000000 5 N 5.155415 3.644537 6.245275 2.954344 0.000000 6 N 2.575838 5.338282 8.756678 3.149180 4.803090 7 N 6.021332 4.785485 6.616775 2.806273 1.362306 8 N 7.242321 5.023516 6.472166 4.819430 2.199020 9 N 9.387946 12.864131 15.852263 9.568617 11.049705 10 C 3.913633 2.906220 5.694609 1.413797 2.498486 11 C 2.854253 3.109461 6.393130 2.404967 3.867906 12 C 3.743314 2.973158 6.414515 2.420259 1.457521 13 C 5.060958 2.381903 4.152138 2.432543 2.948644 14 C 3.922488 4.124497 6.419426 2.830139 5.064057 15 C 1.768431 4.155845 7.868090 3.051330 4.331061 16 C 5.261757 1.362943 3.601436 3.752377 3.508000 17 C 6.304879 3.629557 3.624871 2.762239 3.700082 18 C 2.554131 6.270091 10.021869 4.438802 5.673169 19 C 6.562318 2.344034 2.353349 4.887369 4.553561 20 C 7.443740 4.124140 2.363651 4.154539 4.703054 21 C 6.041042 3.855412 6.158193 4.231430 1.348271 22 C 1.725338 6.026975 10.194516 5.194384 5.924129 23 C 7.528802 3.603092 1.347562 5.014541 5.039206 24 C 4.000234 7.646358 11.182981 5.224357 6.605263 25 C 7.163014 5.425633 6.705726 4.054191 2.100073 26 C 4.728774 8.739824 12.489700 6.597865 7.740239 27 C 4.998139 8.071725 11.127351 4.929840 6.662338 28 C 6.106262 10.014248 13.596521 7.515417 8.746015 29 C 6.318846 9.435005 12.351630 6.096976 7.804649 30 C 6.798045 10.334890 13.541564 7.307088 8.781970 31 C 8.226305 11.726414 14.804278 8.530843 10.013122 32 H 2.780669 2.352435 6.087404 3.314699 4.138701 33 H 3.351070 3.896489 7.469913 2.607367 2.077607 34 H 3.479480 2.311270 6.368682 3.366582 2.063624 35 H 4.396288 4.979897 6.979440 2.541959 5.224996 36 H 4.791960 3.943217 5.489157 3.115037 5.218952 37 H 3.806221 4.631326 7.103197 3.860222 5.974560 38 H 5.275918 4.630191 6.437773 0.978168 2.461727 39 H 6.521140 4.506357 4.508668 2.340156 3.892307 40 H 6.955828 2.578434 2.616322 5.859092 5.252954 41 H 8.400563 5.207702 2.603264 4.774851 5.498162 42 H 5.944461 3.477596 6.168702 4.903255 2.136818 43 H 2.457680 6.839621 11.153806 6.242156 6.757921 44 H 8.098011 6.430417 7.215992 4.652809 3.141598 45 H 4.459215 8.716265 12.725086 7.100085 7.999859 46 H 4.927102 7.453722 10.207492 3.996247 6.002998 47 H 6.805395 10.871584 14.588441 8.555802 9.654688 48 H 7.141156 9.910217 12.472074 6.242293 8.097575 6 7 8 9 10 6 N 0.000000 7 N 5.092801 0.000000 8 N 6.960895 2.263436 0.000000 9 N 7.633804 10.644235 12.617776 0.000000 10 C 3.241956 3.009619 4.532535 10.401273 0.000000 11 C 2.504677 4.492284 5.983457 10.077895 1.572567 12 C 3.571441 2.446568 3.625793 10.413817 1.555438 13 C 4.693935 3.474320 4.461012 11.858878 1.542535 14 C 3.051160 5.430345 7.080916 10.145756 2.570449 15 C 1.298498 4.924342 6.528201 8.895661 2.577145 16 C 5.538644 4.360419 4.741233 12.954610 2.585437 17 C 5.533659 3.768315 4.793658 12.269031 2.560082 18 C 1.384490 6.012875 7.771310 6.883845 4.469133 19 C 6.874659 5.291590 5.304640 14.260762 3.879723 20 C 6.871222 4.800847 5.348320 13.630664 3.857868 21 C 6.052625 2.209451 1.326369 12.226134 3.629923 22 C 2.320384 6.532517 7.997095 7.796460 4.857404 23 C 7.427182 5.450464 5.566058 14.545501 4.347047 24 C 2.462370 6.701408 8.590750 5.409667 5.570877 25 C 6.402357 1.327287 1.358583 11.664742 4.163568 26 C 3.756208 7.885687 9.661829 4.843443 6.866430 27 C 2.839431 6.480536 8.552482 4.846329 5.620708 28 C 4.893067 8.728688 10.569744 3.518431 7.962155 29 C 4.227564 7.478263 9.562461 3.520853 6.912319 30 C 5.089805 8.553250 10.531026 2.596294 7.990013 31 C 6.487948 9.676331 11.656771 1.164054 9.307682 32 H 3.334851 5.009660 6.145097 10.967428 2.150486 33 H 2.938968 2.744095 4.173176 9.430002 2.165859 34 H 4.053226 3.318420 3.932496 11.099077 2.198731 35 H 2.828114 5.331504 7.221374 9.366185 2.846980 36 H 4.087984 5.565994 7.049843 11.111883 2.785820 37 H 3.283475 6.432244 8.038333 10.195689 3.518529 38 H 3.792444 1.953185 4.091389 9.707932 1.947492 39 H 5.314287 3.612977 5.022382 11.577109 2.721304 40 H 7.601119 6.123307 5.856066 15.093944 4.741079 41 H 7.618274 5.377749 5.937229 14.051357 4.728098 42 H 6.404358 3.239089 2.153036 12.838916 4.034290 43 H 3.363291 7.399895 8.748383 7.766538 5.879951 44 H 7.109323 2.106068 2.153219 11.816983 5.001060 45 H 4.119149 8.311649 9.931300 5.643730 7.164761 46 H 2.457514 5.733432 7.891846 5.664630 4.833818 47 H 5.859461 9.680389 11.443850 3.498976 8.943359 48 H 4.855301 7.600000 9.745667 3.503357 7.231468 11 12 13 14 15 11 C 0.000000 12 C 2.561968 0.000000 13 C 2.541715 2.545750 0.000000 14 C 1.539787 3.928212 3.097113 0.000000 15 C 1.512069 2.925356 3.897463 2.497946 0.000000 16 C 3.175565 3.118002 1.398058 3.851742 4.508386 17 C 3.588214 3.660757 1.400507 3.653977 4.948494 18 C 3.693489 4.464775 5.945957 4.303792 2.231938 19 C 4.457365 4.424236 2.458032 4.873474 5.848014 20 C 4.763846 4.828222 2.447280 4.711360 6.200885 21 C 4.942242 2.548032 3.665903 6.171878 5.466708 22 C 3.934284 4.629044 6.237614 4.770227 2.452589 23 C 5.091868 5.111174 2.804584 5.211759 6.555203 24 C 4.958859 5.570831 7.078790 5.361273 3.596304 25 C 5.686982 3.496557 4.292332 6.628075 6.184739 26 C 6.195011 6.719177 8.380034 6.637852 4.749055 27 C 5.236270 5.802863 7.086042 5.412171 4.131872 28 C 7.387364 7.839153 9.482208 7.717021 5.997788 29 C 6.600940 7.066758 8.355891 6.687411 5.520385 30 C 7.570062 7.998883 9.479690 7.746402 6.328615 31 C 8.947096 9.318921 10.779554 9.056319 7.742213 32 H 1.093531 2.836438 2.640753 2.156525 2.111248 33 H 2.804183 1.091911 3.479743 4.160897 2.588077 34 H 2.782327 1.089277 2.838736 4.260917 3.142523 35 H 2.173487 4.204555 3.569175 1.090493 2.758269 36 H 2.180742 4.267340 2.727141 1.092711 3.453411 37 H 2.171353 4.724931 4.037076 1.093345 2.723316 38 H 3.237200 2.423411 2.760610 3.798693 3.772563 39 H 3.777770 3.893852 2.133391 3.662849 4.980278 40 H 5.166078 5.106359 3.433356 5.649008 6.483602 41 H 5.647693 5.736452 3.432419 5.416601 7.060873 42 H 5.131658 2.887068 3.963475 6.447659 5.650554 43 H 4.968722 5.515124 7.241846 5.806946 3.512374 44 H 6.537285 4.480425 5.095496 7.347837 7.023837 45 H 6.384131 6.908471 8.652167 6.941520 4.881698 46 H 4.580822 5.195470 6.237560 4.655265 3.720992 47 H 8.327872 8.745817 10.467580 8.690542 6.895516 48 H 7.060684 7.487618 8.599239 7.017363 6.148245 16 17 18 19 20 16 C 0.000000 17 C 2.375437 0.000000 18 C 6.671751 6.867663 0.000000 19 C 1.387609 2.790748 8.033866 0.000000 20 C 2.761522 1.394672 8.202753 2.429820 0.000000 21 C 3.807916 4.351884 6.841951 4.575741 5.043352 22 C 6.694048 7.347940 1.374772 8.045125 8.610753 23 C 2.371675 2.392376 8.691292 1.389819 1.388849 24 C 7.944080 7.846524 1.474384 9.300337 9.217804 25 C 4.958411 4.416195 7.272718 5.643546 5.158698 26 C 9.162680 9.209895 2.517859 10.531888 10.577129 27 C 8.139382 7.623187 2.489672 9.449088 9.000405 28 C 10.357470 10.204037 3.790171 11.720509 11.585689 29 C 9.460828 8.792226 3.771910 10.754268 10.160356 30 C 10.499797 10.025147 4.287573 11.830185 11.404834 31 C 11.846354 11.243938 5.719796 13.162983 12.614897 32 H 2.750295 3.860944 4.322973 3.979367 4.827963 33 H 4.150087 4.513160 3.633888 5.486142 5.771185 34 H 2.901486 4.137598 4.799483 4.180218 5.132729 35 H 4.584473 3.871492 4.123256 5.608395 5.025915 36 H 3.394537 3.028033 5.370882 4.179714 3.874257 37 H 4.565738 4.654408 4.315312 5.529631 5.601912 38 H 4.050129 2.936863 4.960649 5.113037 4.261346 39 H 3.355558 1.083147 6.668815 3.873839 2.150908 40 H 2.155711 3.873664 8.678113 1.082973 3.415682 41 H 3.845245 2.168372 8.976835 3.404621 1.083819 42 H 3.729680 4.830873 7.114995 4.422605 5.399610 43 H 7.614948 8.389422 2.218642 8.953936 9.638138 44 H 5.849793 4.977071 7.979160 6.434401 5.630102 45 H 9.290111 9.603904 2.749806 10.659840 10.943804 46 H 7.375127 6.662163 2.676645 8.641557 8.029232 47 H 11.289958 11.234813 4.665172 12.660979 12.614686 48 H 9.795651 8.869710 4.638913 11.036158 10.206760 21 22 23 24 25 21 C 0.000000 22 C 6.930020 0.000000 23 C 5.119577 8.891552 0.000000 24 C 7.810067 2.546041 9.846375 0.000000 25 C 2.096724 7.723395 5.707121 7.935377 0.000000 26 C 8.869695 3.039309 11.152466 1.406628 9.066712 27 C 7.939028 3.786029 9.804887 1.406230 7.704246 28 C 9.890436 4.425377 12.258176 2.431642 9.870250 29 C 9.062272 4.970901 11.041252 2.431522 8.630387 30 C 9.985011 5.236802 12.215961 2.813376 9.678097 31 C 11.202283 6.645425 13.488742 4.245615 10.741735 32 H 4.987662 4.229320 4.850098 5.704825 6.083359 33 H 3.211071 3.873087 6.152045 4.641256 3.882487 34 H 2.657560 4.649746 5.123303 6.049680 4.151667 35 H 6.444829 4.885165 5.765845 4.930467 6.573092 36 H 6.206335 5.795389 4.356461 6.425529 6.646774 37 H 7.052306 4.632270 5.965447 5.385466 7.644261 38 H 3.708578 5.719971 5.165021 5.634306 3.179645 39 H 4.730745 7.339407 3.378223 7.479031 4.353501 40 H 5.083930 8.537780 2.164790 10.008859 6.387119 41 H 5.827501 9.486573 2.146066 9.897342 5.628833 42 H 1.080817 6.996270 5.200214 8.200743 3.155601 43 H 7.676833 1.079827 9.863612 2.953203 8.538154 44 H 3.141203 8.543401 6.309555 8.499522 1.081066 45 H 9.046947 2.742561 11.397308 2.166845 9.471594 46 H 7.322069 4.049230 8.899895 2.149073 6.980241 47 H 10.751575 5.085481 13.248758 3.414300 10.791324 48 H 9.367112 5.911778 11.191957 3.414224 8.703883 26 27 28 29 30 26 C 0.000000 27 C 2.418543 0.000000 28 C 1.387698 2.793939 0.000000 29 C 2.793053 1.388761 2.429744 0.000000 30 C 2.418952 2.419403 1.406221 1.405051 0.000000 31 C 3.728122 3.729902 2.459677 2.460650 1.432240 32 H 6.831959 6.155438 8.101108 7.537422 8.417933 33 H 5.738765 4.923439 6.830803 6.159431 7.019688 34 H 7.090892 6.488990 8.302604 7.793426 8.621068 35 H 6.266259 4.728320 7.210899 5.917314 7.068665 36 H 7.719565 6.400688 8.783020 7.644647 8.758077 37 H 6.542322 5.591621 7.647349 6.848242 7.788556 38 H 6.969358 5.263410 7.814766 6.333702 7.544961 39 H 8.871793 7.076409 9.758337 8.152967 9.445506 40 H 11.181206 10.266996 12.418909 11.599660 12.619075 41 H 11.281520 9.551390 12.218474 10.634662 11.931278 42 H 9.192344 8.492908 10.294524 9.673258 10.521108 43 H 2.930377 4.329830 4.269603 5.333121 5.316182 44 H 9.627990 8.117579 10.317979 8.919112 9.998566 45 H 1.084688 3.408096 2.132850 3.877638 3.394779 46 H 3.396772 1.083337 3.877214 2.149540 3.404352 47 H 2.149317 3.878410 1.084480 3.411998 2.160569 48 H 3.877625 2.150149 3.412112 1.084580 2.159331 31 32 33 34 35 31 C 0.000000 32 H 9.821200 0.000000 33 H 8.335462 3.267922 0.000000 34 H 9.980571 2.630749 1.779235 0.000000 35 H 8.314054 3.063889 4.268546 4.764261 0.000000 36 H 10.041492 2.503796 4.731822 4.557638 1.775863 37 H 9.103367 2.482300 4.865386 4.903072 1.774202 38 H 8.708658 4.050783 2.606303 3.473586 3.496188 39 H 10.595446 4.319011 4.553418 4.596920 3.563863 40 H 13.978716 4.505727 6.160813 4.659349 6.478376 41 H 13.079241 5.806027 6.626752 6.133200 5.586623 42 H 11.785325 4.950018 3.596203 2.559476 6.876955 43 H 6.654454 5.163434 4.723749 5.440612 5.937780 44 H 10.962815 7.016849 4.777899 5.204140 7.174507 45 H 4.590593 6.866913 5.949541 7.118516 6.728818 46 H 4.607337 5.585599 4.433048 5.980537 3.873898 47 H 2.679971 8.980222 7.720898 9.143857 8.229191 48 H 2.681641 8.063434 6.643533 8.310618 6.133770 36 37 38 39 40 36 H 0.000000 37 H 1.772057 0.000000 38 H 4.005645 4.832706 0.000000 39 H 3.172656 4.719979 2.450053 0.000000 40 H 4.984291 6.176298 6.089370 4.956720 0.000000 41 H 4.539146 6.306083 4.811118 2.502568 4.303057 42 H 6.468447 7.227656 4.535985 5.386417 4.713693 43 H 6.827103 5.587058 6.720546 8.402545 9.378139 44 H 7.336909 8.394929 3.707248 4.751738 7.212704 45 H 8.028022 6.750473 7.502087 9.377187 11.220024 46 H 5.572266 4.981708 4.349277 6.058844 9.512567 47 H 9.767842 8.559893 8.846164 10.815732 13.321182 48 H 7.891066 7.263059 6.410511 8.124077 11.940033 41 42 43 44 45 41 H 0.000000 42 H 6.272652 0.000000 43 H 10.532949 7.671608 0.000000 44 H 5.916168 4.171020 9.359598 0.000000 45 H 11.718531 9.246928 2.268925 10.115185 0.000000 46 H 8.534105 7.940481 4.799744 7.370024 4.300809 47 H 13.268983 11.108370 4.719333 11.245286 2.455905 48 H 10.578106 10.068552 6.354234 8.872266 4.962186 46 47 48 46 H 0.000000 47 H 4.961691 0.000000 48 H 2.481973 4.307415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693401 0.0623313 0.0590573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1839173529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000005 -0.000036 0.000032 Rot= 1.000000 -0.000018 -0.000003 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549788 A.U. after 6 cycles NFock= 6 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 -0.000002197 -0.000000285 -0.000012236 2 9 -0.000001778 -0.000000275 -0.000002977 3 9 0.000000677 -0.000000445 0.000000964 4 8 0.000004498 -0.000002279 -0.000004116 5 7 0.000006138 0.000006275 0.000006761 6 7 0.000009370 0.000001047 -0.000006359 7 7 0.000002467 -0.000004503 -0.000009421 8 7 0.000001204 0.000004930 0.000004298 9 7 0.000000948 0.000001248 -0.000001094 10 6 -0.000003333 -0.000002739 0.000006606 11 6 -0.000001988 0.000001353 -0.000000799 12 6 0.000001634 0.000000410 0.000002088 13 6 0.000001279 0.000002549 -0.000014601 14 6 0.000001989 -0.000002783 -0.000005690 15 6 -0.000004119 -0.000004454 0.000019675 16 6 -0.000008782 -0.000004218 0.000010559 17 6 0.000002647 0.000000449 0.000004230 18 6 -0.000009550 -0.000001074 -0.000003373 19 6 0.000009140 -0.000000371 0.000007404 20 6 -0.000005190 -0.000000553 0.000001970 21 6 -0.000007265 -0.000006845 -0.000007048 22 6 0.000005252 -0.000000478 0.000003104 23 6 0.000000993 0.000003223 -0.000009579 24 6 0.000003442 0.000001005 0.000001219 25 6 -0.000006366 -0.000003794 0.000014657 26 6 0.000003749 -0.000000296 0.000001500 27 6 0.000000125 0.000003253 -0.000007994 28 6 -0.000001014 -0.000002310 0.000005499 29 6 -0.000001015 0.000000557 0.000000302 30 6 -0.000000096 0.000002084 -0.000005314 31 6 -0.000004348 0.000001224 0.000003384 32 1 0.000003164 0.000000680 -0.000002344 33 1 -0.000000561 -0.000000875 0.000000715 34 1 -0.000000567 -0.000000025 -0.000000457 35 1 -0.000000393 0.000001183 -0.000000931 36 1 0.000000792 0.000000954 -0.000000379 37 1 -0.000001109 0.000001336 -0.000000996 38 1 -0.000001316 0.000003249 0.000001002 39 1 0.000000517 0.000000576 0.000000276 40 1 -0.000001388 -0.000001520 -0.000000929 41 1 -0.000000536 0.000001141 -0.000000491 42 1 0.000000489 0.000001358 0.000001303 43 1 0.000000705 -0.000001445 -0.000001137 44 1 0.000000742 -0.000001052 0.000002472 45 1 0.000000063 -0.000000385 -0.000001205 46 1 0.000001723 0.000001166 0.000000493 47 1 0.000000299 -0.000000164 0.000000136 48 1 -0.000001137 0.000001919 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019675 RMS 0.000004361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009893 RMS 0.000002086 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.21D-09 DEPred=-7.73D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.13D-03 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00311 0.00425 0.00638 Eigenvalues --- 0.00739 0.00956 0.01205 0.01360 0.01455 Eigenvalues --- 0.01612 0.01742 0.01895 0.01922 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02120 Eigenvalues --- 0.02128 0.02130 0.02141 0.02161 0.02167 Eigenvalues --- 0.02190 0.02197 0.02226 0.02234 0.02244 Eigenvalues --- 0.02382 0.02399 0.02444 0.02840 0.03362 Eigenvalues --- 0.03774 0.04817 0.04890 0.05290 0.05525 Eigenvalues --- 0.05629 0.05752 0.05810 0.06434 0.07038 Eigenvalues --- 0.07340 0.08150 0.08210 0.09420 0.12886 Eigenvalues --- 0.14544 0.15564 0.15973 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16047 0.16146 0.16166 0.16275 0.17199 Eigenvalues --- 0.18015 0.19053 0.19456 0.21942 0.22258 Eigenvalues --- 0.22499 0.22702 0.23526 0.23785 0.23963 Eigenvalues --- 0.24326 0.24621 0.24806 0.24995 0.25010 Eigenvalues --- 0.25155 0.25449 0.25769 0.25966 0.26076 Eigenvalues --- 0.26577 0.27444 0.27886 0.28642 0.30190 Eigenvalues --- 0.31198 0.31708 0.32917 0.34094 0.34425 Eigenvalues --- 0.34532 0.34641 0.34722 0.34790 0.35113 Eigenvalues --- 0.35304 0.35431 0.35452 0.35493 0.35538 Eigenvalues --- 0.35631 0.35651 0.35748 0.35905 0.36074 Eigenvalues --- 0.36526 0.40864 0.41132 0.41382 0.41949 Eigenvalues --- 0.42085 0.42508 0.43841 0.44521 0.45329 Eigenvalues --- 0.45712 0.46153 0.46581 0.47010 0.47114 Eigenvalues --- 0.47659 0.47933 0.48442 0.50341 0.51186 Eigenvalues --- 0.51791 0.53595 0.54008 0.55009 0.59887 Eigenvalues --- 0.61587 0.66586 1.25842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.28032989D-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: 1.25589 -0.25589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014979 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 3.34185 -0.00001 -0.00001 -0.00003 -0.00005 3.34180 R2 3.26042 0.00000 0.00000 0.00000 0.00001 3.26043 R3 2.57559 -0.00000 -0.00000 -0.00001 -0.00001 2.57558 R4 2.54652 -0.00000 0.00000 0.00000 0.00000 2.54653 R5 2.67169 0.00000 0.00001 0.00001 0.00002 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 -0.00000 0.00001 0.00000 0.00001 2.57440 R8 2.75432 -0.00000 0.00000 -0.00000 0.00000 2.75432 R9 2.54786 0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45381 0.00001 -0.00000 0.00001 0.00001 2.45382 R11 2.61631 -0.00000 -0.00000 -0.00001 -0.00001 2.61630 R12 2.50821 0.00000 0.00000 0.00000 0.00000 2.50821 R13 2.50647 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56735 -0.00000 -0.00001 -0.00001 -0.00001 2.56734 R15 2.19974 0.00000 -0.00000 0.00000 -0.00000 2.19974 R16 2.97172 0.00000 -0.00000 -0.00000 -0.00001 2.97171 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90977 0.00000 0.00000 0.00001 0.00001 2.90979 R20 2.85740 0.00000 0.00000 0.00001 0.00001 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R24 2.64195 0.00001 0.00001 0.00002 0.00002 2.64197 R25 2.64657 -0.00000 -0.00001 -0.00001 -0.00001 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62220 -0.00001 -0.00000 -0.00001 -0.00001 2.62219 R30 2.63555 0.00000 0.00000 0.00001 0.00001 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78618 0.00000 0.00000 0.00001 0.00001 2.78619 R34 2.62638 0.00001 0.00000 0.00001 0.00001 2.62639 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62454 -0.00000 -0.00000 -0.00001 -0.00001 2.62453 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R40 2.65814 0.00000 -0.00000 0.00000 0.00000 2.65814 R41 2.65739 0.00001 -0.00000 0.00001 0.00001 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00001 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04977 R45 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R46 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 R47 2.65737 0.00001 0.00000 0.00001 0.00001 2.65738 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70654 -0.00000 0.00000 -0.00000 -0.00000 2.70654 A1 1.55622 0.00000 0.00000 0.00001 0.00001 1.55623 A2 1.87827 -0.00000 0.00000 -0.00001 -0.00001 1.87826 A3 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10017 A4 1.90586 0.00000 -0.00000 0.00001 0.00001 1.90587 A5 2.27690 -0.00000 0.00000 -0.00001 -0.00001 2.27690 A6 1.96431 -0.00000 0.00000 -0.00001 -0.00000 1.96430 A7 1.79180 -0.00001 0.00000 -0.00002 -0.00002 1.79178 A8 1.79215 -0.00000 0.00001 -0.00001 -0.00001 1.79214 A9 1.87033 -0.00000 -0.00001 -0.00001 -0.00001 1.87032 A10 1.90423 0.00000 -0.00000 -0.00001 -0.00002 1.90421 A11 1.93142 -0.00000 0.00000 -0.00001 -0.00001 1.93141 A12 1.91946 0.00000 0.00000 0.00002 0.00002 1.91948 A13 1.90862 0.00000 0.00000 0.00001 0.00001 1.90863 A14 1.92893 -0.00000 -0.00000 0.00000 0.00000 1.92893 A15 1.94347 -0.00000 -0.00001 -0.00000 -0.00001 1.94346 A16 1.97775 0.00000 0.00000 0.00001 0.00002 1.97777 A17 1.85241 0.00000 0.00001 0.00000 0.00001 1.85242 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87014 -0.00000 -0.00001 -0.00001 -0.00002 1.87012 A21 1.95480 -0.00000 0.00001 -0.00001 -0.00001 1.95480 A22 1.89032 0.00000 -0.00000 0.00001 0.00000 1.89032 A23 1.87386 -0.00000 -0.00000 -0.00001 -0.00001 1.87385 A24 1.89414 0.00000 -0.00000 0.00000 0.00000 1.89414 A25 1.94179 0.00000 -0.00000 0.00001 0.00000 1.94179 A26 1.90794 0.00000 0.00000 0.00000 0.00001 1.90795 A27 2.14715 -0.00000 -0.00001 -0.00000 -0.00002 2.14713 A28 2.10858 0.00000 0.00001 0.00000 0.00001 2.10859 A29 2.02744 0.00000 0.00000 0.00000 0.00001 2.02745 A30 1.92473 0.00000 -0.00001 0.00000 -0.00001 1.92472 A31 1.93246 -0.00000 -0.00000 -0.00001 -0.00001 1.93246 A32 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89659 0.00000 0.00001 0.00001 0.00001 1.89661 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97862 0.00000 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A55 2.14375 0.00000 0.00001 0.00001 0.00002 2.14377 A56 2.20902 -0.00000 -0.00001 -0.00001 -0.00002 2.20900 A57 1.92756 -0.00000 -0.00000 -0.00001 -0.00001 1.92755 A58 2.10506 0.00000 0.00000 0.00001 0.00001 2.10507 A59 2.25055 0.00000 0.00000 0.00000 0.00000 2.25056 A60 2.06925 -0.00000 -0.00000 -0.00001 -0.00001 2.06924 A61 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08531 A62 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A63 2.12623 -0.00000 0.00000 -0.00001 -0.00001 2.12623 A64 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A65 2.06982 0.00000 -0.00000 0.00000 0.00000 2.06982 A66 2.00454 0.00001 -0.00000 0.00002 0.00002 2.00456 A67 2.12290 -0.00001 0.00000 -0.00002 -0.00002 2.12288 A68 2.15573 -0.00000 0.00000 -0.00000 -0.00000 2.15573 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 0.00000 -0.00000 0.00000 2.09982 A71 2.07213 0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11021 -0.00000 -0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 0.00000 -0.00000 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-0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 -0.00000 0.00001 0.00000 0.00001 3.13796 D120 -0.00259 -0.00000 0.00001 0.00000 0.00001 -0.00258 D121 0.00130 0.00000 -0.00001 0.00000 -0.00000 0.00130 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000770 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-2.999557D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754305 -1.797418 2.573575 2 9 0 -3.572564 -1.098566 1.758802 3 9 0 -7.054914 -1.117104 -1.393252 4 8 0 -0.881705 0.252811 -1.295673 5 7 0 -2.101991 2.062028 0.695762 6 7 0 1.546504 -1.029329 0.246060 7 7 0 -1.784069 2.764199 -0.427526 8 7 0 -3.431772 3.813299 0.716001 9 7 0 8.648390 1.036028 -1.644058 10 6 0 -1.568331 -0.225340 -0.156040 11 6 0 -0.895462 -1.586245 0.254010 12 6 0 -1.422432 0.808319 0.997065 13 6 0 -3.056920 -0.468023 -0.479509 14 6 0 -0.814818 -2.554200 -0.940779 15 6 0 0.474846 -1.414790 0.869826 16 6 0 -3.985588 -0.889191 0.476938 17 6 0 -3.549141 -0.279258 -1.777001 18 6 0 2.658888 -1.000657 1.069818 19 6 0 -5.327535 -1.114297 0.204997 20 6 0 -4.888509 -0.492128 -2.102428 21 6 0 -3.085936 2.704602 1.356656 22 6 0 2.416905 -1.385040 2.367392 23 6 0 -5.756557 -0.906206 -1.100472 24 6 0 3.952176 -0.572681 0.505848 25 6 0 -2.612316 3.799623 -0.367530 26 6 0 5.139485 -0.612779 1.259037 27 6 0 4.011826 -0.108793 -0.820328 28 6 0 6.346296 -0.200436 0.711978 29 6 0 5.214492 0.305429 -1.377707 30 6 0 6.393515 0.263695 -0.614604 31 6 0 7.637155 0.689663 -1.183127 32 1 0 -1.540528 -2.025576 1.019963 33 1 0 -0.360922 1.019625 1.141331 34 1 0 -1.843160 0.425608 1.926067 35 1 0 -0.159494 -2.148556 -1.712255 36 1 0 -1.805445 -2.721141 -1.370669 37 1 0 -0.415440 -3.517977 -0.613621 38 1 0 -1.053839 1.213315 -1.363644 39 1 0 -2.850293 0.035795 -2.542221 40 1 0 -6.007809 -1.438643 0.982723 41 1 0 -5.257968 -0.342741 -3.110321 42 1 0 -3.505854 2.338482 2.282825 43 1 0 3.105291 -1.444977 3.197186 44 1 0 -2.617326 4.566560 -1.129426 45 1 0 5.127161 -0.974448 2.281580 46 1 0 3.099484 -0.077440 -1.403648 47 1 0 7.255252 -0.237002 1.302369 48 1 0 5.248262 0.662717 -2.401192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458032 0.000000 3 F 8.785354 4.697078 0.000000 4 O 4.674510 4.289145 6.324136 0.000000 5 N 5.155573 3.644447 6.245182 2.954349 0.000000 6 N 2.575823 5.338355 8.756679 3.149130 4.803148 7 N 6.021486 4.785363 6.616566 2.806244 1.362312 8 N 7.242511 5.023314 6.471860 4.819413 2.199018 9 N 9.387940 12.864201 15.852212 9.568569 11.049802 10 C 3.913676 2.906216 5.694605 1.413806 2.498482 11 C 2.854243 3.109519 6.393154 2.404961 3.867913 12 C 3.743453 2.973134 6.414493 2.420252 1.457521 13 C 5.061032 2.381913 4.152131 2.432547 2.948611 14 C 3.922441 4.124533 6.419407 2.830147 5.064053 15 C 1.768407 4.155936 7.868127 3.051313 4.331126 16 C 5.261877 1.362939 3.601432 3.752387 3.507922 17 C 6.304916 3.629561 3.624871 2.762243 3.700057 18 C 2.554124 6.270190 10.021887 4.438753 5.673264 19 C 6.562438 2.344031 2.353348 4.887371 4.553463 20 C 7.443799 4.124145 2.363649 4.154548 4.703006 21 C 6.041236 3.855206 6.157939 4.231401 1.348269 22 C 1.725343 6.027122 10.194587 5.194366 5.924276 23 C 7.528891 3.603092 1.347564 5.014539 5.039119 24 C 4.000232 7.646448 11.182979 5.224301 6.605354 25 C 7.163177 5.425461 6.705444 4.054176 2.100062 26 C 4.728761 8.739883 12.489690 6.597766 7.740210 27 C 4.998147 8.071836 11.127339 4.929844 6.662563 28 C 6.106247 10.014303 13.596496 7.515324 8.746003 29 C 6.318850 9.435107 12.351606 6.096976 7.804860 30 C 6.798041 10.334968 13.541534 7.307038 8.782066 31 C 8.226300 11.726488 14.804237 8.530796 10.013220 32 H 2.780652 2.352531 6.087477 3.314704 4.138701 33 H 3.351236 3.896492 7.469890 2.607337 2.077609 34 H 3.479646 2.311261 6.368691 3.366580 2.063617 35 H 4.396210 4.979936 6.979432 2.541987 5.225022 36 H 4.791935 3.943228 5.489114 3.115014 5.218887 37 H 3.806158 4.631347 7.103142 3.860238 5.974562 38 H 5.275944 4.630166 6.437750 0.978171 2.461725 39 H 6.521132 4.506357 4.508674 2.340153 3.892314 40 H 6.955984 2.578442 2.616310 5.859099 5.252852 41 H 8.400606 5.207707 2.603263 4.774862 5.498125 42 H 5.944675 3.477406 6.168504 4.903247 2.136827 43 H 2.457690 6.839788 11.153896 6.242148 6.758106 44 H 8.098168 6.430241 7.215666 4.652789 3.141586 45 H 4.459193 8.716302 12.725081 7.099956 7.999727 46 H 4.927118 7.453860 10.207488 3.996322 6.003348 47 H 6.805378 10.871625 14.588413 8.555688 9.654610 48 H 7.141164 9.910330 12.472042 6.242331 8.097865 6 7 8 9 10 6 N 0.000000 7 N 5.092866 0.000000 8 N 6.960971 2.263447 0.000000 9 N 7.633808 10.644375 12.617980 0.000000 10 C 3.241956 3.009583 4.532491 10.401280 0.000000 11 C 2.504678 4.492269 5.983426 10.077900 1.572564 12 C 3.571490 2.446570 3.625789 10.413877 1.555438 13 C 4.693934 3.474206 4.460883 11.858862 1.542538 14 C 3.051173 5.430307 7.080848 10.145769 2.570444 15 C 1.298505 4.924405 6.528265 8.895670 2.577162 16 C 5.538680 4.360275 4.741021 12.954632 2.585438 17 C 5.533622 3.768181 4.793522 12.268961 2.560084 18 C 1.384485 6.012990 7.771454 6.883846 4.469141 19 C 6.874686 5.291405 5.304361 14.260763 3.879718 20 C 6.871199 4.800678 5.348114 13.630590 3.857873 21 C 6.052698 2.209460 1.326368 12.226317 3.629867 22 C 2.320384 6.532682 7.997303 7.796454 4.857440 23 C 7.427180 5.450265 5.565782 14.545454 4.347041 24 C 2.462372 6.701527 8.590907 5.409663 5.570883 25 C 6.402426 1.327290 1.358577 11.664925 4.163528 26 C 3.756215 7.885688 9.661858 4.843442 6.866392 27 C 2.839434 6.480800 8.552793 4.846325 5.620767 28 C 4.893072 8.728709 10.569801 3.518435 7.962123 29 C 4.227569 7.478519 9.562774 3.520848 6.912371 30 C 5.089811 8.553385 10.531214 2.596292 7.990021 31 C 6.487954 9.676471 11.656969 1.164054 9.307691 32 H 3.334846 5.009638 6.145051 10.967428 2.150489 33 H 2.939046 2.744121 4.173205 9.430077 2.165859 34 H 4.053280 3.318418 3.932480 11.099145 2.198735 35 H 2.828090 5.331504 7.221354 9.366164 2.846996 36 H 4.087982 5.565872 7.049684 11.111872 2.785780 37 H 3.283541 6.432224 8.038268 10.195772 3.518521 38 H 3.792411 1.953149 4.091382 9.707899 1.947496 39 H 5.314209 3.612887 5.022316 11.576997 2.721301 40 H 7.601174 6.123125 5.855766 15.093976 4.741081 41 H 7.618237 5.377587 5.937037 14.051253 4.728106 42 H 6.404442 3.239102 2.153024 12.839098 4.034259 43 H 3.363291 7.400104 8.748654 7.766529 5.879998 44 H 7.109389 2.106060 2.153213 11.817184 5.001018 45 H 4.119157 8.311548 9.931208 5.643731 7.164688 46 H 2.457515 5.733831 7.892279 5.664624 4.833932 47 H 5.859469 9.680344 11.443830 3.498981 8.943305 48 H 4.855304 7.600346 9.746079 3.503353 7.231548 11 12 13 14 15 11 C 0.000000 12 C 2.561985 0.000000 13 C 2.541726 2.545755 0.000000 14 C 1.539792 3.928227 3.097083 0.000000 15 C 1.512074 2.925418 3.897491 2.497954 0.000000 16 C 3.175604 3.117987 1.398069 3.851748 4.508446 17 C 3.588208 3.660759 1.400500 3.653923 4.948494 18 C 3.693488 4.464847 5.945971 4.303792 2.231937 19 C 4.457400 4.424212 2.458030 4.873473 5.848070 20 C 4.763856 4.828220 2.447278 4.711320 6.200901 21 C 4.942203 2.548026 3.665773 6.171805 5.466769 22 C 3.934291 4.629162 6.237670 4.770216 2.452588 23 C 5.091888 5.111154 2.804575 5.211734 6.555235 24 C 4.958864 5.570895 7.078793 5.361285 3.596311 25 C 5.686957 3.496547 4.292204 6.628023 6.184798 26 C 6.195022 6.719145 8.380008 6.637923 4.749059 27 C 5.236272 5.803032 7.086069 5.412117 4.131886 28 C 7.387372 7.839133 9.482178 7.717082 5.997791 29 C 6.600945 7.066909 8.355910 6.687373 5.520399 30 C 7.570070 7.998945 9.479682 7.746417 6.328625 31 C 8.947104 9.318982 10.779543 9.056336 7.742223 32 H 1.093529 2.836447 2.640801 2.156527 2.111240 33 H 2.804217 1.091910 3.479745 4.160941 2.588165 34 H 2.782348 1.089277 2.838765 4.260933 3.142588 35 H 2.173486 4.204586 3.569164 1.090491 2.758250 36 H 2.180743 4.267312 2.727068 1.092711 3.453418 37 H 2.171357 4.724953 4.037031 1.093344 2.723347 38 H 3.237194 2.423392 2.760602 3.798699 3.772559 39 H 3.777736 3.893857 2.133380 3.662766 4.980242 40 H 5.166130 5.106341 3.433361 5.649025 6.483681 41 H 5.647698 5.736453 3.432417 5.416553 7.060879 42 H 5.131640 2.887079 3.963395 6.447607 5.650628 43 H 4.968729 5.515266 7.241917 5.806925 3.512372 44 H 6.537257 4.480414 5.095357 7.347778 7.023894 45 H 6.384145 6.908358 8.652124 6.941636 4.881699 46 H 4.580821 5.195740 6.237619 4.655142 3.721010 47 H 8.327883 8.745748 10.467537 8.690635 6.895519 48 H 7.060685 7.487824 8.599272 7.017285 6.148259 16 17 18 19 20 16 C 0.000000 17 C 2.375446 0.000000 18 C 6.671806 6.867635 0.000000 19 C 1.387605 2.790751 8.033914 0.000000 20 C 2.761531 1.394677 8.202740 2.429825 0.000000 21 C 3.807706 4.351756 6.842092 4.575486 5.043174 22 C 6.694147 7.347956 1.374774 8.045223 8.610788 23 C 2.371675 2.392371 8.691305 1.389824 1.388843 24 C 7.944125 7.846480 1.474388 9.300371 9.217771 25 C 4.958224 4.416053 7.272844 5.643298 5.158493 26 C 9.162698 9.209831 2.517859 10.531905 10.577082 27 C 8.139445 7.623156 2.489682 9.449127 9.000372 28 C 10.357483 10.203965 3.790169 11.720517 11.585630 29 C 9.460883 8.792187 3.771916 10.754297 10.160313 30 C 10.499828 10.025087 4.287576 11.830200 11.404778 31 C 11.846381 11.243874 5.719798 13.162992 12.614832 32 H 2.750375 3.860979 4.322966 3.979450 4.828019 33 H 4.150085 4.513148 3.633993 5.486128 5.771171 34 H 2.901495 4.137623 4.799565 4.180223 5.132755 35 H 4.584492 3.871456 4.123212 5.608404 5.025891 36 H 3.394513 3.027932 5.370876 4.179688 3.874179 37 H 4.565719 4.654335 4.315363 5.529601 5.601844 38 H 4.050115 2.936864 4.960620 5.113012 4.261342 39 H 3.355565 1.083148 6.668743 3.873842 2.150918 40 H 2.155711 3.873667 8.678194 1.082973 3.415682 41 H 3.845255 2.168378 8.976805 3.404625 1.083819 42 H 3.729511 4.830800 7.115144 4.422395 5.399494 43 H 7.615065 8.389452 2.218646 8.954055 9.638189 44 H 5.849596 4.976906 7.979286 6.434132 5.629861 45 H 9.290113 9.603831 2.749804 10.659851 10.943756 46 H 7.375215 6.662157 2.676657 8.641612 8.029215 47 H 11.289959 11.234732 4.665170 12.660979 12.614621 48 H 9.795715 8.869680 4.638920 11.036190 10.206716 21 22 23 24 25 21 C 0.000000 22 C 6.930225 0.000000 23 C 5.119338 8.891617 0.000000 24 C 7.810217 2.546042 9.846370 0.000000 25 C 2.096713 7.723575 5.706863 7.935515 0.000000 26 C 8.869729 3.039289 11.152449 1.406628 9.066722 27 C 7.939312 3.786045 9.804879 1.406233 7.704545 28 C 9.890493 4.425358 12.258146 2.431639 9.870286 29 C 9.062554 4.970910 11.041234 2.431521 8.630689 30 C 9.985184 5.236798 12.215932 2.813374 9.678266 31 C 11.202462 6.645419 13.488704 4.245611 10.741914 32 H 4.987607 4.229318 4.850168 5.704824 6.083322 33 H 3.211108 3.873237 6.152023 4.641346 3.882503 34 H 2.657543 4.649878 5.123314 6.049754 4.151646 35 H 6.444798 4.885111 5.765833 4.930435 6.573086 36 H 6.206178 5.795387 4.356407 6.425527 6.646631 37 H 7.052235 4.632282 5.965392 5.385540 7.644220 38 H 3.708556 5.719978 5.164996 5.634267 3.179636 39 H 4.730676 7.339377 3.378221 7.478940 4.353426 40 H 5.083664 8.537915 2.164790 10.008926 6.386860 41 H 5.827341 9.486591 2.146061 9.897288 5.628638 42 H 1.080817 6.996488 5.200035 8.200899 3.155586 43 H 7.677099 1.079826 9.863696 2.953205 8.538388 44 H 3.141192 8.543580 6.309262 8.499663 1.081066 45 H 9.046870 2.742523 11.397291 2.166848 9.471486 46 H 7.322462 4.049257 8.899901 2.149075 6.980675 47 H 10.751565 5.085456 13.248722 3.414298 10.791284 48 H 9.367474 5.911792 11.191936 3.414224 8.704290 26 27 28 29 30 26 C 0.000000 27 C 2.418548 0.000000 28 C 1.387693 2.793941 0.000000 29 C 2.793053 1.388761 2.429745 0.000000 30 C 2.418952 2.419403 1.406225 1.405049 0.000000 31 C 3.728120 3.729901 2.459679 2.460648 1.432238 32 H 6.831964 6.155434 8.101110 7.537420 8.417934 33 H 5.738734 4.923653 6.830788 6.159616 7.019769 34 H 7.090875 6.489155 8.302598 7.793575 8.621139 35 H 6.266288 4.728222 7.210921 5.917237 7.068643 36 H 7.719624 6.400616 8.783066 7.644586 8.758072 37 H 6.542492 5.591596 7.647507 6.848240 7.788640 38 H 6.969242 5.263471 7.814659 6.333753 7.544927 39 H 8.871683 7.076334 9.758220 8.152886 9.445403 40 H 11.181259 10.267063 12.418952 11.599718 12.619122 41 H 11.281455 9.551329 12.218395 10.634590 11.931196 42 H 9.192387 8.493187 10.294587 9.673533 10.521281 43 H 2.930345 4.329851 4.269573 5.333132 5.316176 44 H 9.628002 8.117889 10.318020 8.919431 9.998747 45 H 1.084689 3.408102 2.132847 3.877640 3.394780 46 H 3.396776 1.083335 3.877215 2.149540 3.404351 47 H 2.149315 3.878413 1.084481 3.411999 2.160573 48 H 3.877627 2.150147 3.412117 1.084581 2.159333 31 32 33 34 35 31 C 0.000000 32 H 9.821201 0.000000 33 H 8.335539 3.267943 0.000000 34 H 9.980640 2.630763 1.779240 0.000000 35 H 8.314036 3.063885 4.268595 4.764288 0.000000 36 H 10.041486 2.503820 4.731820 4.557623 1.775863 37 H 9.103453 2.482273 4.865455 4.903087 1.774209 38 H 8.708626 4.050785 2.606252 3.473573 3.496221 39 H 10.595340 4.319015 4.553399 4.596942 3.563795 40 H 13.978756 4.505826 6.160809 4.659360 6.478400 41 H 13.079148 5.806078 6.626738 6.133228 5.586591 42 H 11.785503 4.949983 3.596247 2.559476 6.876940 43 H 6.654444 5.163432 4.723921 5.440772 5.937715 44 H 10.963010 7.016810 4.777912 5.204119 7.174498 45 H 4.590592 6.866922 5.949415 7.118420 6.728890 46 H 4.607335 5.585592 4.433382 5.980785 3.873719 47 H 2.679972 8.980228 7.720825 9.143803 8.229243 48 H 2.681644 8.063429 6.643779 8.310815 6.133654 36 37 38 39 40 36 H 0.000000 37 H 1.772056 0.000000 38 H 4.005609 4.832723 0.000000 39 H 3.172529 4.719884 2.450070 0.000000 40 H 4.984287 6.176288 6.089346 4.956723 0.000000 41 H 4.539063 6.306006 4.811122 2.502584 4.303054 42 H 6.468323 7.227598 4.535980 5.386390 4.713461 43 H 6.827095 5.587050 6.720569 8.402527 9.378298 44 H 7.336753 8.394885 3.707236 4.751641 7.212421 45 H 8.028130 6.750714 7.501914 9.377068 11.220073 46 H 5.572124 4.981579 4.349453 6.058796 9.512645 47 H 9.767922 8.560100 8.846018 10.815605 13.321219 48 H 7.890960 7.262997 6.410627 8.124008 11.940089 41 42 43 44 45 41 H 0.000000 42 H 6.272551 0.000000 43 H 10.532980 7.671888 0.000000 44 H 5.915926 4.171004 9.359834 0.000000 45 H 11.718470 9.246862 2.268852 10.115078 0.000000 46 H 8.534056 7.940860 4.799778 7.370471 4.300814 47 H 13.268899 11.108367 4.719291 11.245249 2.455901 48 H 10.578028 10.068901 6.354253 8.872703 4.962189 46 47 48 46 H 0.000000 47 H 4.961693 0.000000 48 H 2.481969 4.307420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693428 0.0623307 0.0590570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1838740165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000005 -0.000009 -0.000006 Rot= 1.000000 -0.000006 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2277 2154. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000740 0.000001680 -0.000003261 2 9 -0.000000228 -0.000000925 -0.000001737 3 9 0.000001831 -0.000000073 0.000000786 4 8 0.000002132 -0.000002415 -0.000001894 5 7 -0.000001394 -0.000006468 -0.000002710 6 7 0.000005568 0.000003008 -0.000005642 7 7 0.000005058 0.000004989 0.000007094 8 7 -0.000002003 0.000001968 0.000001215 9 7 0.000002718 0.000001988 -0.000001451 10 6 0.000000925 0.000000161 -0.000000109 11 6 -0.000001375 -0.000000507 0.000000270 12 6 -0.000001292 -0.000002038 0.000003111 13 6 0.000000360 0.000000733 -0.000002476 14 6 0.000000904 -0.000000810 -0.000002578 15 6 -0.000002430 -0.000003789 0.000007649 16 6 -0.000004531 -0.000001843 0.000002973 17 6 0.000000673 -0.000000017 0.000001020 18 6 -0.000005486 -0.000000717 -0.000002281 19 6 0.000006330 -0.000000586 0.000004533 20 6 -0.000000679 0.000000619 0.000000593 21 6 0.000002801 0.000001757 0.000003422 22 6 0.000002575 -0.000002453 0.000000250 23 6 -0.000002879 0.000001006 -0.000005155 24 6 0.000000712 0.000001185 0.000000595 25 6 -0.000006827 -0.000002044 0.000001592 26 6 0.000001319 -0.000001244 0.000002047 27 6 0.000000577 0.000001945 -0.000003561 28 6 0.000002489 -0.000000356 0.000002500 29 6 -0.000001352 0.000001433 -0.000002126 30 6 0.000000201 0.000001135 -0.000001985 31 6 -0.000005846 0.000000428 0.000003160 32 1 0.000000128 0.000000469 -0.000001967 33 1 -0.000000005 -0.000001134 0.000001109 34 1 0.000000699 -0.000000534 -0.000000246 35 1 0.000000292 0.000000735 -0.000001789 36 1 0.000001055 0.000000553 -0.000000441 37 1 -0.000000051 0.000001157 -0.000001380 38 1 -0.000001905 0.000000972 -0.000000078 39 1 -0.000000395 0.000001020 0.000000012 40 1 -0.000000993 -0.000001223 -0.000000795 41 1 -0.000000221 0.000001134 -0.000000292 42 1 0.000001120 -0.000001179 0.000000606 43 1 -0.000000226 -0.000001744 -0.000000699 44 1 0.000000184 -0.000000336 0.000002396 45 1 0.000000370 -0.000000240 -0.000002057 46 1 0.000000828 0.000001106 0.000000155 47 1 -0.000000310 -0.000000125 -0.000000386 48 1 -0.000000682 0.000001619 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005733 RMS 0.000001325 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= -2.09D-09 DEPred=-3.00D-09 R= 6.97D-01 Trust test= 6.97D-01 RLast= 7.46D-04 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00240 0.00306 0.00463 0.00644 Eigenvalues --- 0.00725 0.00956 0.01210 0.01289 0.01450 Eigenvalues --- 0.01642 0.01745 0.01893 0.01947 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02128 Eigenvalues --- 0.02130 0.02131 0.02146 0.02162 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02359 0.02411 0.02448 0.02840 0.03768 Eigenvalues --- 0.04622 0.04836 0.05120 0.05328 0.05526 Eigenvalues --- 0.05623 0.05749 0.05830 0.06422 0.07061 Eigenvalues --- 0.07520 0.08144 0.08298 0.09423 0.12868 Eigenvalues --- 0.14530 0.15268 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16053 0.16129 0.16202 0.16262 0.17233 Eigenvalues --- 0.18122 0.19102 0.20011 0.21428 0.21958 Eigenvalues --- 0.22425 0.22704 0.23472 0.23787 0.23957 Eigenvalues --- 0.24294 0.24592 0.24824 0.24997 0.25017 Eigenvalues --- 0.25202 0.25560 0.25772 0.25869 0.26197 Eigenvalues --- 0.26592 0.27435 0.27774 0.28632 0.30136 Eigenvalues --- 0.31024 0.31721 0.32700 0.34399 0.34496 Eigenvalues --- 0.34538 0.34647 0.34680 0.34846 0.35100 Eigenvalues --- 0.35231 0.35432 0.35450 0.35530 0.35587 Eigenvalues --- 0.35628 0.35661 0.35689 0.35925 0.36082 Eigenvalues --- 0.36351 0.40921 0.41146 0.41324 0.41847 Eigenvalues --- 0.42169 0.42584 0.43943 0.44099 0.45145 Eigenvalues --- 0.45651 0.46144 0.46582 0.46988 0.47110 Eigenvalues --- 0.47731 0.47946 0.48221 0.49336 0.51141 Eigenvalues --- 0.51477 0.52940 0.54046 0.54771 0.59623 Eigenvalues --- 0.61890 0.65377 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.53494776D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72711 0.27289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34180 -0.00000 0.00001 -0.00004 -0.00002 3.34178 R2 3.26043 -0.00000 -0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00001 -0.00000 2.57558 R4 2.54653 -0.00000 -0.00000 0.00000 -0.00000 2.54653 R5 2.67171 0.00000 -0.00000 0.00001 0.00001 2.67172 R6 1.84847 0.00000 -0.00000 0.00000 0.00000 1.84848 R7 2.57440 -0.00000 -0.00000 0.00000 0.00000 2.57440 R8 2.75432 0.00000 -0.00000 0.00000 0.00000 2.75432 R9 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45382 0.00001 -0.00000 0.00001 0.00001 2.45383 R11 2.61630 -0.00000 0.00000 -0.00001 -0.00001 2.61629 R12 2.50821 0.00000 -0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00001 -0.00000 2.56734 R15 2.19974 0.00000 0.00000 0.00000 0.00000 2.19974 R16 2.97171 -0.00000 0.00000 -0.00001 -0.00000 2.97171 R17 2.93935 0.00000 -0.00000 0.00001 0.00000 2.93936 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 -0.00000 0.00001 0.00001 2.90979 R20 2.85741 -0.00000 -0.00000 0.00001 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R24 2.64197 0.00000 -0.00001 0.00002 0.00001 2.64198 R25 2.64656 -0.00000 0.00000 -0.00001 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62219 -0.00000 0.00000 -0.00001 -0.00001 2.62219 R30 2.63556 0.00000 -0.00000 0.00001 0.00000 2.63556 R31 2.04685 0.00000 -0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 -0.00000 0.00000 0.00000 2.59795 R33 2.78619 0.00000 -0.00000 0.00001 0.00000 2.78619 R34 2.62639 0.00000 -0.00000 0.00001 0.00001 2.62639 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00001 -0.00001 2.62453 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65814 0.00000 -0.00000 0.00000 0.00000 2.65814 R41 2.65740 0.00000 -0.00000 0.00001 0.00001 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R45 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65738 0.00000 -0.00000 0.00001 0.00001 2.65738 R48 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R50 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0.00000 3.14009 D116 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00001 3.13795 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D121 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-1.374037D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797376 2.573543 2 9 0 -3.572516 -1.098448 1.758847 3 9 0 -7.054966 -1.117080 -1.393090 4 8 0 -0.881744 0.252764 -1.295783 5 7 0 -2.101968 2.062031 0.695702 6 7 0 1.546508 -1.029314 0.246033 7 7 0 -1.784135 2.764203 -0.427612 8 7 0 -3.431814 3.813259 0.715999 9 7 0 8.648445 1.036020 -1.643926 10 6 0 -1.568330 -0.225351 -0.156105 11 6 0 -0.895452 -1.586247 0.253952 12 6 0 -1.422376 0.808332 0.996975 13 6 0 -3.056933 -0.468027 -0.479516 14 6 0 -0.814768 -2.554203 -0.940837 15 6 0 0.474842 -1.414774 0.869797 16 6 0 -3.985579 -0.889129 0.476990 17 6 0 -3.549192 -0.279318 -1.776999 18 6 0 2.658878 -1.000645 1.069805 19 6 0 -5.327535 -1.114223 0.205101 20 6 0 -4.888577 -0.492175 -2.102373 21 6 0 -3.085866 2.704603 1.356667 22 6 0 2.416888 -1.385040 2.367376 23 6 0 -5.756596 -0.906186 -1.100368 24 6 0 3.952181 -0.572671 0.505860 25 6 0 -2.612446 3.799578 -0.367595 26 6 0 5.139494 -0.612905 1.259037 27 6 0 4.011839 -0.108658 -0.820275 28 6 0 6.346318 -0.200563 0.712012 29 6 0 5.214519 0.305562 -1.377622 30 6 0 6.393543 0.263700 -0.614527 31 6 0 7.637196 0.689667 -1.183016 32 1 0 -1.540526 -2.025584 1.019892 33 1 0 -0.360860 1.019648 1.141181 34 1 0 -1.843048 0.425633 1.926006 35 1 0 -0.159437 -2.148553 -1.712303 36 1 0 -1.805384 -2.721163 -1.370742 37 1 0 -0.415383 -3.517971 -0.613664 38 1 0 -1.053932 1.213256 -1.363806 39 1 0 -2.850363 0.035683 -2.542259 40 1 0 -6.007796 -1.438520 0.982859 41 1 0 -5.258065 -0.342832 -3.110262 42 1 0 -3.505690 2.338503 2.282886 43 1 0 3.105264 -1.444981 3.197177 44 1 0 -2.617539 4.566491 -1.129514 45 1 0 5.127159 -0.974687 2.281539 46 1 0 3.099496 -0.077208 -1.403586 47 1 0 7.255278 -0.237233 1.302390 48 1 0 5.248296 0.662949 -2.401073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457953 0.000000 3 F 8.785284 4.697075 0.000000 4 O 4.674539 4.289149 6.324130 0.000000 5 N 5.155524 3.644368 6.245158 2.954388 0.000000 6 N 2.575821 5.338333 8.756700 3.149179 4.803124 7 N 6.021499 4.785288 6.616507 2.806307 1.362313 8 N 7.242446 5.023166 6.471764 4.819466 2.199023 9 N 9.387923 12.864164 15.852314 9.568656 11.049793 10 C 3.913659 2.906218 5.694602 1.413811 2.498492 11 C 2.854238 3.109555 6.393159 2.404959 3.867914 12 C 3.743406 2.973107 6.414491 2.420264 1.457522 13 C 5.060991 2.381917 4.152127 2.432546 2.948608 14 C 3.922441 4.124645 6.419496 2.830113 5.064066 15 C 1.768394 4.155909 7.868119 3.051351 4.331101 16 C 5.261811 1.362936 3.601430 3.752391 3.507873 17 C 6.304882 3.629563 3.624871 2.762238 3.700084 18 C 2.554119 6.270137 10.021885 4.438811 5.673235 19 C 6.562363 2.344027 2.353347 4.887368 4.553412 20 C 7.443756 4.124149 2.363648 4.154544 4.703018 21 C 6.041132 3.855097 6.157936 4.231449 1.348269 22 C 1.725343 6.027056 10.194554 5.194431 5.924260 23 C 7.528829 3.603093 1.347564 5.014532 5.039095 24 C 4.000228 7.646403 11.183008 5.224374 6.605332 25 C 7.163168 5.425325 6.705308 4.054226 2.100061 26 C 4.728747 8.739833 12.489709 6.597863 7.740245 27 C 4.998150 8.071803 11.127409 4.929898 6.662486 28 C 6.106232 10.014257 13.596540 7.515426 8.746036 29 C 6.318848 9.435076 12.351697 6.097040 7.804795 30 C 6.798028 10.334926 13.541607 7.307122 8.782050 31 C 8.226283 11.726447 14.804327 8.530881 10.013205 32 H 2.780650 2.352577 6.087439 3.314697 4.138709 33 H 3.351240 3.896483 7.469886 2.607341 2.077612 34 H 3.479533 2.311239 6.368709 3.366588 2.063611 35 H 4.396211 4.980032 6.979553 2.541956 5.225030 36 H 4.791933 3.943385 5.489234 3.114959 5.218917 37 H 3.806158 4.631457 7.103228 3.860210 5.974566 38 H 5.276005 4.630141 6.437681 0.978172 2.461782 39 H 6.521115 4.506359 4.508674 2.340146 3.892374 40 H 6.955907 2.578448 2.616300 5.859101 5.252791 41 H 8.400569 5.207712 2.603266 4.774857 5.498152 42 H 5.944516 3.477315 6.168567 4.903292 2.136826 43 H 2.457693 6.839709 11.153849 6.242216 6.758089 44 H 8.098182 6.430097 7.215484 4.652834 3.141583 45 H 4.459171 8.716242 12.725068 7.100056 7.999801 46 H 4.927129 7.453835 10.207573 3.996345 6.003214 47 H 6.805360 10.871576 14.588449 8.555800 9.654674 48 H 7.141165 9.910307 12.472161 6.242379 8.097766 6 7 8 9 10 6 N 0.000000 7 N 5.092912 0.000000 8 N 6.960968 2.263451 0.000000 9 N 7.633810 10.644471 12.618041 0.000000 10 C 3.241957 3.009605 4.532495 10.401305 0.000000 11 C 2.504677 4.492293 5.983417 10.077906 1.572561 12 C 3.571433 2.446578 3.625793 10.413819 1.555441 13 C 4.693947 3.474193 4.460852 11.858915 1.542539 14 C 3.051159 5.430333 7.080862 10.145759 2.570450 15 C 1.298510 4.924439 6.528242 8.895672 2.577160 16 C 5.538681 4.360217 4.740911 12.954653 2.585441 17 C 5.533653 3.768194 4.793538 12.269073 2.560083 18 C 1.384481 6.013044 7.771446 6.883840 4.469141 19 C 6.874689 5.291332 5.304229 14.260801 3.879715 20 C 6.871234 4.800664 5.348097 13.630719 3.857875 21 C 6.052647 2.209459 1.326369 12.226274 3.629880 22 C 2.320387 6.532746 7.997292 7.796434 4.857447 23 C 7.427199 5.450211 5.565695 14.545542 4.347038 24 C 2.462375 6.701598 8.590921 5.409654 5.570894 25 C 6.402471 1.327291 1.358575 11.665073 4.163527 26 C 3.756210 7.885828 9.661943 4.843437 6.866420 27 C 2.839450 6.480805 8.552751 4.846318 5.620767 28 C 4.893071 8.728852 10.569894 3.518432 7.962154 29 C 4.227582 7.478542 9.562753 3.520843 6.912381 30 C 5.089813 8.553472 10.531254 2.596290 7.990040 31 C 6.487954 9.676560 11.657018 1.164054 9.307712 32 H 3.334845 5.009658 6.145031 10.967427 2.150484 33 H 2.938977 2.744138 4.173224 9.429987 2.165862 34 H 4.053180 3.318418 3.932469 11.099027 2.198735 35 H 2.828078 5.331533 7.221378 9.366160 2.847005 36 H 4.087970 5.565895 7.049711 11.111867 2.785788 37 H 3.283521 6.432248 8.038271 10.195746 3.518522 38 H 3.792491 1.953226 4.091446 9.708037 1.947495 39 H 5.314251 3.612948 5.022391 11.577143 2.721301 40 H 7.601176 6.123040 5.855602 15.093997 4.741084 41 H 7.618280 5.377589 5.937050 14.051419 4.728107 42 H 6.404347 3.239100 2.153021 12.838976 4.034277 43 H 3.363294 7.400172 8.748641 7.766498 5.880006 44 H 7.109462 2.106055 2.153212 11.817412 5.001011 45 H 4.119142 8.311726 9.931333 5.643728 7.164718 46 H 2.457544 5.733759 7.892172 5.664616 4.833917 47 H 5.859465 9.680522 11.443962 3.498981 8.943344 48 H 4.855322 7.600322 9.746019 3.503351 7.231552 11 12 13 14 15 11 C 0.000000 12 C 2.561980 0.000000 13 C 2.541730 2.545760 0.000000 14 C 1.539795 3.928224 3.097136 0.000000 15 C 1.512076 2.925374 3.897487 2.497956 0.000000 16 C 3.175627 3.117975 1.398075 3.851850 4.508432 17 C 3.588197 3.660773 1.400497 3.653949 4.948498 18 C 3.693482 4.464789 5.945971 4.303771 2.231932 19 C 4.457415 4.424200 2.458028 4.873580 5.848053 20 C 4.763854 4.828232 2.447278 4.711374 6.200907 21 C 4.942195 2.548023 3.665786 6.171828 5.466713 22 C 3.934290 4.629128 6.237661 4.770200 2.452584 23 C 5.091894 5.111152 2.804571 5.211821 6.555229 24 C 4.958864 5.570837 7.078813 5.361268 3.596314 25 C 5.686958 3.496550 4.292150 6.628031 6.184816 26 C 6.195011 6.719131 8.380034 6.637870 4.749050 27 C 5.236291 5.802927 7.086099 5.412150 4.131904 28 C 7.387366 7.839113 9.482215 7.717039 5.997786 29 C 6.600963 7.066814 8.355953 6.687402 5.520415 30 C 7.570073 7.998885 9.479723 7.746406 6.328627 31 C 8.947108 9.318921 10.779590 9.056326 7.742224 32 H 1.093527 2.836471 2.640776 2.156530 2.111238 33 H 2.804221 1.091910 3.479748 4.160919 2.588138 34 H 2.782331 1.089277 2.838782 4.260935 3.142497 35 H 2.173491 4.204566 3.569231 1.090491 2.758257 36 H 2.180743 4.267331 2.727137 1.092710 3.453418 37 H 2.171355 4.724944 4.037070 1.093343 2.723342 38 H 3.237201 2.423427 2.760560 3.798664 3.772621 39 H 3.777714 3.893881 2.133378 3.662746 4.980254 40 H 5.166158 5.106331 3.433364 5.649150 6.483667 41 H 5.647691 5.736470 3.432417 5.416591 7.060889 42 H 5.131625 2.887072 3.963441 6.447637 5.650535 43 H 4.968728 5.515236 7.241904 5.806908 3.512368 44 H 6.537258 4.480415 5.095286 7.347780 7.023930 45 H 6.384118 6.908377 8.652138 6.941547 4.881675 46 H 4.580856 5.195594 6.237648 4.655223 3.721043 47 H 8.327872 8.745751 10.467576 8.690573 6.895509 48 H 7.060713 7.487705 8.599320 7.017343 6.148283 16 17 18 19 20 16 C 0.000000 17 C 2.375451 0.000000 18 C 6.671782 6.867659 0.000000 19 C 1.387601 2.790751 8.033891 0.000000 20 C 2.761538 1.394679 8.202764 2.429828 0.000000 21 C 3.807654 4.351818 6.842020 4.575436 5.043224 22 C 6.694107 7.347964 1.374776 8.045176 8.610789 23 C 2.371676 2.392368 8.691304 1.389828 1.388840 24 C 7.944118 7.846534 1.474391 9.300368 9.217828 25 C 4.958104 4.416028 7.272902 5.643149 5.158427 26 C 9.162688 9.209889 2.517857 10.531894 10.577138 27 C 8.139455 7.623230 2.489688 9.449152 9.000460 28 C 10.357483 10.204043 3.790167 11.720519 11.585710 29 C 9.460902 8.792281 3.771919 10.754334 10.160423 30 C 10.499838 10.025178 4.287572 11.830221 11.404879 31 C 11.846396 11.243977 5.719791 13.163021 12.614949 32 H 2.750374 3.860931 4.322960 3.979435 4.827974 33 H 4.150081 4.513153 3.633936 5.486120 5.771176 34 H 2.901497 4.137648 4.799446 4.180229 5.132783 35 H 4.584595 3.871519 4.123193 5.608521 5.025983 36 H 3.394659 3.027956 5.370856 4.179842 3.874242 37 H 4.565812 4.654351 4.315331 5.529703 5.601889 38 H 4.050075 2.936805 4.960723 5.112955 4.261276 39 H 3.355571 1.083148 6.668787 3.873842 2.150919 40 H 2.155712 3.873668 8.678164 1.082973 3.415682 41 H 3.845262 2.168380 8.976841 3.404630 1.083820 42 H 3.729500 4.830895 7.115010 4.422400 5.399594 43 H 7.615014 8.389456 2.218650 8.953994 9.638183 44 H 5.849459 4.976854 7.979385 6.433955 5.629757 45 H 9.290087 9.603871 2.749797 10.659817 10.943787 46 H 7.375233 6.662232 2.676667 8.641650 8.029309 47 H 11.289956 11.234811 4.665167 12.660976 12.614698 48 H 9.795746 8.869787 4.638925 11.036244 10.206847 21 22 23 24 25 21 C 0.000000 22 C 6.930153 0.000000 23 C 5.119337 8.891590 0.000000 24 C 7.810154 2.546038 9.846397 0.000000 25 C 2.096706 7.723634 5.706737 7.935603 0.000000 26 C 8.869720 3.039275 11.152469 1.406630 9.066890 27 C 7.939203 3.786045 9.804939 1.406236 7.704569 28 C 9.890484 4.425341 12.258187 2.431637 9.870467 29 C 9.062457 4.970904 11.041311 2.431521 8.630740 30 C 9.985130 5.236782 12.215996 2.813367 9.678390 31 C 11.202411 6.645397 13.488782 4.245602 10.742048 32 H 4.987601 4.229318 4.850134 5.704823 6.083309 33 H 3.211101 3.873237 6.152019 4.641275 3.882532 34 H 2.657527 4.649774 5.123332 6.049636 4.151636 35 H 6.444819 4.885098 5.765945 4.930421 6.573108 36 H 6.206233 5.795371 4.356526 6.425512 6.646632 37 H 7.052242 4.632251 5.965472 5.385512 7.644224 38 H 3.708618 5.720091 5.164928 5.634389 3.179696 39 H 4.730774 7.339407 3.378218 7.479018 4.353467 40 H 5.083588 8.537859 2.164790 10.008914 6.386689 41 H 5.827415 9.486602 2.146061 9.897363 5.628596 42 H 1.080816 6.996344 5.200095 8.200767 3.155578 43 H 7.677018 1.079826 9.863658 2.953199 8.538454 44 H 3.141187 8.543677 6.309098 8.499803 1.081065 45 H 9.046897 2.742504 11.397285 2.166848 9.471694 46 H 7.322306 4.049263 8.899972 2.149078 6.980617 47 H 10.751586 5.085437 13.248758 3.414298 10.791508 48 H 9.367348 5.911788 11.192035 3.414224 8.704294 26 27 28 29 30 26 C 0.000000 27 C 2.418554 0.000000 28 C 1.387692 2.793947 0.000000 29 C 2.793059 1.388759 2.429753 0.000000 30 C 2.418950 2.419400 1.406228 1.405049 0.000000 31 C 3.728114 3.729894 2.459675 2.460645 1.432236 32 H 6.831948 6.155451 8.101099 7.537436 8.417933 33 H 5.738729 4.923503 6.830764 6.159475 7.019681 34 H 7.090790 6.489009 8.302507 7.793434 8.621019 35 H 6.266238 4.728259 7.210882 5.917271 7.068637 36 H 7.719574 6.400647 8.783026 7.644616 8.758064 37 H 6.542406 5.591637 7.647432 6.848272 7.788614 38 H 6.969411 5.263546 7.814832 6.333843 7.545062 39 H 8.871771 7.076431 9.758331 8.153007 9.445525 40 H 11.181233 10.267079 12.418939 11.599743 12.619129 41 H 11.281531 9.551440 12.218499 10.634729 11.931326 42 H 9.192294 8.493024 10.294492 9.673376 10.521151 43 H 2.930329 4.329845 4.269550 5.333118 5.316151 44 H 9.628233 8.117962 10.318273 8.919540 9.998941 45 H 1.084688 3.408107 2.132846 3.877645 3.394780 46 H 3.396781 1.083334 3.877219 2.149537 3.404347 47 H 2.149314 3.878418 1.084481 3.412006 2.160577 48 H 3.877634 2.150145 3.412125 1.084582 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821200 0.000000 33 H 8.335446 3.267990 0.000000 34 H 9.980519 2.630784 1.779238 0.000000 35 H 8.314032 3.063890 4.268541 4.764270 0.000000 36 H 10.041480 2.503819 4.731815 4.557663 1.775863 37 H 9.103428 2.482272 4.865433 4.903077 1.774210 38 H 8.708762 4.050787 2.606298 3.473603 3.496188 39 H 10.595476 4.318960 4.553410 4.596970 3.563817 40 H 13.978769 4.505832 6.160807 4.659369 6.478530 41 H 13.079300 5.806025 6.626744 6.133260 5.586674 42 H 11.785373 4.949978 3.596224 2.559456 6.876963 43 H 6.654414 5.163432 4.723931 5.440667 5.937700 44 H 10.963220 7.016791 4.777944 5.204109 7.174519 45 H 4.590588 6.866889 5.949466 7.118363 6.728807 46 H 4.607328 5.585626 4.433169 5.980616 3.873812 47 H 2.679972 8.980210 7.720835 9.143731 8.229187 48 H 2.681645 8.063455 6.643600 8.310661 6.133720 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005543 4.832697 0.000000 39 H 3.172480 4.719858 2.450019 0.000000 40 H 4.984464 6.176414 6.089296 4.956724 0.000000 41 H 4.539096 6.306035 4.811055 2.502585 4.303054 42 H 6.468405 7.227606 4.536040 5.386507 4.713439 43 H 6.827078 5.587017 6.720691 8.402558 9.378225 44 H 7.336735 8.394886 3.707283 4.751660 7.212220 45 H 8.028044 6.750576 7.502101 9.377139 11.220024 46 H 5.572201 4.981687 4.349464 6.058889 9.512679 47 H 9.767863 8.559997 8.846213 10.815719 13.321198 48 H 7.891020 7.263070 6.410681 8.124141 11.940133 41 42 43 44 45 41 H 0.000000 42 H 6.272673 0.000000 43 H 10.532986 7.671726 0.000000 44 H 5.915842 4.170997 9.359942 0.000000 45 H 11.718517 9.246800 2.268839 10.115349 0.000000 46 H 8.534174 7.940668 4.799777 7.370450 4.300818 47 H 13.269001 11.108294 4.719268 11.245551 2.455903 48 H 10.578193 10.068724 6.354239 8.872759 4.962195 46 47 48 46 H 0.000000 47 H 4.961697 0.000000 48 H 2.481966 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693496 0.0623304 0.0590567 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1848985834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000007 0.000012 0.000013 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 5 cycles NFock= 5 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 0.000000623 -0.000001764 -0.000001094 2 9 0.000000579 -0.000001290 -0.000000852 3 9 0.000001708 0.000000220 0.000000519 4 8 0.000000674 0.000001254 0.000001032 5 7 0.000002928 -0.000002104 0.000000359 6 7 0.000001999 0.000002010 -0.000002994 7 7 -0.000001605 -0.000000868 0.000002402 8 7 0.000000440 0.000000391 0.000002895 9 7 0.000001450 0.000002024 -0.000000635 10 6 0.000000201 0.000001360 -0.000002196 11 6 -0.000000029 -0.000000366 -0.000000047 12 6 -0.000000455 0.000000126 0.000002575 13 6 0.000000029 -0.000000143 0.000001654 14 6 0.000000305 0.000000601 -0.000000914 15 6 -0.000001012 -0.000001808 0.000001544 16 6 -0.000001527 -0.000000859 -0.000000791 17 6 -0.000000049 0.000000063 -0.000000016 18 6 -0.000000952 -0.000002114 -0.000001806 19 6 0.000002980 -0.000000510 0.000001540 20 6 0.000000587 0.000000709 0.000000140 21 6 -0.000002725 -0.000001259 0.000001591 22 6 0.000000498 0.000000343 -0.000000344 23 6 -0.000003374 -0.000000283 -0.000001933 24 6 -0.000000036 0.000000296 -0.000000331 25 6 -0.000000860 0.000001144 0.000000940 26 6 -0.000000462 -0.000000772 0.000000597 27 6 0.000000142 0.000000817 -0.000000007 28 6 0.000002093 0.000000540 0.000000080 29 6 -0.000000824 0.000001531 -0.000001412 30 6 0.000000096 0.000000724 -0.000000142 31 6 -0.000002376 0.000000776 0.000001031 32 1 -0.000000552 -0.000000179 -0.000001336 33 1 0.000000113 -0.000001163 0.000000524 34 1 0.000000827 -0.000001121 0.000000044 35 1 0.000000178 0.000000713 -0.000001209 36 1 0.000000186 0.000000676 -0.000000906 37 1 0.000000282 0.000000553 -0.000001434 38 1 -0.000000768 -0.000000345 0.000000833 39 1 -0.000000594 0.000000978 0.000000089 40 1 -0.000000415 -0.000001022 -0.000000691 41 1 -0.000000178 0.000001087 0.000000046 42 1 0.000000473 -0.000002096 0.000000963 43 1 -0.000000394 -0.000001252 -0.000000666 44 1 -0.000000189 0.000000180 0.000002375 45 1 0.000000330 -0.000000323 -0.000001570 46 1 -0.000000085 0.000000885 -0.000000055 47 1 -0.000000136 0.000000073 -0.000000762 48 1 -0.000000125 0.000001566 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002472 RMS 0.000000497 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= -1.31D-09 DEPred=-1.37D-09 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.82D-04 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00242 0.00307 0.00476 0.00640 Eigenvalues --- 0.00693 0.00956 0.01213 0.01283 0.01455 Eigenvalues --- 0.01723 0.01771 0.01881 0.01952 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02128 Eigenvalues --- 0.02130 0.02132 0.02146 0.02162 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02243 Eigenvalues --- 0.02380 0.02441 0.02462 0.02852 0.03773 Eigenvalues --- 0.04787 0.04954 0.05202 0.05523 0.05585 Eigenvalues --- 0.05615 0.05834 0.05931 0.06403 0.07079 Eigenvalues --- 0.07478 0.08150 0.08291 0.09443 0.12815 Eigenvalues --- 0.14594 0.14972 0.15973 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16035 0.16087 0.16187 0.16280 0.17239 Eigenvalues --- 0.18136 0.19235 0.20186 0.20472 0.21954 Eigenvalues --- 0.22422 0.22698 0.23369 0.23880 0.23989 Eigenvalues --- 0.24182 0.24568 0.24833 0.24972 0.25008 Eigenvalues --- 0.25149 0.25437 0.25758 0.25903 0.26367 Eigenvalues --- 0.26659 0.27550 0.27704 0.28775 0.30353 Eigenvalues --- 0.31216 0.31722 0.32928 0.34205 0.34420 Eigenvalues --- 0.34535 0.34646 0.34719 0.34822 0.35119 Eigenvalues --- 0.35219 0.35434 0.35448 0.35531 0.35559 Eigenvalues --- 0.35630 0.35664 0.35690 0.35909 0.36123 Eigenvalues --- 0.36242 0.40789 0.41145 0.41624 0.42060 Eigenvalues --- 0.42288 0.42585 0.43797 0.44086 0.45000 Eigenvalues --- 0.45681 0.46123 0.46383 0.46859 0.47109 Eigenvalues --- 0.47198 0.47993 0.48259 0.49359 0.50858 Eigenvalues --- 0.51490 0.53023 0.54562 0.54750 0.59416 Eigenvalues --- 0.62025 0.64335 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.28654564D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.48039038D-04 Quartic linear search produced a step of -0.06561. Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34178 -0.00000 0.00000 -0.00001 -0.00000 3.34178 R2 3.26043 -0.00000 -0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R4 2.54653 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67172 -0.00000 -0.00000 0.00000 -0.00000 2.67171 R6 1.84848 -0.00000 -0.00000 -0.00000 -0.00000 1.84848 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57440 R8 2.75432 -0.00000 -0.00000 -0.00000 -0.00000 2.75432 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45383 0.00000 -0.00000 0.00001 0.00000 2.45383 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 -0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 -0.00000 0.00000 0.00000 2.50648 R14 2.56734 0.00000 0.00000 -0.00000 0.00000 2.56734 R15 2.19974 0.00000 -0.00000 0.00000 0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 0.00000 -0.00000 2.93936 R18 2.91498 0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 0.00000 -0.00000 0.00000 0.00000 2.59795 R33 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62639 0.00000 -0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65814 0.00000 -0.00000 0.00000 0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65738 0.00000 -0.00000 0.00000 0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R50 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87825 -0.00000 0.00000 -0.00001 -0.00001 1.87825 A3 2.10018 0.00000 -0.00000 0.00001 0.00000 2.10019 A4 1.90587 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00001 -0.00001 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93140 0.00000 0.00000 0.00000 0.00001 1.93141 A12 1.91947 -0.00000 0.00000 -0.00001 -0.00001 1.91947 A13 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92893 0.00000 -0.00000 0.00000 0.00000 1.92894 A15 1.94347 0.00000 -0.00000 0.00000 0.00000 1.94347 A16 1.97777 -0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85242 -0.00000 0.00000 -0.00001 -0.00001 1.85242 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 0.00000 0.00000 1.89847 A20 1.87012 0.00000 0.00000 0.00001 0.00001 1.87013 A21 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 -0.00000 0.00000 0.00000 1.89033 A23 1.87384 0.00000 0.00000 0.00000 0.00000 1.87384 A24 1.89414 -0.00000 -0.00000 -0.00000 -0.00000 1.89414 A25 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 A26 1.90795 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A29 2.02745 -0.00000 -0.00000 -0.00000 -0.00000 2.02745 A30 1.92472 0.00000 -0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 0.00000 -0.00000 0.00000 0.00000 1.90002 A34 1.89661 0.00000 -0.00000 0.00000 0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 -0.00000 0.00000 0.00000 1.97863 A37 2.10721 0.00000 -0.00000 0.00000 0.00000 2.10721 A38 2.19683 -0.00000 0.00000 -0.00001 -0.00001 2.19682 A39 2.08106 -0.00000 -0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 -0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 -0.00000 0.00000 2.16179 A42 2.13309 0.00000 -0.00000 0.00000 0.00000 2.13309 A43 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05665 A44 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 0.00000 -0.00000 0.00000 0.00000 1.99805 A46 2.07510 -0.00000 -0.00000 0.00000 0.00000 2.07510 A47 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 0.00000 -0.00000 0.00000 0.00000 2.04691 A49 2.11220 0.00000 -0.00000 0.00000 0.00000 2.11220 A50 2.12408 -0.00000 0.00000 -0.00001 -0.00001 2.12408 A51 2.06849 0.00000 0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A54 1.93040 0.00000 -0.00000 0.00000 0.00000 1.93040 A55 2.14377 -0.00000 -0.00000 -0.00000 -0.00000 2.14377 A56 2.20899 0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 -0.00000 -0.00000 -0.00000 -0.00000 2.10507 A59 2.25056 0.00000 -0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08531 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 0.00000 2.12622 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 -0.00000 0.00000 0.00000 2.06983 A66 2.00457 -0.00000 -0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 -0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 0.00000 2.11020 A73 2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A78 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09897 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 0.00000 -0.00000 0.00000 0.00000 2.08999 A81 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00630 0.00000 0.00000 0.00001 0.00001 0.00631 D2 3.11542 0.00000 0.00000 0.00003 0.00003 3.11545 D3 -0.00377 -0.00000 -0.00000 -0.00002 -0.00002 -0.00379 D4 3.13421 -0.00000 -0.00000 -0.00002 -0.00002 3.13420 D5 -2.78668 -0.00000 0.00000 -0.00003 -0.00003 -2.78671 D6 -0.70910 -0.00000 0.00001 -0.00004 -0.00003 -0.70913 D7 1.41684 0.00000 0.00000 -0.00003 -0.00003 1.41681 D8 3.11943 0.00000 0.00000 0.00000 0.00001 3.11944 D9 -0.00079 0.00000 0.00000 0.00000 0.00001 -0.00078 D10 -0.99456 0.00000 -0.00000 0.00001 0.00001 -0.99455 D11 1.09369 -0.00000 -0.00000 0.00001 0.00001 1.09369 D12 -3.13108 0.00000 -0.00000 0.00001 0.00001 -3.13108 D13 2.12051 -0.00000 -0.00000 0.00001 0.00001 2.12051 D14 -2.07444 -0.00000 -0.00000 0.00001 0.00001 -2.07443 D15 -0.01602 -0.00000 -0.00000 0.00001 0.00001 -0.01601 D16 -0.00403 -0.00000 -0.00000 -0.00001 -0.00001 -0.00405 D17 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.12138 -0.00000 -0.00000 -0.00001 -0.00001 -3.12139 D19 0.02644 -0.00000 -0.00000 -0.00000 -0.00000 0.02644 D20 -0.00697 -0.00000 -0.00000 0.00000 0.00000 -0.00697 D21 -3.11412 -0.00000 -0.00000 -0.00001 -0.00002 -3.11414 D22 0.00404 -0.00000 -0.00000 -0.00002 -0.00002 0.00402 D23 -3.13389 0.00000 -0.00000 0.00000 0.00000 -3.13389 D24 0.00542 -0.00000 -0.00000 0.00000 0.00000 0.00542 D25 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D26 0.00682 0.00000 0.00000 0.00001 0.00001 0.00683 D27 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D28 -0.00777 -0.00000 0.00000 -0.00001 -0.00001 -0.00778 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91055 -0.00000 -0.00000 -0.00002 -0.00002 -0.91057 D31 1.26169 -0.00000 -0.00000 -0.00002 -0.00002 1.26167 D32 -2.97386 -0.00000 -0.00000 -0.00002 -0.00002 -2.97388 D33 -2.97826 0.00000 -0.00000 -0.00001 -0.00002 -2.97828 D34 -0.80602 -0.00000 -0.00000 -0.00002 -0.00002 -0.80604 D35 1.24161 0.00000 -0.00000 -0.00001 -0.00002 1.24160 D36 1.18372 -0.00000 -0.00000 -0.00001 -0.00002 1.18371 D37 -2.92722 -0.00000 -0.00000 -0.00001 -0.00002 -2.92724 D38 -0.87958 -0.00000 -0.00000 -0.00001 -0.00001 -0.87960 D39 1.15524 0.00000 -0.00000 0.00002 0.00001 1.15525 D40 -0.93077 0.00000 -0.00000 0.00002 0.00001 -0.93075 D41 -3.03060 0.00000 -0.00000 0.00002 0.00002 -3.03059 D42 -3.08123 0.00000 -0.00000 0.00001 0.00001 -3.08122 D43 1.11595 0.00000 -0.00000 0.00001 0.00001 1.11596 D44 -0.98388 0.00000 -0.00000 0.00002 0.00002 -0.98387 D45 -0.97219 -0.00000 -0.00000 0.00001 0.00001 -0.97219 D46 -3.05820 -0.00000 -0.00000 0.00001 0.00000 -3.05819 D47 1.12515 -0.00000 -0.00000 0.00001 0.00001 1.12516 D48 -3.09395 -0.00000 -0.00000 0.00001 0.00000 -3.09395 D49 0.05419 0.00000 -0.00000 0.00002 0.00002 0.05421 D50 1.13287 -0.00000 -0.00000 0.00000 -0.00000 1.13287 D51 -2.00217 -0.00000 -0.00000 0.00001 0.00001 -2.00216 D52 -0.98261 0.00000 -0.00000 0.00001 0.00001 -0.98260 D53 2.16554 0.00000 -0.00000 0.00002 0.00002 2.16556 D54 1.12658 0.00000 0.00000 -0.00000 -0.00000 1.12657 D55 -0.97741 -0.00000 0.00000 -0.00001 -0.00001 -0.97742 D56 -3.06561 0.00000 0.00000 -0.00000 -0.00000 -3.06561 D57 -1.07919 0.00000 0.00000 -0.00000 -0.00000 -1.07919 D58 3.10001 0.00000 0.00000 -0.00000 -0.00000 3.10000 D59 1.01181 0.00000 0.00000 -0.00000 0.00000 1.01181 D60 -3.12122 -0.00000 0.00000 -0.00001 -0.00001 -3.12123 D61 1.05798 -0.00000 0.00000 -0.00001 -0.00001 1.05797 D62 -1.03022 -0.00000 -0.00000 -0.00001 -0.00001 -1.03022 D63 1.96584 -0.00000 0.00000 -0.00002 -0.00002 1.96582 D64 -1.21253 -0.00000 0.00000 -0.00000 -0.00000 -1.21253 D65 -2.13110 -0.00000 0.00000 -0.00002 -0.00002 -2.13112 D66 0.97371 0.00000 0.00000 -0.00000 -0.00000 0.97371 D67 -0.07142 -0.00000 0.00000 -0.00002 -0.00002 -0.07144 D68 3.03340 0.00000 0.00000 0.00000 0.00000 3.03340 D69 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D70 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 D71 3.13607 -0.00000 0.00000 -0.00001 -0.00001 3.13606 D72 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D73 3.13975 -0.00000 -0.00000 -0.00000 -0.00001 3.13975 D74 0.00609 -0.00000 -0.00000 -0.00001 -0.00001 0.00608 D75 0.00428 0.00000 -0.00000 0.00001 0.00001 0.00429 D76 -3.12938 0.00000 0.00000 0.00000 0.00000 -3.12937 D77 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13901 D78 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D82 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00809 0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D85 0.00082 0.00000 0.00000 0.00003 0.00003 0.00085 D86 -3.13678 0.00000 -0.00000 0.00002 0.00002 -3.13675 D87 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D88 0.00083 -0.00000 -0.00000 -0.00001 -0.00001 0.00082 D89 -3.05945 -0.00000 -0.00001 0.00004 0.00003 -3.05942 D90 0.08304 -0.00000 -0.00001 0.00004 0.00003 0.08307 D91 0.08629 0.00000 -0.00001 0.00007 0.00006 0.08635 D92 -3.05440 0.00000 -0.00001 0.00007 0.00006 -3.05434 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13997 D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D101 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13696 D102 0.01101 -0.00000 -0.00000 0.00001 0.00001 0.01102 D103 0.00373 0.00000 -0.00000 0.00000 0.00000 0.00374 D104 -3.13147 -0.00000 -0.00000 0.00001 0.00001 -3.13146 D105 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D106 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13336 D112 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D114 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D121 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.070040D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754271 -1.797330 2.573563 2 9 0 -3.572533 -1.098435 1.758832 3 9 0 -7.054941 -1.117094 -1.393150 4 8 0 -0.881717 0.252773 -1.295761 5 7 0 -2.101971 2.062024 0.695726 6 7 0 1.546505 -1.029327 0.246031 7 7 0 -1.784147 2.764203 -0.427585 8 7 0 -3.431815 3.813255 0.716044 9 7 0 8.648435 1.035995 -1.643958 10 6 0 -1.568322 -0.225346 -0.156096 11 6 0 -0.895456 -1.586243 0.253969 12 6 0 -1.422376 0.808327 0.996994 13 6 0 -3.056923 -0.468020 -0.479525 14 6 0 -0.814779 -2.554211 -0.940809 15 6 0 0.474840 -1.414774 0.869809 16 6 0 -3.985582 -0.889120 0.476970 17 6 0 -3.549164 -0.279325 -1.777017 18 6 0 2.658873 -1.000637 1.069803 19 6 0 -5.327531 -1.114219 0.205064 20 6 0 -4.888544 -0.492186 -2.102409 21 6 0 -3.085870 2.704589 1.356698 22 6 0 2.416879 -1.384974 2.367391 23 6 0 -5.756577 -0.906192 -1.100413 24 6 0 3.952176 -0.572671 0.505851 25 6 0 -2.612455 3.799581 -0.367556 26 6 0 5.139495 -0.612921 1.259020 27 6 0 4.011828 -0.108651 -0.820282 28 6 0 6.346319 -0.200583 0.711989 29 6 0 5.214505 0.305564 -1.377636 30 6 0 6.393534 0.263688 -0.614549 31 6 0 7.637185 0.689650 -1.183042 32 1 0 -1.540537 -2.025566 1.019912 33 1 0 -0.360860 1.019641 1.141205 34 1 0 -1.843048 0.425617 1.926021 35 1 0 -0.159448 -2.148574 -1.712283 36 1 0 -1.805398 -2.721171 -1.370708 37 1 0 -0.415399 -3.517976 -0.613625 38 1 0 -1.053925 1.213260 -1.363791 39 1 0 -2.850327 0.035669 -2.542272 40 1 0 -6.007806 -1.438514 0.982812 41 1 0 -5.258018 -0.342853 -3.110306 42 1 0 -3.505687 2.338479 2.282915 43 1 0 3.105248 -1.444871 3.197200 44 1 0 -2.617548 4.566499 -1.129470 45 1 0 5.127166 -0.974714 2.281517 46 1 0 3.099480 -0.077192 -1.403586 47 1 0 7.255283 -0.237265 1.302358 48 1 0 5.248278 0.662956 -2.401085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457968 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674510 4.289148 6.324138 0.000000 5 N 5.155483 3.644344 6.245167 2.954392 0.000000 6 N 2.575824 5.338342 8.756683 3.149153 4.803130 7 N 6.021465 4.785260 6.616499 2.806313 1.362313 8 N 7.242400 5.023138 6.471792 4.819481 2.199025 9 N 9.387919 12.864168 15.852278 9.568619 11.049800 10 C 3.913645 2.906217 5.694603 1.413811 2.498488 11 C 2.854238 3.109551 6.393149 2.404960 3.867904 12 C 3.743369 2.973098 6.414501 2.420264 1.457521 13 C 5.060989 2.381915 4.152127 2.432551 2.948605 14 C 3.922449 4.124628 6.419466 2.830130 5.064064 15 C 1.768392 4.155919 7.868113 3.051336 4.331095 16 C 5.261820 1.362935 3.601429 3.752395 3.507861 17 C 6.304875 3.629562 3.624870 2.762248 3.700100 18 C 2.554119 6.270147 10.021871 4.438773 5.673223 19 C 6.562374 2.344027 2.353347 4.887373 4.553406 20 C 7.443755 4.124149 2.363648 4.154554 4.703035 21 C 6.041086 3.855068 6.157958 4.231457 1.348270 22 C 1.725343 6.027064 10.194548 5.194384 5.924210 23 C 7.528836 3.603094 1.347563 5.014541 5.039104 24 C 4.000227 7.646413 11.182989 5.224336 6.605329 25 C 7.163130 5.425296 6.705312 4.054240 2.100064 26 C 4.728746 8.739849 12.489694 6.597827 7.740249 27 C 4.998149 8.071805 11.127377 4.929856 6.662481 28 C 6.106231 10.014272 13.596521 7.515390 8.746042 29 C 6.318847 9.435077 12.351660 6.097000 7.804794 30 C 6.798025 10.334932 13.541576 7.307082 8.782052 31 C 8.226278 11.726451 14.804292 8.530841 10.013209 32 H 2.780660 2.352569 6.087433 3.314696 4.138682 33 H 3.351193 3.896480 7.469894 2.607332 2.077614 34 H 3.479493 2.311235 6.368727 3.366587 2.063611 35 H 4.396218 4.980018 6.979514 2.541974 5.225040 36 H 4.791937 3.943356 5.489196 3.114987 5.218913 37 H 3.806169 4.631439 7.103198 3.860222 5.974557 38 H 5.275981 4.630129 6.437671 0.978171 2.461790 39 H 6.521103 4.506359 4.508673 2.340160 3.892400 40 H 6.955927 2.578452 2.616295 5.859107 5.252783 41 H 8.400565 5.207712 2.603269 4.774867 5.498176 42 H 5.944463 3.477285 6.168601 4.903296 2.136823 43 H 2.457691 6.839714 11.153843 6.242162 6.758019 44 H 8.098144 6.430067 7.215484 4.652848 3.141585 45 H 4.459170 8.716264 12.725061 7.100021 7.999808 46 H 4.927128 7.453830 10.207535 3.996302 6.003203 47 H 6.805360 10.871595 14.588434 8.555766 9.654685 48 H 7.141164 9.910303 12.472117 6.242341 8.097764 6 7 8 9 10 6 N 0.000000 7 N 5.092924 0.000000 8 N 6.960976 2.263450 0.000000 9 N 7.633807 10.644484 12.618052 0.000000 10 C 3.241950 3.009600 4.532498 10.401290 0.000000 11 C 2.504675 4.492291 5.983412 10.077903 1.572560 12 C 3.571438 2.446581 3.625793 10.413822 1.555441 13 C 4.693937 3.474180 4.460858 11.858894 1.542540 14 C 3.051152 5.430342 7.080867 10.145759 2.570451 15 C 1.298513 4.924439 6.528238 8.895670 2.577156 16 C 5.538680 4.360195 4.740901 12.954643 2.585442 17 C 5.533631 3.768198 4.793573 12.269034 2.560085 18 C 1.384480 6.013038 7.771434 6.883837 4.469126 19 C 6.874683 5.291311 5.304229 14.260783 3.879714 20 C 6.871212 4.800666 5.348137 13.630676 3.857877 21 C 6.052653 2.209457 1.326370 12.226286 3.629878 22 C 2.320389 6.532701 7.997235 7.796428 4.857423 23 C 7.427185 5.450201 5.565718 14.545511 4.347041 24 C 2.462376 6.701600 8.590917 5.409651 5.570881 25 C 6.402483 1.327292 1.358575 11.665087 4.163527 26 C 3.756210 7.885837 9.661947 4.843435 6.866410 27 C 2.839451 6.480805 8.552746 4.846316 5.620750 28 C 4.893071 8.728864 10.569902 3.518429 7.962144 29 C 4.227582 7.478545 9.562753 3.520842 6.912364 30 C 5.089811 8.553480 10.531258 2.596289 7.990025 31 C 6.487951 9.676570 11.657024 1.164055 9.307696 32 H 3.334849 5.009639 6.145006 10.967429 2.150479 33 H 2.938988 2.744147 4.173225 9.429994 2.165860 34 H 4.053184 3.318420 3.932470 11.099032 2.198735 35 H 2.828071 5.331555 7.221397 9.366160 2.847008 36 H 4.087962 5.565902 7.049716 11.111867 2.785791 37 H 3.283512 6.432252 8.038268 10.195750 3.518520 38 H 3.792487 1.953236 4.091461 9.708023 1.947490 39 H 5.314224 3.612968 5.022440 11.577095 2.721305 40 H 7.601177 6.123017 5.855594 15.093989 4.741087 41 H 7.618253 5.377598 5.937104 14.051364 4.728109 42 H 6.404347 3.239097 2.153023 12.838983 4.034273 43 H 3.363296 7.400106 8.748556 7.766494 5.879975 44 H 7.109473 2.106055 2.153214 11.817425 5.001010 45 H 4.119140 8.311738 9.931340 5.643726 7.164710 46 H 2.457544 5.733753 7.892163 5.664615 4.833897 47 H 5.859466 9.680538 11.443975 3.498977 8.943335 48 H 4.855323 7.600325 9.746019 3.503351 7.231534 11 12 13 14 15 11 C 0.000000 12 C 2.561971 0.000000 13 C 2.541727 2.545764 0.000000 14 C 1.539794 3.928221 3.097125 0.000000 15 C 1.512075 2.925368 3.897485 2.497954 0.000000 16 C 3.175623 3.117976 1.398075 3.851833 4.508436 17 C 3.588190 3.660786 1.400498 3.653931 4.948489 18 C 3.693478 4.464778 5.945958 4.303768 2.231929 19 C 4.457408 4.424203 2.458027 4.873555 5.848053 20 C 4.763846 4.828246 2.447279 4.711351 6.200898 21 C 4.942182 2.548021 3.665788 6.171821 5.466705 22 C 3.934288 4.629086 6.237647 4.770211 2.452581 23 C 5.091887 5.111163 2.804573 5.211795 6.555226 24 C 4.958862 5.570834 7.078798 5.361268 3.596313 25 C 5.686957 3.496553 4.292144 6.628041 6.184816 26 C 6.195008 6.719133 8.380024 6.637864 4.749048 27 C 5.236290 5.802923 7.086078 5.412155 4.131906 28 C 7.387364 7.839117 9.482204 7.717035 5.997786 29 C 6.600962 7.066812 8.355929 6.687406 5.520416 30 C 7.570070 7.998885 9.479703 7.746405 6.328625 31 C 8.947104 9.318921 10.779568 9.056324 7.742221 32 H 1.093527 2.836447 2.640774 2.156530 2.111242 33 H 2.804214 1.091910 3.479750 4.160919 2.588132 34 H 2.782314 1.089276 2.838790 4.260919 3.142487 35 H 2.173493 4.204573 3.569217 1.090492 2.758257 36 H 2.180741 4.267326 2.727125 1.092709 3.453415 37 H 2.171351 4.724933 4.037061 1.093342 2.723337 38 H 3.237202 2.423434 2.760548 3.798677 3.772619 39 H 3.777709 3.893898 2.133380 3.662734 4.980242 40 H 5.166154 5.106335 3.433365 5.649126 6.483674 41 H 5.647681 5.736486 3.432418 5.416566 7.060877 42 H 5.131605 2.887065 3.963446 6.447620 5.650520 43 H 4.968726 5.515178 7.241885 5.806925 3.512365 44 H 6.537258 4.480418 5.095278 7.347794 7.023930 45 H 6.384112 6.908381 8.652132 6.941535 4.881670 46 H 4.580856 5.195585 6.237622 4.655234 3.721046 47 H 8.327870 8.745758 10.467567 8.690567 6.895509 48 H 7.060714 7.487703 8.599294 7.017352 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375451 0.000000 18 C 6.671781 6.867634 0.000000 19 C 1.387599 2.790750 8.033886 0.000000 20 C 2.761538 1.394679 8.202741 2.429829 0.000000 21 C 3.807643 4.351845 6.842009 4.575434 5.043256 22 C 6.694107 7.347942 1.374776 8.045176 8.610772 23 C 2.371677 2.392368 8.691292 1.389830 1.388840 24 C 7.944116 7.846505 1.474391 9.300361 9.217800 25 C 4.958085 4.416047 7.272894 5.643134 5.158445 26 C 9.162691 9.209864 2.517858 10.531892 10.577115 27 C 8.139444 7.623193 2.489688 9.449134 9.000421 28 C 10.357485 10.204016 3.790168 11.720515 11.585682 29 C 9.460889 8.792241 3.771919 10.754313 10.160379 30 C 10.499830 10.025141 4.287570 11.830206 11.404840 31 C 11.846386 11.243937 5.719788 13.163003 12.614907 32 H 2.750371 3.860926 4.322963 3.979429 4.827970 33 H 4.150082 4.513161 3.633925 5.486123 5.771186 34 H 2.901505 4.137664 4.799438 4.180241 5.132802 35 H 4.584577 3.871493 4.123190 5.608493 5.025950 36 H 3.394632 3.027940 5.370851 4.179805 3.874216 37 H 4.565796 4.654335 4.315330 5.529678 5.601867 38 H 4.050063 2.936798 4.960704 5.112942 4.261269 39 H 3.355571 1.083148 6.668755 3.873841 2.150917 40 H 2.155714 3.873667 8.678169 1.082974 3.415680 41 H 3.845263 2.168380 8.976812 3.404632 1.083820 42 H 3.729495 4.830925 7.114994 4.422409 5.399632 43 H 7.615011 8.389431 2.218651 8.953992 9.638163 44 H 5.849439 4.976870 7.979375 6.433937 5.629772 45 H 9.290096 9.603851 2.749798 10.659822 10.943769 46 H 7.375216 6.662190 2.676665 8.641626 8.029266 47 H 11.289961 11.234786 4.665169 12.660976 12.614673 48 H 9.795728 8.869743 4.638925 11.036217 10.206798 21 22 23 24 25 21 C 0.000000 22 C 6.930100 0.000000 23 C 5.119356 8.891585 0.000000 24 C 7.810152 2.546037 9.846380 0.000000 25 C 2.096707 7.723584 5.706739 7.935604 0.000000 26 C 8.869727 3.039274 11.152458 1.406630 9.066899 27 C 7.939199 3.786043 9.804911 1.406236 7.704568 28 C 9.890494 4.425340 12.258172 2.431638 9.870479 29 C 9.062457 4.970901 11.041279 2.431521 8.630743 30 C 9.985135 5.236777 12.215968 2.813365 9.678398 31 C 11.202419 6.645392 13.488751 4.245598 10.742059 32 H 4.987569 4.229326 4.850131 5.704828 6.083289 33 H 3.211101 3.873182 6.152028 4.641273 3.882538 34 H 2.657527 4.649734 5.123351 6.049635 4.151640 35 H 6.444826 4.885108 5.765912 4.930420 6.573133 36 H 6.206224 5.795380 4.356492 6.425510 6.646642 37 H 7.052227 4.632272 5.965447 5.385514 7.644230 38 H 3.708628 5.720054 5.164918 5.634373 3.179710 39 H 4.730812 7.339378 3.378217 7.478982 4.353504 40 H 5.083582 8.537871 2.164789 10.008917 6.386669 41 H 5.827456 9.486581 2.146061 9.897327 5.628626 42 H 1.080815 6.996287 5.200125 8.200761 3.155579 43 H 7.676941 1.079826 9.863651 2.953199 8.538378 44 H 3.141188 8.543625 6.309096 8.499801 1.081065 45 H 9.046907 2.742506 11.397280 2.166848 9.471706 46 H 7.322297 4.049259 8.899938 2.149078 6.980611 47 H 10.751601 5.085439 13.248746 3.414299 10.791525 48 H 9.367348 5.911785 11.191997 3.414224 8.704296 26 27 28 29 30 26 C 0.000000 27 C 2.418557 0.000000 28 C 1.387692 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459673 2.460644 1.432234 32 H 6.831952 6.155455 8.101103 7.537440 8.417935 33 H 5.738732 4.923502 6.830770 6.159477 7.019685 34 H 7.090794 6.489005 8.302513 7.793434 8.621021 35 H 6.266232 4.728265 7.210879 5.917276 7.068636 36 H 7.719567 6.400652 8.783022 7.644620 8.758062 37 H 6.542399 5.591649 7.647430 6.848284 7.788617 38 H 6.969399 5.263526 7.814821 6.333824 7.545045 39 H 8.871738 7.076386 9.758295 8.152958 9.445479 40 H 11.181243 10.267071 12.418946 11.599732 12.619124 41 H 11.281498 9.551392 12.218461 10.634675 11.931276 42 H 9.192296 8.493015 10.294497 9.673372 10.521152 43 H 2.930332 4.329842 4.269551 5.333115 5.316148 44 H 9.628239 8.117958 10.318282 8.919541 9.998946 45 H 1.084687 3.408108 2.132846 3.877646 3.394779 46 H 3.396783 1.083334 3.877221 2.149537 3.404346 47 H 2.149315 3.878421 1.084481 3.412010 2.160578 48 H 3.877636 2.150145 3.412129 1.084582 2.159338 31 32 33 34 35 31 C 0.000000 32 H 9.821201 0.000000 33 H 8.335451 3.267971 0.000000 34 H 9.980521 2.630749 1.779236 0.000000 35 H 8.314030 3.063891 4.268553 4.764265 0.000000 36 H 10.041478 2.503814 4.731815 4.557643 1.775863 37 H 9.103431 2.482271 4.865427 4.903051 1.774211 38 H 8.708745 4.050780 2.606306 3.473608 3.496207 39 H 10.595428 4.318957 4.553421 4.596989 3.563794 40 H 13.978762 4.505829 6.160813 4.659382 6.478504 41 H 13.079245 5.806021 6.626755 6.133282 5.586636 42 H 11.785377 4.949937 3.596217 2.559450 6.876959 43 H 6.654409 5.163440 4.723859 5.440612 5.937716 44 H 10.963229 7.016773 4.777950 5.204111 7.174547 45 H 4.590585 6.866891 5.949470 7.118369 6.728794 46 H 4.607326 5.585629 4.433165 5.980608 3.873826 47 H 2.679969 8.980214 7.720843 9.143741 8.229180 48 H 2.681645 8.063459 6.643603 8.310660 6.133730 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005559 4.832708 0.000000 39 H 3.172476 4.719846 2.450020 0.000000 40 H 4.984425 6.176390 6.089284 4.956723 0.000000 41 H 4.539072 6.306012 4.811049 2.502582 4.303053 42 H 6.468385 7.227579 4.536047 5.386544 4.713443 43 H 6.827091 5.587048 6.720642 8.402524 9.378236 44 H 7.336751 8.394897 3.707295 4.751696 7.212196 45 H 8.028032 6.750559 7.502092 9.377110 11.220041 46 H 5.572210 4.981707 4.349440 6.058840 9.512662 47 H 9.767856 8.559990 8.846204 10.815684 13.321210 48 H 7.891028 7.263088 6.410661 8.124088 11.940115 41 42 43 44 45 41 H 0.000000 42 H 6.272721 0.000000 43 H 10.532962 7.671644 0.000000 44 H 5.915870 4.170999 9.359863 0.000000 45 H 11.718491 9.246805 2.268848 10.115358 0.000000 46 H 8.534122 7.940654 4.799772 7.370442 4.300818 47 H 13.268966 11.108305 4.719272 11.245565 2.455905 48 H 10.578132 10.068721 6.354235 8.872759 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481966 4.307431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693491 0.0623305 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1868083484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000001 0.000004 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000436 -0.000000346 -0.000000855 2 9 0.000000324 -0.000001202 -0.000000190 3 9 0.000000815 0.000000217 0.000000189 4 8 -0.000000662 0.000000890 0.000001026 5 7 0.000000779 -0.000000056 0.000000194 6 7 0.000000662 -0.000000177 -0.000001151 7 7 -0.000000429 -0.000000775 0.000001706 8 7 -0.000000669 -0.000000935 0.000002560 9 7 0.000000188 0.000001725 -0.000000022 10 6 0.000000305 0.000000497 -0.000001062 11 6 0.000000617 -0.000001009 -0.000001118 12 6 -0.000000524 0.000000166 0.000000964 13 6 0.000000313 -0.000000222 0.000001014 14 6 -0.000000030 0.000000537 -0.000000787 15 6 -0.000000819 -0.000000832 -0.000000200 16 6 -0.000000247 -0.000000698 -0.000001081 17 6 0.000000150 0.000000520 0.000000232 18 6 -0.000000083 0.000000864 -0.000000252 19 6 0.000000891 -0.000000472 0.000000089 20 6 0.000000225 0.000000565 0.000000066 21 6 -0.000001090 -0.000000213 0.000001953 22 6 0.000000853 -0.000001721 -0.000001192 23 6 -0.000001533 -0.000000394 -0.000000409 24 6 0.000000144 0.000000026 -0.000000332 25 6 0.000000305 -0.000000352 0.000002139 26 6 -0.000000542 -0.000000278 -0.000000562 27 6 0.000000056 0.000000492 0.000000410 28 6 0.000000680 0.000000491 -0.000000811 29 6 -0.000000148 0.000001312 -0.000000467 30 6 -0.000000072 0.000000767 0.000000176 31 6 -0.000000396 0.000001244 -0.000000056 32 1 -0.000000152 -0.000000687 -0.000000951 33 1 -0.000000053 -0.000000738 0.000000411 34 1 0.000000346 -0.000000978 0.000000352 35 1 0.000000132 0.000000792 -0.000001019 36 1 0.000000103 0.000000477 -0.000001244 37 1 0.000000415 0.000000202 -0.000001704 38 1 -0.000000444 0.000000224 0.000000606 39 1 -0.000000276 0.000001117 0.000000104 40 1 0.000000000 -0.000000996 -0.000000519 41 1 -0.000000102 0.000001059 0.000000191 42 1 0.000000017 -0.000001815 0.000001427 43 1 0.000000108 -0.000001607 -0.000000850 44 1 -0.000000456 0.000000240 0.000002449 45 1 0.000000198 -0.000000627 -0.000000879 46 1 -0.000000285 0.000000978 -0.000000123 47 1 -0.000000009 0.000000084 -0.000000706 48 1 -0.000000040 0.000001642 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001003 RMS 0.000000244 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.98D-10 DEPred=-2.07D-10 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.60D-04 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00322 0.00475 0.00612 Eigenvalues --- 0.00659 0.00956 0.01193 0.01287 0.01457 Eigenvalues --- 0.01744 0.01841 0.01880 0.01994 0.02017 Eigenvalues --- 0.02081 0.02085 0.02106 0.02113 0.02127 Eigenvalues --- 0.02130 0.02139 0.02161 0.02167 0.02183 Eigenvalues --- 0.02194 0.02211 0.02227 0.02236 0.02269 Eigenvalues --- 0.02383 0.02446 0.02699 0.02902 0.03789 Eigenvalues --- 0.04786 0.04881 0.05197 0.05522 0.05596 Eigenvalues --- 0.05631 0.05807 0.05963 0.06414 0.07121 Eigenvalues --- 0.07834 0.08155 0.08297 0.09435 0.12658 Eigenvalues --- 0.14596 0.14834 0.15685 0.15974 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16015 0.16085 0.16150 0.16310 0.17251 Eigenvalues --- 0.18135 0.18890 0.19869 0.20570 0.21951 Eigenvalues --- 0.22422 0.22707 0.23073 0.23876 0.24054 Eigenvalues --- 0.24166 0.24519 0.24714 0.24966 0.25002 Eigenvalues --- 0.25160 0.25616 0.25757 0.26093 0.26318 Eigenvalues --- 0.26669 0.27537 0.28437 0.28875 0.30379 Eigenvalues --- 0.31240 0.31705 0.32931 0.34182 0.34425 Eigenvalues --- 0.34537 0.34653 0.34718 0.34820 0.35125 Eigenvalues --- 0.35207 0.35434 0.35442 0.35461 0.35532 Eigenvalues --- 0.35629 0.35670 0.35701 0.35919 0.36083 Eigenvalues --- 0.36284 0.40739 0.41142 0.41801 0.42003 Eigenvalues --- 0.42319 0.42603 0.43971 0.44099 0.44993 Eigenvalues --- 0.45727 0.46108 0.46420 0.46809 0.47115 Eigenvalues --- 0.47166 0.47994 0.48884 0.49691 0.50601 Eigenvalues --- 0.51624 0.53078 0.54290 0.55045 0.59334 Eigenvalues --- 0.62026 0.63372 1.25320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.59357240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02511812D-03 Quartic linear search produced a step of -0.08144. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34178 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57557 0.00000 0.00000 -0.00000 0.00000 2.57557 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84848 -0.00000 0.00000 -0.00000 -0.00000 1.84848 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75432 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R10 2.45383 0.00000 -0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 0.00000 0.00000 2.50822 R13 2.50648 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 -0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 -0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 -0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 -0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 -0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 -0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 -0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 0.00000 0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87825 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 -0.00000 -0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 -0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 0.00000 -0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91946 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A15 1.94347 0.00000 -0.00000 0.00000 0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85242 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 -0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 -0.00000 0.00000 0.00000 1.89033 A23 1.87384 0.00000 -0.00000 0.00000 0.00000 1.87385 A24 1.89414 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94179 0.00000 -0.00000 0.00000 0.00000 1.94179 A26 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 -0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 -0.00000 0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 -0.00000 0.00000 0.00000 1.97863 A37 2.10721 0.00000 -0.00000 0.00000 0.00000 2.10722 A38 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 -0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 -0.00000 0.00000 0.00000 2.16179 A42 2.13309 0.00000 -0.00000 0.00000 0.00000 2.13309 A43 2.05665 0.00000 -0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 0.00000 -0.00000 0.00000 0.00000 1.99805 A46 2.07510 0.00000 -0.00000 0.00000 0.00000 2.07510 A47 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 0.00000 -0.00000 0.00000 0.00000 2.04691 A49 2.11220 0.00000 -0.00000 0.00000 0.00000 2.11220 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 0.00000 -0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A59 2.25057 0.00000 -0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A61 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08531 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 -0.00000 0.00000 0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 -0.00000 -0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 -0.00000 -0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 -0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 -0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 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0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D121 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.483106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797291 2.573581 2 9 0 -3.572548 -1.098422 1.758829 3 9 0 -7.054924 -1.117121 -1.393187 4 8 0 -0.881711 0.252786 -1.295746 5 7 0 -2.101985 2.062032 0.695735 6 7 0 1.546506 -1.029316 0.246039 7 7 0 -1.784166 2.764210 -0.427577 8 7 0 -3.431841 3.813254 0.716050 9 7 0 8.648439 1.035968 -1.643979 10 6 0 -1.568322 -0.225334 -0.156086 11 6 0 -0.895456 -1.586231 0.253986 12 6 0 -1.422383 0.808340 0.997005 13 6 0 -3.056919 -0.468016 -0.479526 14 6 0 -0.814779 -2.554206 -0.940787 15 6 0 0.474841 -1.414758 0.869823 16 6 0 -3.985585 -0.889117 0.476961 17 6 0 -3.549148 -0.279333 -1.777024 18 6 0 2.658876 -1.000628 1.069807 19 6 0 -5.327530 -1.114226 0.205044 20 6 0 -4.888524 -0.492205 -2.102429 21 6 0 -3.085892 2.704589 1.356704 22 6 0 2.416888 -1.384967 2.367395 23 6 0 -5.756565 -0.906210 -1.100440 24 6 0 3.952180 -0.572672 0.505849 25 6 0 -2.612477 3.799585 -0.367547 26 6 0 5.139508 -0.612957 1.259003 27 6 0 4.011823 -0.108625 -0.820274 28 6 0 6.346332 -0.200624 0.711966 29 6 0 5.214500 0.305585 -1.377635 30 6 0 6.393537 0.263675 -0.614562 31 6 0 7.637188 0.689630 -1.183060 32 1 0 -1.540540 -2.025547 1.019929 33 1 0 -0.360868 1.019659 1.141214 34 1 0 -1.843051 0.425629 1.926032 35 1 0 -0.159452 -2.148573 -1.712266 36 1 0 -1.805399 -2.721172 -1.370680 37 1 0 -0.415394 -3.517967 -0.613596 38 1 0 -1.053935 1.213269 -1.363784 39 1 0 -2.850306 0.035662 -2.542274 40 1 0 -6.007812 -1.438519 0.982785 41 1 0 -5.257987 -0.342880 -3.110331 42 1 0 -3.505708 2.338473 2.282919 43 1 0 3.105260 -1.444869 3.197202 44 1 0 -2.617572 4.566502 -1.129462 45 1 0 5.127185 -0.974774 2.281491 46 1 0 3.099468 -0.077140 -1.403566 47 1 0 7.255303 -0.237332 1.302323 48 1 0 5.248266 0.662998 -2.401076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457985 0.000000 3 F 8.785298 4.697074 0.000000 4 O 4.674500 4.289148 6.324137 0.000000 5 N 5.155472 3.644337 6.245175 2.954392 0.000000 6 N 2.575824 5.338353 8.756676 3.149146 4.803138 7 N 6.021455 4.785249 6.616497 2.806313 1.362312 8 N 7.242389 5.023121 6.471801 4.819483 2.199025 9 N 9.387918 12.864184 15.852265 9.568615 11.049827 10 C 3.913641 2.906218 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393144 2.404961 3.867903 12 C 3.743360 2.973100 6.414510 2.420263 1.457520 13 C 5.060991 2.381914 4.152127 2.432550 2.948606 14 C 3.922452 4.124623 6.419446 2.830138 5.064065 15 C 1.768391 4.155930 7.868111 3.051331 4.331097 16 C 5.261831 1.362935 3.601428 3.752395 3.507861 17 C 6.304872 3.629561 3.624870 2.762246 3.700109 18 C 2.554118 6.270164 10.021868 4.438766 5.673236 19 C 6.562384 2.344026 2.353347 4.887371 4.553409 20 C 7.443755 4.124149 2.363649 4.154552 4.703047 21 C 6.041076 3.855053 6.157969 4.231459 1.348271 22 C 1.725343 6.027089 10.194555 5.194381 5.924226 23 C 7.528843 3.603095 1.347561 5.014541 5.039113 24 C 4.000227 7.646431 11.182983 5.224330 6.605349 25 C 7.163119 5.425281 6.705316 4.054243 2.100062 26 C 4.728746 8.739875 12.489694 6.597827 7.740287 27 C 4.998147 8.071812 11.127362 4.929844 6.662483 28 C 6.106232 10.014296 13.596518 7.515390 8.746080 29 C 6.318845 9.435085 12.351643 6.096989 7.804800 30 C 6.798024 10.334948 13.541565 7.307076 8.782076 31 C 8.226277 11.726466 14.804279 8.530836 10.013233 32 H 2.780666 2.352571 6.087430 3.314696 4.138674 33 H 3.351183 3.896486 7.469900 2.607326 2.077614 34 H 3.479482 2.311243 6.368745 3.366586 2.063611 35 H 4.396223 4.980013 6.979487 2.541981 5.225044 36 H 4.791939 3.943344 5.489171 3.115003 5.218915 37 H 3.806172 4.631438 7.103181 3.860228 5.974556 38 H 5.275977 4.630123 6.437659 0.978171 2.461793 39 H 6.521096 4.506358 4.508672 2.340159 3.892411 40 H 6.955945 2.578454 2.616292 5.859107 5.252785 41 H 8.400562 5.207712 2.603270 4.774864 5.498189 42 H 5.944449 3.477266 6.168616 4.903294 2.136823 43 H 2.457690 6.839741 11.153853 6.242159 6.758039 44 H 8.098132 6.430052 7.215484 4.652850 3.141583 45 H 4.459170 8.716296 12.725066 7.100025 7.999856 46 H 4.927124 7.453828 10.207514 3.996281 6.003185 47 H 6.805361 10.871625 14.588434 8.555768 9.654732 48 H 7.141163 9.910306 12.472095 6.242327 8.097760 6 7 8 9 10 6 N 0.000000 7 N 5.092933 0.000000 8 N 6.960986 2.263451 0.000000 9 N 7.633808 10.644515 12.618091 0.000000 10 C 3.241950 3.009597 4.532496 10.401294 0.000000 11 C 2.504674 4.492290 5.983409 10.077903 1.572560 12 C 3.571446 2.446579 3.625792 10.413840 1.555442 13 C 4.693934 3.474174 4.460857 11.858892 1.542540 14 C 3.051149 5.430345 7.080867 10.145755 2.570452 15 C 1.298514 4.924442 6.528240 8.895671 2.577156 16 C 5.538683 4.360187 4.740895 12.954648 2.585444 17 C 5.533620 3.768199 4.793584 12.269020 2.560084 18 C 1.384480 6.013051 7.771450 6.883837 4.469127 19 C 6.874682 5.291304 5.304227 14.260783 3.879715 20 C 6.871200 4.800667 5.348152 13.630659 3.857877 21 C 6.052663 2.209458 1.326369 12.226320 3.629877 22 C 2.320389 6.532717 7.997254 7.796427 4.857428 23 C 7.427180 5.450200 5.565727 14.545502 4.347042 24 C 2.462376 6.701621 8.590943 5.409651 5.570884 25 C 6.402492 1.327292 1.358576 11.665122 4.163526 26 C 3.756210 7.885877 9.661995 4.843434 6.866418 27 C 2.839452 6.480808 8.552752 4.846317 5.620746 28 C 4.893072 8.728905 10.569952 3.518428 7.962152 29 C 4.227583 7.478553 9.562764 3.520844 6.912360 30 C 5.089811 8.553506 10.531291 2.596289 7.990027 31 C 6.487951 9.676598 11.657060 1.164055 9.307698 32 H 3.334851 5.009631 6.144995 10.967432 2.150477 33 H 2.938999 2.744147 4.173226 9.430015 2.165858 34 H 4.053189 3.318419 3.932469 11.099048 2.198738 35 H 2.828071 5.331562 7.221400 9.366158 2.847008 36 H 4.087961 5.565907 7.049715 11.111865 2.785795 37 H 3.283506 6.432254 8.038266 10.195739 3.518521 38 H 3.792493 1.953238 4.091463 9.708038 1.947487 39 H 5.314209 3.612973 5.022456 11.577076 2.721304 40 H 7.601182 6.123010 5.855587 15.093995 4.741089 41 H 7.618236 5.377602 5.937125 14.051338 4.728108 42 H 6.404353 3.239097 2.153024 12.839016 4.034268 43 H 3.363297 7.400125 8.748581 7.766493 5.879981 44 H 7.109481 2.106054 2.153214 11.817461 5.001008 45 H 4.119139 8.311788 9.931402 5.643724 7.164723 46 H 2.457544 5.733734 7.892144 5.664617 4.833883 47 H 5.859466 9.680589 11.444038 3.498974 8.943347 48 H 4.855324 7.600321 9.746017 3.503353 7.231527 11 12 13 14 15 11 C 0.000000 12 C 2.561971 0.000000 13 C 2.541725 2.545768 0.000000 14 C 1.539794 3.928223 3.097118 0.000000 15 C 1.512075 2.925371 3.897485 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851823 4.508441 17 C 3.588184 3.660792 1.400498 3.653918 4.948483 18 C 3.693477 4.464789 5.945958 4.303763 2.231929 19 C 4.457405 4.424210 2.458027 4.873539 5.848056 20 C 4.763840 4.828254 2.447280 4.711333 6.200892 21 C 4.942179 2.548020 3.665788 6.171819 5.466707 22 C 3.934289 4.629100 6.237653 4.770206 2.452582 23 C 5.091883 5.111173 2.804574 5.211777 6.555225 24 C 4.958862 5.570849 7.078798 5.361263 3.596314 25 C 5.686956 3.496551 4.292142 6.628045 6.184819 26 C 6.195006 6.719162 8.380029 6.637850 4.749048 27 C 5.236291 5.802924 7.086070 5.412161 4.131907 28 C 7.387364 7.839144 9.482208 7.717024 5.997787 29 C 6.600963 7.066816 8.355921 6.687410 5.520418 30 C 7.570069 7.998901 9.479701 7.746400 6.328626 31 C 8.947103 9.318938 10.779565 9.056320 7.742222 32 H 1.093527 2.836441 2.640771 2.156529 2.111244 33 H 2.804215 1.091910 3.479751 4.160923 2.588136 34 H 2.782311 1.089276 2.838800 4.260917 3.142487 35 H 2.173493 4.204577 3.569206 1.090492 2.758259 36 H 2.180740 4.267328 2.727118 1.092709 3.453414 37 H 2.171350 4.724933 4.037057 1.093342 2.723333 38 H 3.237205 2.423437 2.760539 3.798683 3.772622 39 H 3.777704 3.893904 2.133380 3.662724 4.980234 40 H 5.166155 5.106343 3.433366 5.649113 6.483681 41 H 5.647674 5.736494 3.432418 5.416547 7.060868 42 H 5.131596 2.887061 3.963444 6.447610 5.650517 43 H 4.968726 5.515195 7.241893 5.806917 3.512365 44 H 6.537257 4.480415 5.095274 7.347799 7.023932 45 H 6.384110 6.908418 8.652142 6.941514 4.881670 46 H 4.580857 5.195570 6.237606 4.655250 3.721046 47 H 8.327869 8.745792 10.467575 8.690551 6.895510 48 H 7.060716 7.487699 8.599282 7.017362 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671789 6.867626 0.000000 19 C 1.387598 2.790749 8.033891 0.000000 20 C 2.761538 1.394679 8.202733 2.429828 0.000000 21 C 3.807639 4.351856 6.842025 4.575435 5.043270 22 C 6.694122 7.347940 1.374776 8.045189 8.610772 23 C 2.371678 2.392369 8.691291 1.389831 1.388840 24 C 7.944123 7.846495 1.474392 9.300365 9.217789 25 C 4.958078 4.416055 7.272908 5.643129 5.158455 26 C 9.162705 9.209859 2.517859 10.531902 10.577108 27 C 8.139443 7.623175 2.489687 9.449128 9.000402 28 C 10.357498 10.204009 3.790169 11.720524 11.585673 29 C 9.460888 8.792222 3.771919 10.754307 10.160358 30 C 10.499835 10.025127 4.287570 11.830206 11.404824 31 C 11.846390 11.243923 5.719788 13.163002 12.614889 32 H 2.750370 3.860922 4.322967 3.979427 4.827966 33 H 4.150088 4.513162 3.633939 5.486129 5.771189 34 H 2.901519 4.137676 4.799446 4.180256 5.132818 35 H 4.584565 3.871472 4.123188 5.608473 5.025923 36 H 3.394616 3.027930 5.370848 4.179783 3.874198 37 H 4.565789 4.654324 4.315320 5.529667 5.601852 38 H 4.050055 2.936787 4.960713 5.112931 4.261257 39 H 3.355571 1.083148 6.668742 3.873840 2.150916 40 H 2.155714 3.873666 8.678181 1.082974 3.415679 41 H 3.845262 2.168380 8.976798 3.404632 1.083820 42 H 3.729490 4.830935 7.115008 4.422412 5.399647 43 H 7.615028 8.389431 2.218652 8.954009 9.638166 44 H 5.849430 4.976875 7.979387 6.433929 5.629778 45 H 9.290115 9.603850 2.749799 10.659838 10.943768 46 H 7.375206 6.662166 2.676663 8.641612 8.029240 47 H 11.289978 11.234781 4.665171 12.660989 12.614667 48 H 9.795722 8.869720 4.638924 11.036206 10.206772 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119367 8.891593 0.000000 24 C 7.810176 2.546036 9.846377 0.000000 25 C 2.096707 7.723600 5.706744 7.935627 0.000000 26 C 8.869772 3.039275 11.152460 1.406630 9.066943 27 C 7.939204 3.786041 9.804899 1.406236 7.704571 28 C 9.890540 4.425341 12.258172 2.431638 9.870525 29 C 9.062468 4.970900 11.041265 2.431521 8.630751 30 C 9.985165 5.236776 12.215960 2.813364 9.678428 31 C 11.202451 6.645391 13.488741 4.245598 10.742090 32 H 4.987556 4.229331 4.850129 5.704831 6.083280 33 H 3.211103 3.873199 6.152035 4.641292 3.882537 34 H 2.657526 4.649747 5.123370 6.049648 4.151638 35 H 6.444828 4.885105 5.765888 4.930418 6.573140 36 H 6.206221 5.795374 4.356470 6.425507 6.646647 37 H 7.052223 4.632259 5.965433 5.385502 7.644232 38 H 3.708630 5.720065 5.164908 5.634385 3.179712 39 H 4.730825 7.339372 3.378216 7.478967 4.353517 40 H 5.083580 8.537892 2.164787 10.008927 6.386660 41 H 5.827475 9.486576 2.146062 9.897310 5.628640 42 H 1.080815 6.996305 5.200138 8.200783 3.155579 43 H 7.676965 1.079826 9.863662 2.953199 8.538398 44 H 3.141188 8.543640 6.309096 8.499823 1.081065 45 H 9.046965 2.742507 11.397288 2.166847 9.471761 46 H 7.322280 4.049256 8.899919 2.149077 6.980590 47 H 10.751659 5.085440 13.248750 3.414300 10.791582 48 H 9.367347 5.911783 11.191978 3.414225 8.704292 26 27 28 29 30 26 C 0.000000 27 C 2.418557 0.000000 28 C 1.387693 2.793950 0.000000 29 C 2.793062 1.388759 2.429758 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831954 6.155459 8.101106 7.537443 8.417938 33 H 5.738766 4.923504 6.830803 6.159483 7.019705 34 H 7.090819 6.489005 8.302538 7.793436 8.621035 35 H 6.266221 4.728274 7.210869 5.917282 7.068633 36 H 7.719555 6.400658 8.783012 7.644625 8.758059 37 H 6.542373 5.591653 7.647406 6.848285 7.788605 38 H 6.969422 5.263526 7.814843 6.333826 7.545058 39 H 8.871727 7.076364 9.758282 8.152934 9.445460 40 H 11.181261 10.267071 12.418962 11.599731 12.619131 41 H 11.281485 9.551367 12.218445 10.634647 11.931252 42 H 9.192339 8.493019 10.294542 9.673381 10.521180 43 H 2.930334 4.329841 4.269554 5.333114 5.316148 44 H 9.628283 8.117960 10.318329 8.919548 9.998976 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877222 2.149537 3.404347 47 H 2.149316 3.878421 1.084480 3.412010 2.160578 48 H 3.877637 2.150146 3.412129 1.084581 2.159338 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335471 3.267968 0.000000 34 H 9.980536 2.630741 1.779235 0.000000 35 H 8.314027 3.063891 4.268561 4.764266 0.000000 36 H 10.041475 2.503809 4.731818 4.557641 1.775864 37 H 9.103420 2.482272 4.865428 4.903047 1.774210 38 H 8.708758 4.050778 2.606308 3.473611 3.496215 39 H 10.595408 4.318954 4.553421 4.596999 3.563775 40 H 13.978767 4.505830 6.160822 4.659399 6.478487 41 H 13.079219 5.806017 6.626758 6.133297 5.586606 42 H 11.785407 4.949919 3.596217 2.559446 6.876954 43 H 6.654409 5.163444 4.723878 5.440627 5.937712 44 H 10.963262 7.016765 4.777947 5.204109 7.174555 45 H 4.590585 6.866892 5.949514 7.118404 6.728776 46 H 4.607327 5.585632 4.433148 5.980593 3.873847 47 H 2.679967 8.980217 7.720884 9.143773 8.229166 48 H 2.681645 8.063463 6.643599 8.310655 6.133744 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005568 4.832713 0.000000 39 H 3.172475 4.719839 2.450010 0.000000 40 H 4.984403 6.176381 6.089275 4.956722 0.000000 41 H 4.539055 6.305994 4.811037 2.502580 4.303052 42 H 6.468373 7.227567 4.536046 5.386555 4.713443 43 H 6.827084 5.587032 6.720654 8.402519 9.378261 44 H 7.336757 8.394900 3.707295 4.751706 7.212184 45 H 8.028013 6.750522 7.502120 9.377103 11.220065 46 H 5.572226 4.981726 4.349424 6.058811 9.512653 47 H 9.767842 8.559960 8.846231 10.815673 13.321231 48 H 7.891041 7.263099 6.410656 8.124061 11.940109 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532960 7.671668 0.000000 44 H 5.915882 4.171000 9.359883 0.000000 45 H 11.718482 9.246861 2.268854 10.115413 0.000000 46 H 8.534091 7.940636 4.799769 7.370420 4.300817 47 H 13.268951 11.108361 4.719276 11.245624 2.455906 48 H 10.578099 10.068718 6.354235 8.872753 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481968 4.307430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693486 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865176060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3461 3165. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3709 2024. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000002213 -0.000001153 2 9 0.000000302 -0.000001208 -0.000000137 3 9 0.000000051 0.000000051 -0.000000092 4 8 -0.000000549 0.000000863 0.000000605 5 7 -0.000000405 -0.000000595 0.000000836 6 7 0.000000065 -0.000000897 -0.000000471 7 7 0.000000011 0.000000205 0.000002250 8 7 -0.000000318 -0.000000876 0.000002312 9 7 -0.000000414 0.000001581 0.000000194 10 6 0.000000072 -0.000000102 -0.000000296 11 6 0.000000358 -0.000000280 -0.000000964 12 6 -0.000000289 -0.000000536 0.000000320 13 6 0.000000114 -0.000000101 0.000000389 14 6 0.000000121 0.000000526 -0.000000855 15 6 -0.000000204 0.000000735 -0.000000634 16 6 0.000000446 -0.000000441 -0.000000539 17 6 0.000000012 0.000000600 0.000000173 18 6 0.000000383 -0.000000350 -0.000000523 19 6 -0.000000188 -0.000000615 -0.000000453 20 6 0.000000047 0.000000604 0.000000027 21 6 0.000000014 -0.000000562 0.000001748 22 6 0.000000111 -0.000000193 -0.000000791 23 6 -0.000000136 -0.000000117 0.000000168 24 6 0.000000142 -0.000000032 -0.000000501 25 6 -0.000000447 -0.000000357 0.000001451 26 6 -0.000000144 -0.000000046 -0.000000831 27 6 0.000000014 0.000000635 0.000000133 28 6 -0.000000052 0.000000334 -0.000000863 29 6 -0.000000026 0.000001182 -0.000000014 30 6 -0.000000142 0.000000860 0.000000053 31 6 0.000000287 0.000001381 -0.000000341 32 1 0.000000181 -0.000000825 -0.000000739 33 1 -0.000000057 -0.000000618 0.000000442 34 1 0.000000033 -0.000001073 0.000000461 35 1 0.000000119 0.000000809 -0.000001002 36 1 0.000000148 0.000000462 -0.000001267 37 1 0.000000387 0.000000147 -0.000001771 38 1 -0.000000173 0.000000460 0.000000550 39 1 -0.000000219 0.000001046 0.000000187 40 1 0.000000206 -0.000001031 -0.000000316 41 1 -0.000000093 0.000001045 0.000000228 42 1 -0.000000082 -0.000001556 0.000001456 43 1 0.000000278 -0.000001262 -0.000000773 44 1 -0.000000566 0.000000391 0.000002498 45 1 0.000000198 -0.000000704 -0.000000564 46 1 -0.000000201 0.000000969 -0.000000202 47 1 0.000000080 0.000000038 -0.000000528 48 1 -0.000000129 0.000001668 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000134 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -3.82D-11 DEPred=-5.48D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 8.71D-05 DXMaxT set to 2.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00240 0.00318 0.00474 0.00599 Eigenvalues --- 0.00675 0.00957 0.01232 0.01310 0.01458 Eigenvalues --- 0.01744 0.01787 0.01892 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02122 0.02129 Eigenvalues --- 0.02131 0.02141 0.02161 0.02167 0.02191 Eigenvalues --- 0.02198 0.02227 0.02234 0.02246 0.02322 Eigenvalues --- 0.02408 0.02446 0.02670 0.02922 0.03790 Eigenvalues --- 0.04755 0.04866 0.05200 0.05522 0.05597 Eigenvalues --- 0.05631 0.05807 0.05993 0.06422 0.07100 Eigenvalues --- 0.07951 0.08148 0.08269 0.09424 0.12610 Eigenvalues --- 0.14637 0.14886 0.15420 0.15975 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16087 0.16146 0.16313 0.17263 Eigenvalues --- 0.18140 0.18731 0.19819 0.20524 0.21949 Eigenvalues --- 0.22424 0.22724 0.22980 0.23890 0.24035 Eigenvalues --- 0.24199 0.24474 0.24734 0.24971 0.25001 Eigenvalues --- 0.25148 0.25635 0.25770 0.25924 0.26401 Eigenvalues --- 0.26662 0.27573 0.28570 0.29146 0.30392 Eigenvalues --- 0.31256 0.31727 0.32916 0.34172 0.34432 Eigenvalues --- 0.34538 0.34659 0.34688 0.34827 0.35117 Eigenvalues --- 0.35228 0.35422 0.35439 0.35489 0.35535 Eigenvalues --- 0.35630 0.35673 0.35699 0.35924 0.36080 Eigenvalues --- 0.36303 0.40795 0.41144 0.41584 0.41871 Eigenvalues --- 0.42382 0.42642 0.43906 0.44147 0.45144 Eigenvalues --- 0.45651 0.46123 0.46469 0.46899 0.47120 Eigenvalues --- 0.47250 0.47998 0.48955 0.49645 0.50551 Eigenvalues --- 0.51574 0.53118 0.53708 0.54797 0.59391 Eigenvalues --- 0.62066 0.63479 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.20502639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01847167D-03 Quartic linear search produced a step of -0.26597. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 -0.00000 0.00000 0.00000 3.26043 R3 2.57557 0.00000 -0.00000 0.00000 0.00000 2.57557 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84848 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 0.00000 -0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 -0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 -0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 -0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R45 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 -0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 -0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 -0.00000 0.00000 1.96429 A7 1.79178 0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79213 0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 -0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91946 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A15 1.94347 0.00000 -0.00000 0.00000 0.00000 1.94347 A16 1.97776 0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.831155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754276 -1.797290 2.573581 2 9 0 -3.572547 -1.098414 1.758831 3 9 0 -7.054922 -1.117130 -1.393187 4 8 0 -0.881714 0.252791 -1.295747 5 7 0 -2.101990 2.062036 0.695734 6 7 0 1.546509 -1.029322 0.246038 7 7 0 -1.784175 2.764215 -0.427578 8 7 0 -3.431856 3.813251 0.716049 9 7 0 8.648445 1.035959 -1.643977 10 6 0 -1.568322 -0.225330 -0.156087 11 6 0 -0.895454 -1.586226 0.253986 12 6 0 -1.422384 0.808346 0.997003 13 6 0 -3.056918 -0.468014 -0.479525 14 6 0 -0.814775 -2.554202 -0.940786 15 6 0 0.474841 -1.414751 0.869825 16 6 0 -3.985584 -0.889114 0.476962 17 6 0 -3.549148 -0.279335 -1.777024 18 6 0 2.658878 -1.000627 1.069808 19 6 0 -5.327528 -1.114227 0.205044 20 6 0 -4.888522 -0.492212 -2.102430 21 6 0 -3.085898 2.704590 1.356705 22 6 0 2.416887 -1.384951 2.367400 23 6 0 -5.756563 -0.906216 -1.100440 24 6 0 3.952184 -0.572675 0.505849 25 6 0 -2.612495 3.799582 -0.367551 26 6 0 5.139514 -0.612980 1.258997 27 6 0 4.011824 -0.108612 -0.820268 28 6 0 6.346339 -0.200649 0.711960 29 6 0 5.214501 0.305596 -1.377628 30 6 0 6.393542 0.263668 -0.614561 31 6 0 7.637193 0.689621 -1.183060 32 1 0 -1.540538 -2.025543 1.019929 33 1 0 -0.360869 1.019669 1.141208 34 1 0 -1.843047 0.425635 1.926033 35 1 0 -0.159453 -2.148564 -1.712267 36 1 0 -1.805395 -2.721176 -1.370676 37 1 0 -0.415381 -3.517960 -0.613596 38 1 0 -1.053945 1.213273 -1.363790 39 1 0 -2.850306 0.035660 -2.542275 40 1 0 -6.007811 -1.438519 0.982786 41 1 0 -5.257984 -0.342890 -3.110332 42 1 0 -3.505711 2.338472 2.282921 43 1 0 3.105256 -1.444842 3.197210 44 1 0 -2.617595 4.566498 -1.129468 45 1 0 5.127193 -0.974813 2.281479 46 1 0 3.099466 -0.077113 -1.403555 47 1 0 7.255313 -0.237373 1.302312 48 1 0 5.248266 0.663023 -2.401065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457986 0.000000 3 F 8.785297 4.697074 0.000000 4 O 4.674505 4.289147 6.324135 0.000000 5 N 5.155479 3.644332 6.245176 2.954393 0.000000 6 N 2.575824 5.338357 8.756677 3.149156 4.803152 7 N 6.021463 4.785244 6.616496 2.806315 1.362311 8 N 7.242396 5.023111 6.471796 4.819484 2.199025 9 N 9.387918 12.864186 15.852269 9.568623 11.049839 10 C 3.913644 2.906218 5.694603 1.413809 2.498488 11 C 2.854239 3.109557 6.393142 2.404962 3.867904 12 C 3.743366 2.973099 6.414511 2.420262 1.457520 13 C 5.060992 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124628 6.419445 2.830139 5.064066 15 C 1.768391 4.155930 7.868109 3.051334 4.331099 16 C 5.261831 1.362936 3.601428 3.752394 3.507859 17 C 6.304872 3.629560 3.624870 2.762244 3.700110 18 C 2.554118 6.270165 10.021868 4.438772 5.673244 19 C 6.562384 2.344027 2.353347 4.887369 4.553407 20 C 7.443754 4.124149 2.363649 4.154550 4.703048 21 C 6.041080 3.855045 6.157970 4.231459 1.348271 22 C 1.725343 6.027087 10.194553 5.194382 5.924224 23 C 7.528843 3.603096 1.347561 5.014539 5.039114 24 C 4.000226 7.646433 11.182984 5.224338 6.605360 25 C 7.163127 5.425271 6.705308 4.054242 2.100062 26 C 4.728745 8.739879 12.489696 6.597837 7.740307 27 C 4.998146 8.071811 11.127363 4.929848 6.662484 28 C 6.106231 10.014300 13.596520 7.515400 8.746100 29 C 6.318845 9.435085 12.351645 6.096993 7.804803 30 C 6.798023 10.334949 13.541567 7.307084 8.782088 31 C 8.226277 11.726468 14.804281 8.530844 10.013245 32 H 2.780667 2.352573 6.087427 3.314696 4.138674 33 H 3.351194 3.896487 7.469901 2.607323 2.077614 34 H 3.479484 2.311245 6.368750 3.366586 2.063611 35 H 4.396225 4.980014 6.979481 2.541979 5.225043 36 H 4.791935 3.943348 5.489172 3.115009 5.218921 37 H 3.806166 4.631448 7.103186 3.860228 5.974558 38 H 5.275987 4.630120 6.437652 0.978171 2.461796 39 H 6.521097 4.506358 4.508672 2.340157 3.892413 40 H 6.955945 2.578455 2.616291 5.859106 5.252782 41 H 8.400561 5.207712 2.603271 4.774861 5.498191 42 H 5.944451 3.477258 6.168619 4.903294 2.136823 43 H 2.457690 6.839737 11.153849 6.242159 6.758031 44 H 8.098141 6.430041 7.215473 4.652849 3.141583 45 H 4.459170 8.716302 12.725068 7.100037 7.999883 46 H 4.927123 7.453824 10.207514 3.996280 6.003176 47 H 6.805361 10.871630 14.588437 8.555780 9.654757 48 H 7.141162 9.910304 12.472097 6.242329 8.097757 6 7 8 9 10 6 N 0.000000 7 N 5.092950 0.000000 8 N 6.961002 2.263451 0.000000 9 N 7.633808 10.644532 12.618112 0.000000 10 C 3.241956 3.009597 4.532495 10.401298 0.000000 11 C 2.504674 4.492292 5.983409 10.077903 1.572561 12 C 3.571457 2.446578 3.625791 10.413846 1.555442 13 C 4.693938 3.474173 4.460853 11.858896 1.542539 14 C 3.051143 5.430348 7.080866 10.145751 2.570453 15 C 1.298514 4.924446 6.528242 8.895672 2.577156 16 C 5.538686 4.360185 4.740888 12.954651 2.585443 17 C 5.533623 3.768200 4.793582 12.269025 2.560083 18 C 1.384480 6.013062 7.771461 6.883838 4.469130 19 C 6.874684 5.291302 5.304219 14.260786 3.879715 20 C 6.871202 4.800669 5.348150 13.630663 3.857876 21 C 6.052676 2.209458 1.326369 12.226334 3.629877 22 C 2.320389 6.532717 7.997252 7.796427 4.857427 23 C 7.427182 5.450200 5.565723 14.545506 4.347042 24 C 2.462376 6.701636 8.590958 5.409651 5.570888 25 C 6.402509 1.327292 1.358576 11.665147 4.163524 26 C 3.756209 7.885901 9.662023 4.843434 6.866425 27 C 2.839453 6.480813 8.552756 4.846318 5.620746 28 C 4.893071 8.728930 10.569981 3.518427 7.962158 29 C 4.227583 7.478560 9.562772 3.520844 6.912361 30 C 5.089811 8.553522 10.531311 2.596289 7.990031 31 C 6.487951 9.676614 11.657080 1.164055 9.307702 32 H 3.334850 5.009632 6.144992 10.967432 2.150477 33 H 2.939011 2.744145 4.173227 9.430019 2.165858 34 H 4.053194 3.318418 3.932469 11.099049 2.198739 35 H 2.828068 5.331561 7.221397 9.366159 2.847005 36 H 4.087957 5.565914 7.049719 11.111864 2.785800 37 H 3.283489 6.432256 8.038266 10.195724 3.518522 38 H 3.792511 1.953241 4.091464 9.708054 1.947487 39 H 5.314213 3.612976 5.022457 11.577082 2.721304 40 H 7.601184 6.123006 5.855577 15.093998 4.741089 41 H 7.618237 5.377604 5.937124 14.051342 4.728107 42 H 6.404362 3.239097 2.153025 12.839025 4.034268 43 H 3.363297 7.400120 8.748573 7.766493 5.879978 44 H 7.109500 2.106054 2.153214 11.817491 5.001006 45 H 4.119137 8.311818 9.931437 5.643725 7.164731 46 H 2.457546 5.733727 7.892136 5.664618 4.833879 47 H 5.859465 9.680619 11.444074 3.498973 8.943355 48 H 4.855326 7.600321 9.746017 3.503353 7.231526 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545768 0.000000 14 C 1.539794 3.928224 3.097119 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175624 3.117982 1.398075 3.851825 4.508440 17 C 3.588182 3.660793 1.400498 3.653917 4.948481 18 C 3.693477 4.464794 5.945960 4.303760 2.231930 19 C 4.457405 4.424210 2.458027 4.873541 5.848055 20 C 4.763838 4.828255 2.447280 4.711331 6.200891 21 C 4.942179 2.548020 3.665787 6.171820 5.466708 22 C 3.934290 4.629097 6.237652 4.770207 2.452582 23 C 5.091882 5.111174 2.804575 5.211777 6.555224 24 C 4.958862 5.570855 7.078801 5.361258 3.596315 25 C 5.686956 3.496551 4.292136 6.628044 6.184822 26 C 6.195005 6.719175 8.380034 6.637841 4.749048 27 C 5.236291 5.802922 7.086070 5.412161 4.131908 28 C 7.387363 7.839157 9.482213 7.717015 5.997787 29 C 6.600963 7.066815 8.355922 6.687409 5.520418 30 C 7.570069 7.998907 9.479704 7.746395 6.328626 31 C 8.947103 9.318944 10.779569 9.056315 7.742222 32 H 1.093527 2.836443 2.640770 2.156529 2.111244 33 H 2.804217 1.091910 3.479750 4.160923 2.588139 34 H 2.782312 1.089276 2.838803 4.260918 3.142484 35 H 2.173493 4.204576 3.569202 1.090492 2.758262 36 H 2.180740 4.267333 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723328 38 H 3.237207 2.423439 2.760535 3.798684 3.772629 39 H 3.777702 3.893905 2.133381 3.662723 4.980234 40 H 5.166155 5.106344 3.433366 5.649115 6.483680 41 H 5.647671 5.736495 3.432418 5.416543 7.060866 42 H 5.131595 2.887061 3.963444 6.447610 5.650515 43 H 4.968726 5.515187 7.241890 5.806921 3.512365 44 H 6.537256 4.480414 5.095267 7.347798 7.023936 45 H 6.384108 6.908437 8.652148 6.941502 4.881669 46 H 4.580857 5.195560 6.237604 4.655256 3.721046 47 H 8.327868 8.745808 10.467581 8.690540 6.895510 48 H 7.060716 7.487694 8.599282 7.017365 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671790 6.867627 0.000000 19 C 1.387598 2.790749 8.033891 0.000000 20 C 2.761538 1.394679 8.202733 2.429828 0.000000 21 C 3.807636 4.351858 6.842032 4.575433 5.043273 22 C 6.694120 7.347939 1.374776 8.045187 8.610770 23 C 2.371678 2.392369 8.691292 1.389831 1.388840 24 C 7.944125 7.846498 1.474391 9.300366 9.217791 25 C 4.958069 4.416050 7.272921 5.643119 5.158449 26 C 9.162709 9.209863 2.517859 10.531905 10.577111 27 C 8.139443 7.623176 2.489687 9.449128 9.000403 28 C 10.357502 10.204013 3.790169 11.720527 11.585676 29 C 9.460888 8.792224 3.771919 10.754307 10.160360 30 C 10.499837 10.025131 4.287569 11.830208 11.404827 31 C 11.846393 11.243927 5.719788 13.163005 12.614893 32 H 2.750369 3.860919 4.322967 3.979425 4.827963 33 H 4.150089 4.513160 3.633946 5.486130 5.771188 34 H 2.901523 4.137680 4.799446 4.180261 5.132823 35 H 4.584563 3.871464 4.123190 5.608470 5.025915 36 H 3.394620 3.027933 5.370846 4.179785 3.874199 37 H 4.565797 4.654326 4.315308 5.529674 5.601854 38 H 4.050050 2.936780 4.960726 5.112926 4.261250 39 H 3.355571 1.083148 6.668744 3.873839 2.150915 40 H 2.155715 3.873666 8.678181 1.082974 3.415678 41 H 3.845262 2.168380 8.976798 3.404632 1.083820 42 H 3.729488 4.830938 7.115011 4.422411 5.399652 43 H 7.615024 8.389428 2.218653 8.954005 9.638162 44 H 5.849420 4.976868 7.979403 6.433917 5.629770 45 H 9.290120 9.603855 2.749798 10.659841 10.943771 46 H 7.375203 6.662165 2.676662 8.641610 8.029240 47 H 11.289984 11.234787 4.665171 12.660993 12.614671 48 H 9.795721 8.869721 4.638924 11.036206 10.206773 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119368 8.891591 0.000000 24 C 7.810187 2.546036 9.846379 0.000000 25 C 2.096706 7.723601 5.706735 7.935645 0.000000 26 C 8.869793 3.039275 11.152463 1.406630 9.066973 27 C 7.939205 3.786039 9.804899 1.406236 7.704579 28 C 9.890562 4.425341 12.258175 2.431638 9.870557 29 C 9.062471 4.970898 11.041267 2.431521 8.630762 30 C 9.985178 5.236776 12.215963 2.813365 9.678451 31 C 11.202464 6.645390 13.488745 4.245598 10.742114 32 H 4.987555 4.229332 4.850126 5.704831 6.083278 33 H 3.211103 3.873199 6.152035 4.641300 3.882537 34 H 2.657526 4.649738 5.123375 6.049649 4.151637 35 H 6.444825 4.885112 5.765882 4.930418 6.573136 36 H 6.206225 5.795375 4.356471 6.425505 6.646650 37 H 7.052225 4.632257 5.965438 5.385487 7.644231 38 H 3.708632 5.720071 5.164901 5.634402 3.179712 39 H 4.730828 7.339371 3.378216 7.478971 4.353515 40 H 5.083576 8.537890 2.164787 10.008928 6.386649 41 H 5.827479 9.486574 2.146062 9.897311 5.628636 42 H 1.080815 6.996297 5.200142 8.200789 3.155579 43 H 7.676955 1.079826 9.863658 2.953199 8.538395 44 H 3.141188 8.543643 6.309086 8.499845 1.081065 45 H 9.046993 2.742509 11.397291 2.166847 9.471799 46 H 7.322270 4.049253 8.899918 2.149077 6.980585 47 H 10.751686 5.085441 13.248754 3.414300 10.791621 48 H 9.367343 5.911782 11.191979 3.414225 8.704294 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831953 6.155459 8.101106 7.537443 8.417937 33 H 5.738783 4.923500 6.830817 6.159479 7.019710 34 H 7.090827 6.488999 8.302545 7.793432 8.621036 35 H 6.266217 4.728279 7.210866 5.917286 7.068633 36 H 7.719548 6.400662 8.783006 7.644628 8.758057 37 H 6.542351 5.591646 7.647385 6.848277 7.788590 38 H 6.969443 5.263536 7.814865 6.333836 7.545075 39 H 8.871732 7.076366 9.758287 8.152937 9.445464 40 H 11.181264 10.267071 12.418965 11.599732 12.619133 41 H 11.281487 9.551368 12.218448 10.634648 11.931255 42 H 9.192355 8.493016 10.294558 9.673381 10.521189 43 H 2.930336 4.329839 4.269555 5.333113 5.316148 44 H 9.628318 8.117971 10.318365 8.919563 9.999004 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149317 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335476 3.267972 0.000000 34 H 9.980536 2.630743 1.779235 0.000000 35 H 8.314028 3.063891 4.268559 4.764265 0.000000 36 H 10.041474 2.503806 4.731822 4.557645 1.775864 37 H 9.103404 2.482276 4.865427 4.903049 1.774210 38 H 8.708775 4.050779 2.606310 3.473613 3.496212 39 H 10.595413 4.318952 4.553419 4.597002 3.563767 40 H 13.978770 4.505830 6.160823 4.659404 6.478485 41 H 13.079223 5.806012 6.626757 6.133302 5.586597 42 H 11.785416 4.949917 3.596217 2.559446 6.876951 43 H 6.654408 5.163446 4.723873 5.440614 5.937720 44 H 10.963290 7.016762 4.777947 5.204109 7.174551 45 H 4.590585 6.866891 5.949538 7.118416 6.728769 46 H 4.607328 5.585633 4.433133 5.980581 3.873857 47 H 2.679967 8.980216 7.720902 9.143783 8.229161 48 H 2.681645 8.063464 6.643590 8.310647 6.133750 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005573 4.832713 0.000000 39 H 3.172480 4.719839 2.450003 0.000000 40 H 4.984405 6.176389 6.089270 4.956722 0.000000 41 H 4.539055 6.305994 4.811029 2.502579 4.303052 42 H 6.468376 7.227568 4.536048 5.386559 4.713441 43 H 6.827086 5.587033 6.720658 8.402517 9.378257 44 H 7.336760 8.394899 3.707294 4.751702 7.212171 45 H 8.028001 6.750495 7.502145 9.377108 11.220069 46 H 5.572236 4.981727 4.349425 6.058811 9.512652 47 H 9.767833 8.559935 8.846255 10.815680 13.321235 48 H 7.891048 7.263095 6.410661 8.124063 11.940109 41 42 43 44 45 41 H 0.000000 42 H 6.272746 0.000000 43 H 10.532956 7.671653 0.000000 44 H 5.915874 4.171000 9.359881 0.000000 45 H 11.718484 9.246885 2.268859 10.115455 0.000000 46 H 8.534091 7.940624 4.799766 7.370416 4.300816 47 H 13.268955 11.108384 4.719279 11.245668 2.455907 48 H 10.578101 10.068712 6.354233 8.872759 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1861446169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1454 732. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000000480 -0.000000618 2 9 0.000000250 -0.000001244 -0.000000177 3 9 -0.000000065 0.000000015 -0.000000148 4 8 -0.000000184 0.000000758 0.000000434 5 7 0.000000011 -0.000000474 0.000001244 6 7 -0.000000219 0.000000459 -0.000000260 7 7 -0.000000802 -0.000000163 0.000001521 8 7 -0.000000474 -0.000000943 0.000002030 9 7 -0.000000369 0.000001586 0.000000140 10 6 -0.000000158 -0.000000111 -0.000000066 11 6 0.000000306 -0.000000294 -0.000000894 12 6 0.000000035 -0.000000652 0.000000424 13 6 0.000000020 -0.000000159 0.000000241 14 6 0.000000082 0.000000530 -0.000001067 15 6 0.000000407 -0.000001051 -0.000001065 16 6 0.000000348 -0.000000455 -0.000000407 17 6 -0.000000067 0.000000584 0.000000122 18 6 0.000000345 -0.000000071 -0.000000444 19 6 -0.000000237 -0.000000631 -0.000000471 20 6 -0.000000089 0.000000611 0.000000032 21 6 -0.000000141 -0.000000981 0.000001594 22 6 0.000000244 -0.000001557 -0.000001058 23 6 0.000000163 -0.000000027 0.000000268 24 6 0.000000045 0.000000155 -0.000000494 25 6 0.000000172 0.000000227 0.000001942 26 6 0.000000086 -0.000000049 -0.000000733 27 6 0.000000012 0.000000709 -0.000000124 28 6 -0.000000100 0.000000330 -0.000000786 29 6 0.000000058 0.000001121 0.000000045 30 6 -0.000000062 0.000000891 -0.000000055 31 6 0.000000006 0.000001304 -0.000000163 32 1 0.000000237 -0.000000715 -0.000000751 33 1 0.000000005 -0.000000633 0.000000527 34 1 0.000000006 -0.000001145 0.000000437 35 1 0.000000117 0.000000802 -0.000000986 36 1 0.000000131 0.000000503 -0.000001269 37 1 0.000000307 0.000000212 -0.000001709 38 1 -0.000000103 0.000000517 0.000000740 39 1 -0.000000191 0.000000986 0.000000193 40 1 0.000000254 -0.000001041 -0.000000288 41 1 -0.000000125 0.000001049 0.000000203 42 1 -0.000000120 -0.000001487 0.000001483 43 1 0.000000334 -0.000001368 -0.000000859 44 1 -0.000000580 0.000000400 0.000002482 45 1 0.000000209 -0.000000693 -0.000000610 46 1 -0.000000154 0.000000987 -0.000000208 47 1 0.000000072 0.000000022 -0.000000484 48 1 -0.000000204 0.000001670 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000092 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.00D-12 DEPred=-3.83D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 7.87D-05 DXMaxT set to 2.72D-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 --- 0.00102 0.00241 0.00313 0.00483 0.00584 Eigenvalues --- 0.00670 0.00957 0.01212 0.01350 0.01461 Eigenvalues --- 0.01744 0.01830 0.01891 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02120 0.02129 Eigenvalues --- 0.02131 0.02143 0.02162 0.02167 0.02191 Eigenvalues --- 0.02198 0.02227 0.02234 0.02244 0.02372 Eigenvalues --- 0.02429 0.02446 0.02787 0.02960 0.03792 Eigenvalues --- 0.04748 0.04876 0.05190 0.05522 0.05596 Eigenvalues --- 0.05629 0.05799 0.05992 0.06419 0.07181 Eigenvalues --- 0.07896 0.08141 0.08316 0.09411 0.12547 Eigenvalues --- 0.14625 0.14951 0.15356 0.15974 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16090 0.16137 0.16287 0.17292 Eigenvalues --- 0.18148 0.18687 0.19852 0.20467 0.21948 Eigenvalues --- 0.22421 0.22705 0.22993 0.23895 0.24054 Eigenvalues --- 0.24148 0.24441 0.24748 0.24987 0.25002 Eigenvalues --- 0.25141 0.25552 0.25764 0.25942 0.26415 Eigenvalues --- 0.26628 0.27613 0.28565 0.29110 0.30427 Eigenvalues --- 0.31242 0.31735 0.32862 0.34230 0.34433 Eigenvalues --- 0.34538 0.34653 0.34663 0.34826 0.35123 Eigenvalues --- 0.35224 0.35423 0.35441 0.35503 0.35535 Eigenvalues --- 0.35628 0.35676 0.35689 0.35926 0.36083 Eigenvalues --- 0.36280 0.40758 0.41146 0.41443 0.41887 Eigenvalues --- 0.42446 0.42661 0.43937 0.44114 0.45167 Eigenvalues --- 0.45596 0.46125 0.46506 0.46932 0.47118 Eigenvalues --- 0.47320 0.48005 0.48951 0.49388 0.50582 Eigenvalues --- 0.51518 0.53072 0.53520 0.54812 0.59450 Eigenvalues --- 0.62020 0.63572 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.51852450D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01977434D-03 Quartic linear search produced a step of -0.46994. Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34178 R2 3.26043 -0.00000 -0.00000 -0.00000 -0.00000 3.26043 R3 2.57557 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 0.00000 0.00000 -0.00000 0.00000 2.57440 R8 2.75431 -0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45383 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 -0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 -0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 0.00000 -0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 -0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 -0.00000 -0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 0.00000 0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79213 A9 1.87032 0.00000 -0.00000 0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93141 0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 -0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 0.00000 -0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 -0.00000 0.00000 1.89413 A25 1.94180 0.00000 -0.00000 0.00000 -0.00000 1.94180 A26 1.90794 -0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 -0.00000 -0.00000 0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 0.00000 2.02745 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 -0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 -0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 -0.00000 0.00000 -0.00000 0.00000 2.08106 A40 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 0.00000 -0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 -0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 0.00000 -0.00000 0.00000 -0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 0.00000 2.09342 A45 1.99805 -0.00000 -0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 -0.00000 -0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 -0.00000 -0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06849 0.00000 -0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 -0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 -0.00000 0.00000 -0.00000 0.00000 1.93040 A55 2.14377 0.00000 0.00000 -0.00000 0.00000 2.14377 A56 2.20900 0.00000 -0.00000 0.00000 -0.00000 2.20900 A57 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A59 2.25057 -0.00000 -0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 A61 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12622 0.00000 -0.00000 0.00000 0.00000 2.12622 A64 2.08713 0.00000 0.00000 -0.00000 0.00000 2.08713 A65 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 -0.00000 -0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 -0.00000 -0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 0.00000 -0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A76 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A78 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A79 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 0.00000 0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 -0.00000 0.00000 0.00000 2.09926 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00631 -0.00000 -0.00001 0.00000 -0.00001 0.00631 D2 3.11545 -0.00000 -0.00000 0.00000 -0.00000 3.11544 D3 -0.00379 0.00000 0.00001 -0.00000 0.00001 -0.00379 D4 3.13419 0.00000 0.00000 0.00001 0.00001 3.13421 D5 -2.78673 0.00000 0.00000 0.00000 0.00001 -2.78672 D6 -0.70916 0.00000 0.00000 0.00001 0.00001 -0.70915 D7 1.41679 0.00000 0.00000 0.00000 0.00001 1.41680 D8 3.11943 0.00000 0.00000 -0.00000 0.00000 3.11943 D9 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D10 -0.99455 0.00000 0.00000 -0.00000 -0.00000 -0.99455 D11 1.09369 -0.00000 0.00000 -0.00000 -0.00000 1.09369 D12 -3.13108 0.00000 0.00000 -0.00000 -0.00000 -3.13108 D13 2.12051 0.00000 0.00000 -0.00000 0.00000 2.12051 D14 -2.07444 -0.00000 0.00000 -0.00000 0.00000 -2.07444 D15 -0.01602 0.00000 0.00000 -0.00000 0.00000 -0.01602 D16 -0.00405 -0.00000 -0.00000 0.00000 0.00000 -0.00405 D17 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D18 -3.12139 0.00000 -0.00000 0.00000 -0.00000 -3.12139 D19 0.02644 0.00000 -0.00000 -0.00000 -0.00000 0.02644 D20 -0.00697 0.00000 0.00001 -0.00000 0.00000 -0.00697 D21 -3.11414 0.00000 0.00000 -0.00000 -0.00000 -3.11414 D22 0.00403 -0.00000 -0.00000 0.00000 0.00000 0.00403 D23 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D24 0.00542 -0.00000 -0.00000 0.00000 -0.00000 0.00542 D25 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14094 D26 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D27 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D28 -0.00778 0.00000 0.00000 -0.00000 0.00000 -0.00778 D29 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D30 -0.91058 -0.00000 -0.00000 0.00001 0.00001 -0.91057 D31 1.26166 -0.00000 -0.00000 0.00001 0.00001 1.26167 D32 -2.97388 -0.00000 -0.00000 0.00001 0.00001 -2.97388 D33 -2.97829 0.00000 -0.00000 0.00001 0.00001 -2.97828 D34 -0.80605 0.00000 -0.00000 0.00001 0.00001 -0.80604 D35 1.24159 0.00000 -0.00000 0.00001 0.00001 1.24160 D36 1.18370 0.00000 -0.00000 0.00001 0.00001 1.18370 D37 -2.92725 0.00000 -0.00000 0.00001 0.00001 -2.92724 D38 -0.87961 0.00000 -0.00000 0.00001 0.00001 -0.87960 D39 1.15526 -0.00000 -0.00000 -0.00000 -0.00000 1.15526 D40 -0.93075 0.00000 -0.00000 -0.00000 -0.00000 -0.93075 D41 -3.03057 -0.00000 -0.00000 -0.00000 -0.00000 -3.03058 D42 -3.08121 -0.00000 -0.00000 -0.00000 -0.00000 -3.08121 D43 1.11597 0.00000 -0.00000 -0.00000 -0.00000 1.11597 D44 -0.98386 -0.00000 -0.00000 -0.00000 -0.00000 -0.98386 D45 -0.97218 -0.00000 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0.00001 0.00000 1.96582 D64 -1.21255 0.00000 0.00001 0.00000 0.00001 -1.21254 D65 -2.13112 -0.00000 -0.00000 0.00001 0.00000 -2.13112 D66 0.97370 0.00000 0.00001 0.00000 0.00001 0.97371 D67 -0.07144 -0.00000 -0.00000 0.00001 0.00000 -0.07143 D68 3.03338 0.00000 0.00001 0.00000 0.00001 3.03339 D69 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D71 3.13606 -0.00000 -0.00000 0.00000 0.00000 3.13606 D72 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D73 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D74 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12938 -0.00000 0.00000 -0.00000 -0.00000 -3.12938 D77 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00278 0.00000 -0.00000 -0.00000 -0.00000 0.00278 D79 0.00190 -0.00000 -0.00000 -0.00000 -0.00000 0.00190 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D82 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D83 3.13256 -0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00809 0.00000 -0.00000 0.00000 0.00000 -0.00809 D85 0.00085 -0.00000 -0.00001 0.00000 -0.00001 0.00084 D86 -3.13675 -0.00000 -0.00000 -0.00001 -0.00001 -3.13677 D87 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D88 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D89 -3.05937 -0.00000 -0.00001 -0.00007 -0.00008 -3.05944 D90 0.08313 -0.00000 -0.00001 -0.00007 -0.00008 0.08305 D91 0.08640 -0.00000 -0.00001 -0.00007 -0.00008 0.08631 D92 -3.05429 -0.00000 -0.00001 -0.00007 -0.00008 -3.05438 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D100 3.13839 -0.00000 -0.00000 0.00000 0.00000 3.13839 D101 -3.13696 -0.00000 -0.00000 -0.00000 -0.00001 -3.13697 D102 0.01103 -0.00000 -0.00000 -0.00001 -0.00001 0.01102 D103 0.00374 -0.00000 -0.00000 -0.00000 -0.00001 0.00374 D104 -3.13146 -0.00000 -0.00000 -0.00001 -0.00001 -3.13147 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D111 3.13335 -0.00000 0.00000 0.00001 0.00001 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00001 -0.00518 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 -0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.060791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797324 2.573564 2 9 0 -3.572538 -1.098430 1.758829 3 9 0 -7.054931 -1.117112 -1.393170 4 8 0 -0.881719 0.252792 -1.295753 5 7 0 -2.101980 2.062031 0.695740 6 7 0 1.546507 -1.029321 0.246032 7 7 0 -1.784162 2.764214 -0.427569 8 7 0 -3.431837 3.813252 0.716064 9 7 0 8.648443 1.035969 -1.643968 10 6 0 -1.568323 -0.225333 -0.156092 11 6 0 -0.895456 -1.586233 0.253970 12 6 0 -1.422378 0.808337 0.997002 13 6 0 -3.056921 -0.468013 -0.479524 14 6 0 -0.814777 -2.554199 -0.940809 15 6 0 0.474840 -1.414764 0.869811 16 6 0 -3.985582 -0.889118 0.476964 17 6 0 -3.549157 -0.279321 -1.777019 18 6 0 2.658876 -1.000635 1.069803 19 6 0 -5.327529 -1.114226 0.205052 20 6 0 -4.888534 -0.492192 -2.102419 21 6 0 -3.085884 2.704587 1.356714 22 6 0 2.416884 -1.384982 2.367388 23 6 0 -5.756570 -0.906203 -1.100428 24 6 0 3.952180 -0.572674 0.505850 25 6 0 -2.612477 3.799585 -0.367537 26 6 0 5.139495 -0.612899 1.259026 27 6 0 4.011836 -0.108684 -0.820292 28 6 0 6.346320 -0.200566 0.711991 29 6 0 5.214514 0.305526 -1.377650 30 6 0 6.393539 0.263674 -0.614556 31 6 0 7.637191 0.689630 -1.183053 32 1 0 -1.540540 -2.025556 1.019910 33 1 0 -0.360862 1.019654 1.141206 34 1 0 -1.843042 0.425624 1.926031 35 1 0 -0.159449 -2.148559 -1.712284 36 1 0 -1.805396 -2.721163 -1.370706 37 1 0 -0.415391 -3.517963 -0.613626 38 1 0 -1.053942 1.213276 -1.363787 39 1 0 -2.850320 0.035679 -2.542271 40 1 0 -6.007807 -1.438523 0.982795 41 1 0 -5.258002 -0.342861 -3.110317 42 1 0 -3.505697 2.338467 2.282930 43 1 0 3.105254 -1.444894 3.197196 44 1 0 -2.617575 4.566505 -1.129450 45 1 0 5.127163 -0.974665 2.281532 46 1 0 3.099490 -0.077243 -1.403600 47 1 0 7.255281 -0.237228 1.302366 48 1 0 5.248290 0.662896 -2.401107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457975 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674512 4.289147 6.324134 0.000000 5 N 5.155484 3.644340 6.245176 2.954391 0.000000 6 N 2.575824 5.338348 8.756679 3.149158 4.803139 7 N 6.021468 4.785252 6.616500 2.806311 1.362311 8 N 7.242402 5.023124 6.471798 4.819479 2.199025 9 N 9.387920 12.864178 15.852275 9.568626 11.049825 10 C 3.913646 2.906218 5.694603 1.413809 2.498488 11 C 2.854239 3.109554 6.393143 2.404962 3.867905 12 C 3.743371 2.973101 6.414509 2.420262 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948606 14 C 3.922448 4.124628 6.419453 2.830135 5.064066 15 C 1.768391 4.155922 7.868109 3.051338 4.331097 16 C 5.261824 1.362936 3.601428 3.752393 3.507863 17 C 6.304873 3.629560 3.624870 2.762243 3.700107 18 C 2.554118 6.270155 10.021868 4.438778 5.673234 19 C 6.562376 2.344027 2.353347 4.887369 4.553411 20 C 7.443753 4.124149 2.363649 4.154549 4.703045 21 C 6.041087 3.855057 6.157969 4.231456 1.348271 22 C 1.725343 6.027075 10.194549 5.194390 5.924224 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646422 11.182987 5.224342 6.605345 25 C 7.163133 5.425284 6.705314 4.054238 2.100062 26 C 4.728746 8.739855 12.489692 6.597828 7.740251 27 C 4.998148 8.071815 11.127374 4.929869 6.662514 28 C 6.106233 10.014279 13.596518 7.515392 8.746049 29 C 6.318846 9.435088 12.351656 6.097011 7.804827 30 C 6.798025 10.334940 13.541572 7.307088 8.782073 31 C 8.226279 11.726460 14.804287 8.530848 10.013231 32 H 2.780664 2.352569 6.087425 3.314696 4.138679 33 H 3.351200 3.896486 7.469899 2.607325 2.077614 34 H 3.479489 2.311245 6.368745 3.366586 2.063611 35 H 4.396219 4.980018 6.979498 2.541980 5.225043 36 H 4.791936 3.943355 5.489181 3.114997 5.218917 37 H 3.806165 4.631443 7.103187 3.860227 5.974558 38 H 5.275991 4.630123 6.437658 0.978171 2.461792 39 H 6.521101 4.506358 4.508672 2.340157 3.892407 40 H 6.955934 2.578454 2.616292 5.859105 5.252787 41 H 8.400561 5.207711 2.603270 4.774861 5.498186 42 H 5.944458 3.477271 6.168614 4.903292 2.136823 43 H 2.457689 6.839725 11.153845 6.242170 6.758038 44 H 8.098147 6.430054 7.215482 4.652845 3.141583 45 H 4.459172 8.716268 12.725059 7.100020 7.999797 46 H 4.927124 7.453841 10.207532 3.996321 6.003249 47 H 6.805362 10.871601 14.588430 8.555765 9.654684 48 H 7.141164 9.910315 12.472114 6.242356 8.097809 6 7 8 9 10 6 N 0.000000 7 N 5.092936 0.000000 8 N 6.960988 2.263451 0.000000 9 N 7.633808 10.644516 12.618091 0.000000 10 C 3.241954 3.009597 4.532495 10.401296 0.000000 11 C 2.504674 4.492291 5.983410 10.077902 1.572561 12 C 3.571446 2.446578 3.625792 10.413836 1.555442 13 C 4.693937 3.474176 4.460854 11.858897 1.542539 14 C 3.051148 5.430344 7.080866 10.145751 2.570453 15 C 1.298514 4.924443 6.528240 8.895671 2.577157 16 C 5.538682 4.360191 4.740896 12.954648 2.585443 17 C 5.533627 3.768199 4.793577 12.269032 2.560083 18 C 1.384481 6.013052 7.771449 6.883838 4.469129 19 C 6.874682 5.291309 5.304226 14.260786 3.879715 20 C 6.871207 4.800669 5.348145 13.630672 3.857876 21 C 6.052663 2.209458 1.326369 12.226316 3.629877 22 C 2.320389 6.532718 7.997252 7.796430 4.857428 23 C 7.427183 5.450204 5.565724 14.545511 4.347042 24 C 2.462376 6.701620 8.590940 5.409652 5.570885 25 C 6.402496 1.327292 1.358576 11.665126 4.163524 26 C 3.756212 7.885843 9.661954 4.843434 6.866410 27 C 2.839449 6.480846 8.552791 4.846318 5.620760 28 C 4.893073 8.728875 10.569915 3.518428 7.962145 29 C 4.227580 7.478587 9.562801 3.520844 6.912372 30 C 5.089811 8.553506 10.531290 2.596289 7.990029 31 C 6.487951 9.676598 11.657060 1.164055 9.307701 32 H 3.334850 5.009634 6.144998 10.967431 2.150478 33 H 2.938996 2.744144 4.173227 9.430008 2.165858 34 H 4.053184 3.318418 3.932469 11.099039 2.198738 35 H 2.828070 5.331559 7.221398 9.366154 2.847008 36 H 4.087960 5.565906 7.049716 11.111861 2.785795 37 H 3.283503 6.432254 8.038266 10.195734 3.518522 38 H 3.792505 1.953236 4.091459 9.708049 1.947488 39 H 5.314221 3.612970 5.022446 11.577093 2.721304 40 H 7.601179 6.123014 5.855588 15.093995 4.741088 41 H 7.618244 5.377602 5.937116 14.051355 4.728107 42 H 6.404351 3.239096 2.153025 12.839009 4.034268 43 H 3.363297 7.400128 8.748581 7.766498 5.879982 44 H 7.109486 2.106055 2.153214 11.817469 5.001006 45 H 4.119144 8.311730 9.931330 5.643724 7.164708 46 H 2.457538 5.733809 7.892221 5.664618 4.833910 47 H 5.859468 9.680541 11.443978 3.498973 8.943334 48 H 4.855321 7.600380 9.746082 3.503353 7.231546 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097122 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175622 3.117981 1.398075 3.851829 4.508436 17 C 3.588184 3.660790 1.400498 3.653923 4.948484 18 C 3.693478 4.464786 5.945959 4.303764 2.231930 19 C 4.457404 4.424210 2.458027 4.873546 5.848052 20 C 4.763840 4.828252 2.447280 4.711338 6.200893 21 C 4.942181 2.548020 3.665788 6.171821 5.466707 22 C 3.934289 4.629097 6.237651 4.770206 2.452582 23 C 5.091883 5.111172 2.804575 5.211784 6.555223 24 C 4.958862 5.570844 7.078800 5.361263 3.596315 25 C 5.686956 3.496551 4.292140 6.628042 6.184820 26 C 6.195010 6.719133 8.380023 6.637866 4.749051 27 C 5.236287 5.802945 7.086083 5.412140 4.131905 28 C 7.387366 7.839119 9.482203 7.717036 5.997788 29 C 6.600959 7.066833 8.355933 6.687391 5.520416 30 C 7.570069 7.998897 9.479705 7.746397 6.328626 31 C 8.947103 9.318934 10.779570 9.056316 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160920 2.588136 34 H 2.782314 1.089276 2.838800 4.260921 3.142484 35 H 2.173493 4.204576 3.569213 1.090492 2.758259 36 H 2.180741 4.267331 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723333 38 H 3.237206 2.423437 2.760539 3.798681 3.772629 39 H 3.777705 3.893902 2.133381 3.662729 4.980239 40 H 5.166154 5.106343 3.433366 5.649120 6.483675 41 H 5.647673 5.736492 3.432418 5.416552 7.060869 42 H 5.131599 2.887061 3.963443 6.447614 5.650515 43 H 4.968725 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095272 7.347795 7.023934 45 H 6.384117 6.908372 8.652130 6.941546 4.881675 46 H 4.580849 5.195617 6.237629 4.655209 3.721042 47 H 8.327873 8.745755 10.467565 8.690571 6.895512 48 H 7.060710 7.487731 8.599300 7.017332 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671785 6.867632 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202737 2.429828 0.000000 21 C 3.807642 4.351852 6.842021 4.575438 5.043267 22 C 6.694114 7.347942 1.374776 8.045181 8.610771 23 C 2.371678 2.392369 8.691292 1.389830 1.388840 24 C 7.944120 7.846503 1.474392 9.300363 9.217797 25 C 4.958079 4.416049 7.272910 5.643129 5.158449 26 C 9.162694 9.209860 2.517860 10.531893 10.577110 27 C 8.139451 7.623193 2.489687 9.449137 9.000418 28 C 10.357488 10.204011 3.790170 11.720516 11.585676 29 C 9.460895 8.792239 3.771919 10.754315 10.160375 30 C 10.499834 10.025137 4.287570 11.830207 11.404835 31 C 11.846390 11.243934 5.719788 13.163005 12.614901 32 H 2.750366 3.860919 4.322966 3.979422 4.827961 33 H 4.150088 4.513159 3.633935 5.486129 5.771187 34 H 2.901520 4.137675 4.799438 4.180257 5.132817 35 H 4.584572 3.871481 4.123189 5.608482 5.025934 36 H 3.394626 3.027934 5.370849 4.179795 3.874204 37 H 4.565794 4.654328 4.315320 5.529673 5.601857 38 H 4.050055 2.936785 4.960723 5.112931 4.261255 39 H 3.355571 1.083148 6.668752 3.873839 2.150915 40 H 2.155714 3.873666 8.678174 1.082974 3.415679 41 H 3.845262 2.168380 8.976805 3.404631 1.083820 42 H 3.729492 4.830930 7.115000 4.422413 5.399643 43 H 7.615018 8.389432 2.218653 8.953998 9.638164 44 H 5.849430 4.976868 7.979391 6.433929 5.629772 45 H 9.290097 9.603847 2.749800 10.659822 10.943765 46 H 7.375223 6.662191 2.676662 8.641628 8.029263 47 H 11.289963 11.234780 4.665171 12.660977 12.614667 48 H 9.795736 8.869743 4.638924 11.036221 10.206794 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119367 8.891588 0.000000 24 C 7.810170 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706741 7.935627 0.000000 26 C 8.869730 3.039275 11.152457 1.406630 9.066906 27 C 7.939237 3.786042 9.804911 1.406236 7.704614 28 C 9.890503 4.425342 12.258170 2.431638 9.870493 29 C 9.062496 4.970902 11.041278 2.431521 8.630791 30 C 9.985160 5.236779 12.215967 2.813365 9.678430 31 C 11.202446 6.645393 13.488749 4.245599 10.742094 32 H 4.987562 4.229330 4.850124 5.704830 6.083282 33 H 3.211103 3.873199 6.152034 4.641284 3.882537 34 H 2.657527 4.649738 5.123370 6.049637 4.151638 35 H 6.444827 4.885106 5.765899 4.930418 6.573136 36 H 6.206225 5.795375 4.356479 6.425507 6.646644 37 H 7.052226 4.632260 5.965439 5.385502 7.644230 38 H 3.708628 5.720074 5.164907 5.634396 3.179708 39 H 4.730819 7.339378 3.378217 7.478980 4.353507 40 H 5.083583 8.537879 2.164787 10.008922 6.386662 41 H 5.827470 9.486577 2.146062 9.897320 5.628632 42 H 1.080815 6.996297 5.200137 8.200773 3.155580 43 H 7.676962 1.079826 9.863655 2.953201 8.538403 44 H 3.141188 8.543644 6.309094 8.499826 1.081065 45 H 9.046895 2.742507 11.397280 2.166847 9.471697 46 H 7.322347 4.049257 8.899938 2.149077 6.980672 47 H 10.751601 5.085440 13.248745 3.414299 10.791529 48 H 9.367400 5.911786 11.191997 3.414225 8.704360 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831957 6.155454 8.101108 7.537439 8.417937 33 H 5.738732 4.923527 6.830773 6.159499 7.019697 34 H 7.090786 6.489019 8.302509 7.793448 8.621026 35 H 6.266238 4.728251 7.210881 5.917262 7.068630 36 H 7.719571 6.400640 8.783024 7.644607 8.758056 37 H 6.542398 5.591622 7.647426 6.848257 7.788601 38 H 6.969413 5.263561 7.814837 6.333856 7.545069 39 H 8.871733 7.076386 9.758290 8.152956 9.445475 40 H 11.181248 10.267076 12.418951 11.599737 12.619129 41 H 11.281490 9.551385 12.218452 10.634666 11.931267 42 H 9.192295 8.493046 10.294502 9.673405 10.521172 43 H 2.930334 4.329845 4.269556 5.333120 5.316153 44 H 9.628249 8.118008 10.318298 8.919594 9.998982 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267974 0.000000 34 H 9.980527 2.630749 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764267 0.000000 36 H 10.041472 2.503810 4.731817 4.557648 1.775864 37 H 9.103415 2.482273 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606308 3.473611 3.496213 39 H 10.595424 4.318952 4.553418 4.596997 3.563785 40 H 13.978767 4.505826 6.160821 4.659400 6.478495 41 H 13.079235 5.806011 6.626755 6.133296 5.586617 42 H 11.785400 4.949925 3.596218 2.559446 6.876955 43 H 6.654414 5.163443 4.723881 5.440619 5.937712 44 H 10.963269 7.016766 4.777947 5.204109 7.174550 45 H 4.590585 6.866900 5.949459 7.118353 6.728808 46 H 4.607328 5.585624 4.433200 5.980630 3.873799 47 H 2.679967 8.980221 7.720840 9.143731 8.229187 48 H 2.681645 8.063457 6.643632 8.310681 6.133710 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005563 4.832712 0.000000 39 H 3.172476 4.719843 2.450006 0.000000 40 H 4.984415 6.176386 6.089275 4.956722 0.000000 41 H 4.539059 6.305999 4.811034 2.502579 4.303052 42 H 6.468379 7.227572 4.536044 5.386549 4.713445 43 H 6.827084 5.587032 6.720665 8.402526 9.378246 44 H 7.336752 8.394897 3.707291 4.751696 7.212185 45 H 8.028042 6.750571 7.502099 9.377105 11.220046 46 H 5.572190 4.981666 4.349485 6.058841 9.512667 47 H 9.767861 8.559992 8.846215 10.815678 13.321215 48 H 7.891011 7.263054 6.410701 8.124088 11.940121 41 42 43 44 45 41 H 0.000000 42 H 6.272735 0.000000 43 H 10.532960 7.671660 0.000000 44 H 5.915874 4.171001 9.359890 0.000000 45 H 11.718484 9.246789 2.268848 10.115351 0.000000 46 H 8.534114 7.940696 4.799774 7.370507 4.300817 47 H 13.268956 11.108301 4.719276 11.245571 2.455905 48 H 10.578124 10.068765 6.354241 8.872830 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693487 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1862265240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000000923 -0.000000869 2 9 0.000000222 -0.000001226 -0.000000216 3 9 0.000000027 0.000000030 -0.000000095 4 8 -0.000000023 0.000000602 0.000000352 5 7 0.000000018 -0.000000468 0.000001205 6 7 0.000000123 0.000000192 -0.000000542 7 7 -0.000000505 -0.000000089 0.000001484 8 7 -0.000000330 -0.000000787 0.000002135 9 7 -0.000000207 0.000001620 0.000000058 10 6 -0.000000081 -0.000000027 -0.000000063 11 6 0.000000221 -0.000000272 -0.000000759 12 6 0.000000015 -0.000000645 0.000000593 13 6 0.000000024 -0.000000059 0.000000093 14 6 0.000000114 0.000000486 -0.000001129 15 6 0.000000154 -0.000000697 -0.000000612 16 6 0.000000110 -0.000000571 -0.000000325 17 6 -0.000000073 0.000000535 0.000000126 18 6 0.000000160 -0.000000229 -0.000000608 19 6 0.000000052 -0.000000613 -0.000000234 20 6 -0.000000090 0.000000584 0.000000075 21 6 -0.000000306 -0.000000989 0.000001546 22 6 0.000000294 -0.000001111 -0.000000881 23 6 -0.000000002 -0.000000012 -0.000000006 24 6 0.000000031 0.000000128 -0.000000505 25 6 -0.000000205 0.000000085 0.000002067 26 6 0.000000091 -0.000000172 -0.000000578 27 6 -0.000000033 0.000000792 -0.000000177 28 6 0.000000079 0.000000257 -0.000000501 29 6 -0.000000170 0.000001172 -0.000000110 30 6 -0.000000070 0.000000872 -0.000000131 31 6 -0.000000093 0.000001312 -0.000000081 32 1 0.000000235 -0.000000651 -0.000000865 33 1 -0.000000042 -0.000000616 0.000000546 34 1 0.000000083 -0.000001118 0.000000367 35 1 0.000000091 0.000000824 -0.000001030 36 1 0.000000162 0.000000497 -0.000001217 37 1 0.000000309 0.000000245 -0.000001676 38 1 -0.000000213 0.000000524 0.000000722 39 1 -0.000000196 0.000000986 0.000000212 40 1 0.000000192 -0.000001046 -0.000000314 41 1 -0.000000141 0.000001051 0.000000186 42 1 -0.000000082 -0.000001484 0.000001428 43 1 0.000000307 -0.000001322 -0.000000834 44 1 -0.000000521 0.000000322 0.000002474 45 1 0.000000223 -0.000000691 -0.000000723 46 1 -0.000000087 0.000001000 -0.000000174 47 1 0.000000091 0.000000008 -0.000000491 48 1 -0.000000208 0.000001694 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000698 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 0.000000043 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 1.59D-11 DEPred=-2.06D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.71D-04 DXMaxT set to 1.36D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00104 0.00240 0.00311 0.00477 0.00614 Eigenvalues --- 0.00663 0.00957 0.01262 0.01313 0.01456 Eigenvalues --- 0.01744 0.01834 0.01893 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02167 0.02191 Eigenvalues --- 0.02198 0.02226 0.02234 0.02245 0.02371 Eigenvalues --- 0.02427 0.02450 0.02756 0.02939 0.03793 Eigenvalues --- 0.04745 0.04876 0.05190 0.05522 0.05593 Eigenvalues --- 0.05627 0.05806 0.05991 0.06421 0.07171 Eigenvalues --- 0.07915 0.08137 0.08327 0.09413 0.12553 Eigenvalues --- 0.14655 0.14981 0.15348 0.15975 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16023 0.16093 0.16134 0.16273 0.17298 Eigenvalues --- 0.18129 0.18693 0.19924 0.20762 0.21950 Eigenvalues --- 0.22414 0.22686 0.22958 0.23898 0.24036 Eigenvalues --- 0.24142 0.24415 0.24746 0.24987 0.25001 Eigenvalues --- 0.25159 0.25555 0.25764 0.25923 0.26435 Eigenvalues --- 0.26628 0.27614 0.28571 0.29141 0.30469 Eigenvalues --- 0.31198 0.31734 0.32732 0.34250 0.34440 Eigenvalues --- 0.34538 0.34639 0.34667 0.34826 0.35127 Eigenvalues --- 0.35226 0.35423 0.35443 0.35506 0.35536 Eigenvalues --- 0.35626 0.35679 0.35682 0.35928 0.36083 Eigenvalues --- 0.36220 0.40784 0.41142 0.41380 0.41879 Eigenvalues --- 0.42492 0.42712 0.43955 0.44175 0.45185 Eigenvalues --- 0.45560 0.46116 0.46506 0.46930 0.47116 Eigenvalues --- 0.47337 0.48003 0.48915 0.49327 0.50617 Eigenvalues --- 0.51508 0.53037 0.53478 0.54790 0.59440 Eigenvalues --- 0.62095 0.63602 1.25510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.53098307D-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: 0.44679 0.55321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34178 -0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 -0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45383 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 0.00000 2.19975 R16 2.97171 -0.00000 -0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 -0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 -0.00000 2.06612 R29 2.62218 0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62453 0.00000 -0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04244 0.00000 -0.00000 0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 -0.00000 -0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 -0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 -0.00000 0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 -0.00000 0.00000 -0.00000 2.27689 A6 1.96429 0.00000 -0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 -0.00000 0.00000 0.00000 1.79178 A8 1.79213 0.00000 -0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 -0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 -0.00000 0.00000 -0.00000 1.85241 A18 1.91753 0.00000 -0.00000 0.00000 0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 -0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 -0.00000 -0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 0.00000 1.93245 A32 1.91885 -0.00000 -0.00000 0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 0.00000 1.90002 A34 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 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0.00000 1.93040 A55 2.14377 -0.00000 -0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 -0.00000 0.00000 -0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 0.00000 2.10507 A59 2.25057 0.00000 -0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 A61 2.08531 0.00000 0.00000 -0.00000 0.00000 2.08532 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 -0.00000 0.00000 -0.00000 2.12622 A64 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A65 2.06983 -0.00000 0.00000 -0.00000 0.00000 2.06983 A66 2.00457 -0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15574 0.00000 0.00000 -0.00000 0.00000 2.15574 A69 2.11122 0.00000 -0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 -0.00000 0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11020 0.00000 -0.00000 0.00000 -0.00000 2.11020 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.986961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797297 2.573578 2 9 0 -3.572544 -1.098422 1.758829 3 9 0 -7.054924 -1.117124 -1.393183 4 8 0 -0.881713 0.252792 -1.295746 5 7 0 -2.101985 2.062033 0.695737 6 7 0 1.546507 -1.029317 0.246038 7 7 0 -1.784168 2.764212 -0.427575 8 7 0 -3.431846 3.813251 0.716051 9 7 0 8.648442 1.035963 -1.643977 10 6 0 -1.568322 -0.225332 -0.156087 11 6 0 -0.895455 -1.586229 0.253982 12 6 0 -1.422382 0.808342 0.997005 13 6 0 -3.056918 -0.468014 -0.479524 14 6 0 -0.814777 -2.554201 -0.940793 15 6 0 0.474840 -1.414757 0.869821 16 6 0 -3.985583 -0.889116 0.476962 17 6 0 -3.549150 -0.279329 -1.777022 18 6 0 2.658877 -1.000629 1.069807 19 6 0 -5.327528 -1.114227 0.205046 20 6 0 -4.888525 -0.492204 -2.102426 21 6 0 -3.085893 2.704589 1.356706 22 6 0 2.416886 -1.384968 2.367395 23 6 0 -5.756565 -0.906211 -1.100437 24 6 0 3.952181 -0.572673 0.505850 25 6 0 -2.612483 3.799584 -0.367547 26 6 0 5.139506 -0.612948 1.259007 27 6 0 4.011826 -0.108637 -0.820277 28 6 0 6.346330 -0.200616 0.711970 29 6 0 5.214503 0.305572 -1.377637 30 6 0 6.393539 0.263671 -0.614561 31 6 0 7.637190 0.689625 -1.183060 32 1 0 -1.540539 -2.025548 1.019924 33 1 0 -0.360867 1.019661 1.141211 34 1 0 -1.843047 0.425630 1.926033 35 1 0 -0.159451 -2.148564 -1.712271 36 1 0 -1.805396 -2.721169 -1.370687 37 1 0 -0.415389 -3.517962 -0.613606 38 1 0 -1.053939 1.213274 -1.363784 39 1 0 -2.850310 0.035668 -2.542273 40 1 0 -6.007809 -1.438522 0.982788 41 1 0 -5.257989 -0.342878 -3.110327 42 1 0 -3.505708 2.338470 2.282921 43 1 0 3.105257 -1.444872 3.197203 44 1 0 -2.617581 4.566501 -1.129462 45 1 0 5.127182 -0.974756 2.281499 46 1 0 3.099472 -0.077160 -1.403571 47 1 0 7.255300 -0.237317 1.302330 48 1 0 5.248272 0.662977 -2.401081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674504 4.289147 6.324136 0.000000 5 N 5.155475 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756675 3.149151 4.803141 7 N 6.021459 4.785247 6.616497 2.806310 1.362311 8 N 7.242393 5.023118 6.471797 4.819479 2.199025 9 N 9.387919 12.864182 15.852267 9.568619 11.049830 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109554 6.393142 2.404962 3.867904 12 C 3.743362 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922452 4.124625 6.419446 2.830138 5.064065 15 C 1.768391 4.155926 7.868108 3.051334 4.331098 16 C 5.261827 1.362936 3.601428 3.752394 3.507860 17 C 6.304871 3.629560 3.624870 2.762245 3.700108 18 C 2.554118 6.270161 10.021867 4.438770 5.673238 19 C 6.562380 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154551 4.703046 21 C 6.041078 3.855052 6.157969 4.231456 1.348271 22 C 1.725343 6.027083 10.194551 5.194383 5.924226 23 C 7.528840 3.603095 1.347561 5.014540 5.039113 24 C 4.000227 7.646427 11.182983 5.224335 6.605351 25 C 7.163123 5.425279 6.705313 4.054239 2.100063 26 C 4.728746 8.739869 12.489693 6.597829 7.740284 27 C 4.998147 8.071811 11.127364 4.929851 6.662491 28 C 6.106233 10.014292 13.596517 7.515392 8.746078 29 C 6.318845 9.435084 12.351645 6.096995 7.804808 30 C 6.798024 10.334945 13.541566 7.307080 8.782079 31 C 8.226278 11.726464 14.804280 8.530840 10.013237 32 H 2.780666 2.352570 6.087426 3.314696 4.138675 33 H 3.351189 3.896486 7.469900 2.607322 2.077614 34 H 3.479482 2.311245 6.368748 3.366586 2.063611 35 H 4.396224 4.980014 6.979487 2.541981 5.225042 36 H 4.791939 3.943348 5.489172 3.115004 5.218917 37 H 3.806172 4.631442 7.103182 3.860228 5.974557 38 H 5.275983 4.630122 6.437658 0.978171 2.461791 39 H 6.521097 4.506358 4.508671 2.340159 3.892409 40 H 6.955939 2.578454 2.616292 5.859106 5.252785 41 H 8.400560 5.207711 2.603271 4.774863 5.498188 42 H 5.944450 3.477265 6.168615 4.903291 2.136822 43 H 2.457689 6.839735 11.153849 6.242162 6.758039 44 H 8.098137 6.430049 7.215480 4.652846 3.141584 45 H 4.459172 8.716289 12.725064 7.100026 7.999849 46 H 4.927123 7.453828 10.207517 3.996290 6.003199 47 H 6.805362 10.871619 14.588432 8.555769 9.654727 48 H 7.141162 9.910306 12.472098 6.242334 8.097772 6 7 8 9 10 6 N 0.000000 7 N 5.092938 0.000000 8 N 6.960990 2.263451 0.000000 9 N 7.633808 10.644521 12.618099 0.000000 10 C 3.241952 3.009595 4.532494 10.401295 0.000000 11 C 2.504674 4.492290 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625792 10.413841 1.555442 13 C 4.693935 3.474172 4.460852 11.858893 1.542539 14 C 3.051147 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924443 6.528240 8.895671 2.577156 16 C 5.538682 4.360186 4.740891 12.954648 2.585443 17 C 5.533621 3.768197 4.793578 12.269023 2.560083 18 C 1.384480 6.013055 7.771454 6.883838 4.469128 19 C 6.874681 5.291304 5.304223 14.260783 3.879714 20 C 6.871201 4.800666 5.348146 13.630662 3.857876 21 C 6.052666 2.209457 1.326369 12.226325 3.629876 22 C 2.320389 6.532719 7.997256 7.796428 4.857428 23 C 7.427180 5.450200 5.565723 14.545504 4.347042 24 C 2.462376 6.701626 8.590948 5.409652 5.570885 25 C 6.402497 1.327292 1.358576 11.665132 4.163524 26 C 3.756210 7.885876 9.661994 4.843434 6.866418 27 C 2.839451 6.480820 8.552764 4.846318 5.620749 28 C 4.893071 8.728905 10.569952 3.518427 7.962151 29 C 4.227582 7.478565 9.562777 3.520844 6.912362 30 C 5.089811 8.553512 10.531298 2.596289 7.990028 31 C 6.487951 9.676604 11.657068 1.164055 9.307699 32 H 3.334850 5.009631 6.144995 10.967431 2.150477 33 H 2.939000 2.744145 4.173227 9.430014 2.165857 34 H 4.053188 3.318419 3.932469 11.099046 2.198739 35 H 2.828070 5.331559 7.221397 9.366155 2.847007 36 H 4.087960 5.565906 7.049714 11.111861 2.785796 37 H 3.283500 6.432253 8.038265 10.195731 3.518522 38 H 3.792501 1.953236 4.091459 9.708045 1.947488 39 H 5.314213 3.612970 5.022450 11.577081 2.721304 40 H 7.601180 6.123009 5.855584 15.093994 4.741088 41 H 7.618237 5.377601 5.937119 14.051341 4.728107 42 H 6.404355 3.239096 2.153025 12.839019 4.034267 43 H 3.363297 7.400127 8.748582 7.766496 5.879981 44 H 7.109487 2.106055 2.153214 11.817474 5.001006 45 H 4.119140 8.311782 9.931395 5.643724 7.164721 46 H 2.457542 5.733751 7.892162 5.664618 4.833888 47 H 5.859466 9.680586 11.444035 3.498973 8.943345 48 H 4.855323 7.600337 9.746035 3.503353 7.231531 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097119 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175622 3.117981 1.398075 3.851824 4.508438 17 C 3.588183 3.660791 1.400498 3.653918 4.948482 18 C 3.693477 4.464790 5.945958 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873540 5.848053 20 C 4.763838 4.828254 2.447280 4.711332 6.200891 21 C 4.942179 2.548020 3.665786 6.171818 5.466708 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211778 6.555223 24 C 4.958862 5.570849 7.078799 5.361261 3.596314 25 C 5.686955 3.496551 4.292138 6.628042 6.184820 26 C 6.195007 6.719158 8.380028 6.637851 4.749049 27 C 5.236289 5.802929 7.086072 5.412154 4.131906 28 C 7.387363 7.839141 9.482207 7.717023 5.997787 29 C 6.600961 7.066820 8.355923 6.687403 5.520417 30 C 7.570068 7.998902 9.479702 7.746396 6.328626 31 C 8.947102 9.318939 10.779566 9.056316 7.742222 32 H 1.093527 2.836444 2.640770 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160922 2.588137 34 H 2.782313 1.089276 2.838801 4.260919 3.142486 35 H 2.173493 4.204576 3.569206 1.090492 2.758260 36 H 2.180741 4.267330 2.727121 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723332 38 H 3.237206 2.423437 2.760538 3.798683 3.772627 39 H 3.777704 3.893904 2.133381 3.662725 4.980235 40 H 5.166153 5.106343 3.433366 5.649114 6.483678 41 H 5.647671 5.736494 3.432418 5.416545 7.060866 42 H 5.131596 2.887061 3.963442 6.447610 5.650516 43 H 4.968726 5.515194 7.241891 5.806917 3.512365 44 H 6.537256 4.480415 5.095269 7.347795 7.023934 45 H 6.384112 6.908411 8.652140 6.941519 4.881671 46 H 4.580853 5.195579 6.237610 4.655239 3.721044 47 H 8.327869 8.745787 10.467573 8.690552 6.895510 48 H 7.060713 7.487706 8.599285 7.017353 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867627 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202733 2.429828 0.000000 21 C 3.807638 4.351853 6.842027 4.575435 5.043269 22 C 6.694118 7.347940 1.374776 8.045185 8.610770 23 C 2.371678 2.392369 8.691290 1.389830 1.388840 24 C 7.944122 7.846497 1.474391 9.300363 9.217790 25 C 4.958075 4.416049 7.272913 5.643126 5.158450 26 C 9.162702 9.209859 2.517859 10.531900 10.577108 27 C 8.139443 7.623179 2.489687 9.449129 9.000405 28 C 10.357495 10.204009 3.790169 11.720522 11.585673 29 C 9.460888 8.792225 3.771919 10.754308 10.160361 30 C 10.499834 10.025129 4.287570 11.830206 11.404826 31 C 11.846390 11.243925 5.719788 13.163002 12.614892 32 H 2.750368 3.860920 4.322967 3.979424 4.827963 33 H 4.150088 4.513160 3.633940 5.486129 5.771188 34 H 2.901521 4.137678 4.799443 4.180259 5.132820 35 H 4.584565 3.871471 4.123189 5.608474 5.025922 36 H 3.394619 3.027931 5.370847 4.179786 3.874198 37 H 4.565792 4.654325 4.315316 5.529670 5.601852 38 H 4.050053 2.936785 4.960719 5.112930 4.261255 39 H 3.355571 1.083148 6.668746 3.873839 2.150915 40 H 2.155714 3.873666 8.678178 1.082974 3.415679 41 H 3.845262 2.168380 8.976799 3.404631 1.083820 42 H 3.729489 4.830932 7.115007 4.422411 5.399645 43 H 7.615024 8.389430 2.218653 8.954004 9.638164 44 H 5.849426 4.976869 7.979394 6.433925 5.629772 45 H 9.290111 9.603850 2.749799 10.659834 10.943767 46 H 7.375208 6.662170 2.676662 8.641614 8.029244 47 H 11.289975 11.234781 4.665171 12.660986 12.614667 48 H 9.795724 8.869724 4.638924 11.036208 10.206776 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119367 8.891590 0.000000 24 C 7.810178 2.546036 9.846377 0.000000 25 C 2.096707 7.723603 5.706740 7.935633 0.000000 26 C 8.869768 3.039275 11.152459 1.406630 9.066943 27 C 7.939213 3.786041 9.804901 1.406236 7.704585 28 C 9.890538 4.425342 12.258171 2.431638 9.870527 29 C 9.062477 4.970900 11.041267 2.431521 8.630765 30 C 9.985169 5.236777 12.215962 2.813365 9.678436 31 C 11.202455 6.645392 13.488743 4.245598 10.742099 32 H 4.987558 4.229331 4.850125 5.704830 6.083280 33 H 3.211104 3.873201 6.152034 4.641292 3.882537 34 H 2.657527 4.649742 5.123372 6.049645 4.151639 35 H 6.444826 4.885107 5.765888 4.930417 6.573136 36 H 6.206222 5.795374 4.356471 6.425505 6.646645 37 H 7.052224 4.632258 5.965435 5.385497 7.644230 38 H 3.708628 5.720069 5.164906 5.634393 3.179708 39 H 4.730822 7.339373 3.378217 7.478971 4.353511 40 H 5.083579 8.537886 2.164787 10.008924 6.386658 41 H 5.827473 9.486575 2.146062 9.897311 5.628635 42 H 1.080815 6.996303 5.200137 8.200783 3.155580 43 H 7.676965 1.079826 9.863658 2.953200 8.538402 44 H 3.141188 8.543644 6.309092 8.499831 1.081065 45 H 9.046956 2.742509 11.397286 2.166847 9.471756 46 H 7.322294 4.049255 8.899922 2.149077 6.980610 47 H 10.751653 5.085441 13.248748 3.414299 10.791580 48 H 9.367360 5.911784 11.191981 3.414225 8.704311 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738762 4.923508 6.830799 6.159486 7.019704 34 H 7.090812 6.489006 8.302532 7.793437 8.621032 35 H 6.266223 4.728267 7.210869 5.917275 7.068630 36 H 7.719557 6.400653 8.783012 7.644619 8.758056 37 H 6.542373 5.591641 7.647404 6.848273 7.788598 38 H 6.969425 5.263538 7.814847 6.333836 7.545065 39 H 8.871729 7.076369 9.758284 8.152940 9.445464 40 H 11.181257 10.267070 12.418958 11.599731 12.619129 41 H 11.281485 9.551370 12.218446 10.634650 11.931255 42 H 9.192333 8.493026 10.294538 9.673388 10.521182 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628285 8.117977 10.318332 8.919565 9.998987 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335470 3.267971 0.000000 34 H 9.980533 2.630745 1.779236 0.000000 35 H 8.314024 3.063891 4.268557 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557645 1.775864 37 H 9.103411 2.482274 4.865427 4.903050 1.774210 38 H 8.708766 4.050779 2.606307 3.473611 3.496214 39 H 10.595413 4.318953 4.553419 4.597000 3.563775 40 H 13.978766 4.505827 6.160822 4.659401 6.478487 41 H 13.079222 5.806013 6.626756 6.133299 5.586605 42 H 11.785410 4.949920 3.596218 2.559446 6.876952 43 H 6.654411 5.163444 4.723880 5.440622 5.937713 44 H 10.963273 7.016764 4.777948 5.204110 7.174550 45 H 4.590585 6.866894 5.949507 7.118394 6.728782 46 H 4.607327 5.585629 4.433156 5.980599 3.873835 47 H 2.679967 8.980218 7.720877 9.143764 8.229169 48 H 2.681645 8.063460 6.643605 8.310659 6.133734 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005569 4.832713 0.000000 39 H 3.172476 4.719840 2.450008 0.000000 40 H 4.984406 6.176383 6.089274 4.956722 0.000000 41 H 4.539054 6.305993 4.811034 2.502579 4.303052 42 H 6.468374 7.227568 4.536044 5.386552 4.713442 43 H 6.827084 5.587031 6.720659 8.402521 9.378254 44 H 7.336754 8.394897 3.707291 4.751699 7.212180 45 H 8.028017 6.750527 7.502121 9.377105 11.220060 46 H 5.572217 4.981708 4.349440 6.058818 9.512654 47 H 9.767843 8.559960 8.846233 10.815676 13.321226 48 H 7.891032 7.263083 6.410669 8.124067 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671665 0.000000 44 H 5.915875 4.171001 9.359888 0.000000 45 H 11.718482 9.246851 2.268855 10.115410 0.000000 46 H 8.534095 7.940648 4.799769 7.370442 4.300816 47 H 13.268952 11.108354 4.719278 11.245624 2.455906 48 H 10.578104 10.068729 6.354236 8.872775 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693487 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1866278612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000001825 -0.000001005 2 9 0.000000169 -0.000001189 -0.000000276 3 9 -0.000000009 0.000000045 -0.000000107 4 8 -0.000000143 0.000000458 0.000000211 5 7 -0.000000324 -0.000000330 0.000000913 6 7 0.000000248 -0.000000444 -0.000000521 7 7 -0.000000024 0.000000326 0.000001618 8 7 -0.000000316 -0.000000677 0.000002270 9 7 -0.000000332 0.000001582 0.000000116 10 6 -0.000000020 -0.000000109 0.000000011 11 6 0.000000136 -0.000000211 -0.000000819 12 6 -0.000000050 -0.000000672 0.000000471 13 6 0.000000080 -0.000000053 0.000000036 14 6 0.000000181 0.000000389 -0.000001120 15 6 0.000000103 0.000000293 -0.000000594 16 6 0.000000132 -0.000000659 -0.000000109 17 6 -0.000000085 0.000000597 0.000000071 18 6 0.000000119 -0.000000361 -0.000000669 19 6 -0.000000019 -0.000000586 -0.000000328 20 6 -0.000000163 0.000000556 0.000000085 21 6 -0.000000223 -0.000000830 0.000001718 22 6 0.000000246 -0.000000500 -0.000000725 23 6 0.000000113 -0.000000025 0.000000055 24 6 0.000000146 0.000000016 -0.000000373 25 6 -0.000000392 -0.000000544 0.000001988 26 6 -0.000000010 -0.000000135 -0.000000632 27 6 -0.000000154 0.000000710 -0.000000114 28 6 -0.000000064 0.000000180 -0.000000303 29 6 -0.000000217 0.000001181 -0.000000186 30 6 -0.000000117 0.000000856 -0.000000105 31 6 0.000000305 0.000001442 -0.000000276 32 1 0.000000231 -0.000000705 -0.000000844 33 1 -0.000000033 -0.000000577 0.000000561 34 1 0.000000021 -0.000001113 0.000000405 35 1 0.000000100 0.000000844 -0.000001006 36 1 0.000000163 0.000000499 -0.000001212 37 1 0.000000298 0.000000235 -0.000001694 38 1 -0.000000239 0.000000641 0.000000700 39 1 -0.000000136 0.000001015 0.000000209 40 1 0.000000216 -0.000001046 -0.000000313 41 1 -0.000000140 0.000001055 0.000000190 42 1 -0.000000116 -0.000001456 0.000001470 43 1 0.000000292 -0.000001260 -0.000000846 44 1 -0.000000520 0.000000310 0.000002492 45 1 0.000000220 -0.000000631 -0.000000743 46 1 -0.000000090 0.000000968 -0.000000198 47 1 0.000000141 0.000000050 -0.000000482 48 1 -0.000000186 0.000001688 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000000706 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 0.000000076 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 1.91D-11 DEPred=-1.99D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 9.97D-05 DXMaxT set to 6.79D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00102 0.00240 0.00322 0.00479 0.00575 Eigenvalues --- 0.00693 0.00956 0.01249 0.01324 0.01459 Eigenvalues --- 0.01744 0.01802 0.01894 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02102 0.02121 0.02129 Eigenvalues --- 0.02130 0.02143 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02247 0.02371 Eigenvalues --- 0.02443 0.02462 0.02734 0.02937 0.03794 Eigenvalues --- 0.04746 0.04872 0.05191 0.05522 0.05595 Eigenvalues --- 0.05626 0.05799 0.05971 0.06427 0.07157 Eigenvalues --- 0.07931 0.08141 0.08308 0.09411 0.12529 Eigenvalues --- 0.14692 0.14933 0.15330 0.15975 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16093 0.16135 0.16262 0.17291 Eigenvalues --- 0.18125 0.18672 0.19860 0.20595 0.21954 Eigenvalues --- 0.22413 0.22671 0.22960 0.23884 0.24053 Eigenvalues --- 0.24208 0.24399 0.24721 0.24972 0.25000 Eigenvalues --- 0.25172 0.25554 0.25766 0.25908 0.26466 Eigenvalues --- 0.26638 0.27633 0.28547 0.29189 0.30518 Eigenvalues --- 0.31255 0.31731 0.32635 0.34218 0.34434 Eigenvalues --- 0.34539 0.34639 0.34665 0.34819 0.35127 Eigenvalues --- 0.35229 0.35429 0.35449 0.35491 0.35534 Eigenvalues --- 0.35624 0.35678 0.35687 0.35936 0.36083 Eigenvalues --- 0.36169 0.40872 0.41195 0.41317 0.41892 Eigenvalues --- 0.42543 0.42793 0.43918 0.44140 0.45209 Eigenvalues --- 0.45552 0.46109 0.46438 0.46908 0.47116 Eigenvalues --- 0.47290 0.47990 0.48790 0.49341 0.50566 Eigenvalues --- 0.51480 0.53028 0.53443 0.54771 0.59441 Eigenvalues --- 0.62201 0.63602 1.25560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.19019590D-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: 0.59509 0.40491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 -0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 -0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R50 2.04956 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.869068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797308 2.573570 2 9 0 -3.572540 -1.098424 1.758830 3 9 0 -7.054927 -1.117121 -1.393175 4 8 0 -0.881717 0.252794 -1.295750 5 7 0 -2.101985 2.062033 0.695738 6 7 0 1.546508 -1.029320 0.246034 7 7 0 -1.784170 2.764214 -0.427572 8 7 0 -3.431848 3.813250 0.716059 9 7 0 8.648446 1.035960 -1.643972 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586229 0.253975 12 6 0 -1.422380 0.808341 0.997003 13 6 0 -3.056920 -0.468013 -0.479525 14 6 0 -0.814775 -2.554197 -0.940803 15 6 0 0.474841 -1.414758 0.869816 16 6 0 -3.985582 -0.889117 0.476964 17 6 0 -3.549154 -0.279326 -1.777021 18 6 0 2.658877 -1.000631 1.069805 19 6 0 -5.327528 -1.114227 0.205050 20 6 0 -4.888530 -0.492200 -2.102422 21 6 0 -3.085891 2.704587 1.356712 22 6 0 2.416885 -1.384969 2.367393 23 6 0 -5.756568 -0.906209 -1.100432 24 6 0 3.952182 -0.572675 0.505850 25 6 0 -2.612488 3.799584 -0.367542 26 6 0 5.139502 -0.612928 1.259016 27 6 0 4.011833 -0.108659 -0.820283 28 6 0 6.346327 -0.200597 0.711980 29 6 0 5.214510 0.305549 -1.377643 30 6 0 6.393542 0.263669 -0.614558 31 6 0 7.637194 0.689622 -1.183056 32 1 0 -1.540539 -2.025551 1.019915 33 1 0 -0.360865 1.019661 1.141206 34 1 0 -1.843043 0.425629 1.926032 35 1 0 -0.159448 -2.148557 -1.712279 36 1 0 -1.805393 -2.721164 -1.370699 37 1 0 -0.415386 -3.517959 -0.613618 38 1 0 -1.053945 1.213277 -1.363787 39 1 0 -2.850316 0.035673 -2.542273 40 1 0 -6.007808 -1.438523 0.982793 41 1 0 -5.257996 -0.342872 -3.110322 42 1 0 -3.505703 2.338467 2.282928 43 1 0 3.105254 -1.444874 3.197202 44 1 0 -2.617589 4.566502 -1.129456 45 1 0 5.127173 -0.974717 2.281514 46 1 0 3.099483 -0.077197 -1.403584 47 1 0 7.255293 -0.237282 1.302347 48 1 0 5.248283 0.662938 -2.401092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155480 3.644336 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756678 3.149158 4.803144 7 N 6.021465 4.785248 6.616497 2.806312 1.362311 8 N 7.242397 5.023117 6.471795 4.819480 2.199025 9 N 9.387920 12.864182 15.852274 9.568627 11.049834 10 C 3.913644 2.906218 5.694603 1.413809 2.498488 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743367 2.973100 6.414510 2.420262 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948606 14 C 3.922450 4.124629 6.419450 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051337 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438776 5.673239 19 C 6.562377 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855051 6.157969 4.231457 1.348271 22 C 1.725343 6.027078 10.194549 5.194387 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182986 5.224341 6.605352 25 C 7.163129 5.425277 6.705310 4.054239 2.100062 26 C 4.728746 8.739863 12.489693 6.597832 7.740273 27 C 4.998147 8.071814 11.127371 4.929863 6.662506 28 C 6.106232 10.014286 13.596519 7.515396 8.746070 29 C 6.318846 9.435087 12.351653 6.097006 7.804822 30 C 6.798025 10.334944 13.541571 7.307088 8.782082 31 C 8.226279 11.726463 14.804287 8.530848 10.013240 32 H 2.780666 2.352571 6.087424 3.314696 4.138678 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979493 2.541979 5.225042 36 H 4.791937 3.943354 5.489177 3.115000 5.218918 37 H 3.806168 4.631445 7.103185 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508672 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400560 5.207711 2.603271 4.774862 5.498188 42 H 5.944452 3.477265 6.168616 4.903292 2.136823 43 H 2.457689 6.839728 11.153845 6.242166 6.758036 44 H 8.098144 6.430047 7.215476 4.652846 3.141583 45 H 4.459171 8.716279 12.725062 7.100026 7.999829 46 H 4.927123 7.453835 10.207526 3.996307 6.003226 47 H 6.805362 10.871611 14.588433 8.555771 9.654712 48 H 7.141163 9.910312 12.472109 6.242348 8.097794 6 7 8 9 10 6 N 0.000000 7 N 5.092943 0.000000 8 N 6.960994 2.263451 0.000000 9 N 7.633808 10.644528 12.618106 0.000000 10 C 3.241955 3.009597 4.532494 10.401298 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571450 2.446578 3.625791 10.413842 1.555442 13 C 4.693938 3.474174 4.460852 11.858898 1.542539 14 C 3.051145 5.430344 7.080865 10.145749 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538683 4.360187 4.740890 12.954651 2.585443 17 C 5.533626 3.768198 4.793577 12.269032 2.560083 18 C 1.384480 6.013058 7.771455 6.883838 4.469130 19 C 6.874683 5.291305 5.304221 14.260787 3.879715 20 C 6.871205 4.800667 5.348145 13.630671 3.857876 21 C 6.052668 2.209458 1.326369 12.226328 3.629876 22 C 2.320389 6.532719 7.997253 7.796429 4.857428 23 C 7.427183 5.450201 5.565721 14.545511 4.347042 24 C 2.462376 6.701630 8.590949 5.409652 5.570887 25 C 6.402502 1.327292 1.358576 11.665142 4.163523 26 C 3.756211 7.885868 9.661982 4.843435 6.866416 27 C 2.839450 6.480839 8.552783 4.846318 5.620756 28 C 4.893072 8.728899 10.569943 3.518428 7.962151 29 C 4.227581 7.478583 9.562796 3.520845 6.912369 30 C 5.089811 8.553518 10.531303 2.596290 7.990031 31 C 6.487951 9.676611 11.657074 1.164055 9.307703 32 H 3.334850 5.009633 6.144995 10.967432 2.150477 33 H 2.939001 2.744145 4.173227 9.430014 2.165857 34 H 4.053187 3.318419 3.932469 11.099044 2.198739 35 H 2.828068 5.331559 7.221397 9.366153 2.847007 36 H 4.087959 5.565907 7.049715 11.111860 2.785796 37 H 3.283498 6.432254 8.038265 10.195728 3.518522 38 H 3.792508 1.953237 4.091460 9.708055 1.947488 39 H 5.314219 3.612971 5.022449 11.577092 2.721304 40 H 7.601181 6.123009 5.855582 15.093997 4.741088 41 H 7.618242 5.377602 5.937117 14.051352 4.728107 42 H 6.404355 3.239097 2.153025 12.839019 4.034267 43 H 3.363297 7.400127 8.748579 7.766497 5.879980 44 H 7.109493 2.106055 2.153214 11.817487 5.001006 45 H 4.119141 8.311765 9.931371 5.643724 7.164716 46 H 2.457541 5.733784 7.892195 5.664619 4.833900 47 H 5.859467 9.680573 11.444017 3.498973 8.943343 48 H 4.855322 7.600365 9.746065 3.503353 7.231540 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693477 4.464789 5.945960 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763839 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665787 6.171820 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570849 7.078801 5.361260 3.596314 25 C 5.686955 3.496551 4.292137 6.628041 6.184821 26 C 6.195008 6.719149 8.380027 6.637856 4.749050 27 C 5.236288 5.802938 7.086079 5.412146 4.131906 28 C 7.387364 7.839134 9.482207 7.717027 5.997788 29 C 6.600960 7.066828 8.355930 6.687395 5.520416 30 C 7.570069 7.998902 9.479706 7.746395 6.328626 31 C 8.947103 9.318940 10.779571 9.056314 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838801 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968726 5.515191 7.241889 5.806918 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023936 45 H 6.384114 6.908395 8.652137 6.941529 4.881673 46 H 4.580851 5.195598 6.237621 4.655223 3.721043 47 H 8.327871 8.745775 10.467571 8.690559 6.895511 48 H 7.060712 7.487720 8.599295 7.017341 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351854 6.842025 4.575435 5.043269 22 C 6.694115 7.347940 1.374776 8.045182 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846502 1.474391 9.300364 9.217795 25 C 4.958073 4.416048 7.272916 5.643123 5.158448 26 C 9.162699 9.209862 2.517859 10.531897 10.577111 27 C 8.139448 7.623188 2.489687 9.449134 9.000413 28 C 10.357493 10.204013 3.790170 11.720520 11.585677 29 C 9.460893 8.792235 3.771919 10.754313 10.160371 30 C 10.499836 10.025137 4.287570 11.830208 11.404833 31 C 11.846393 11.243933 5.719788 13.163006 12.614900 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132820 35 H 4.584569 3.871476 4.123188 5.608479 5.025928 36 H 3.394625 3.027932 5.370847 4.179792 3.874201 37 H 4.565795 4.654326 4.315316 5.529673 5.601855 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415678 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729490 4.830933 7.115004 4.422412 5.399647 43 H 7.615019 8.389430 2.218653 8.954000 9.638163 44 H 5.849424 4.976866 7.979399 6.433922 5.629769 45 H 9.290105 9.603850 2.749800 10.659829 10.943767 46 H 7.375217 6.662183 2.676662 8.641622 8.029256 47 H 11.289970 11.234783 4.665171 12.660983 12.614669 48 H 9.795732 8.869737 4.638924 11.036217 10.206789 21 22 23 24 25 21 C 0.000000 22 C 6.930114 0.000000 23 C 5.119367 8.891588 0.000000 24 C 7.810178 2.546036 9.846380 0.000000 25 C 2.096707 7.723603 5.706737 7.935638 0.000000 26 C 8.869754 3.039275 11.152459 1.406630 9.066934 27 C 7.939228 3.786041 9.804908 1.406236 7.704606 28 C 9.890527 4.425342 12.258172 2.431638 9.870521 29 C 9.062491 4.970901 11.041275 2.431521 8.630787 30 C 9.985171 5.236778 12.215967 2.813365 9.678444 31 C 11.202458 6.645393 13.488749 4.245599 10.742109 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873199 6.152034 4.641291 3.882537 34 H 2.657526 4.649736 5.123373 6.049641 4.151638 35 H 6.444826 4.885108 5.765894 4.930416 6.573135 36 H 6.206224 5.795375 4.356476 6.425505 6.646644 37 H 7.052225 4.632260 5.965438 5.385495 7.644229 38 H 3.708629 5.720074 5.164905 5.634400 3.179708 39 H 4.730822 7.339376 3.378217 7.478978 4.353509 40 H 5.083579 8.537882 2.164787 10.008924 6.386655 41 H 5.827473 9.486576 2.146062 9.897317 5.628632 42 H 1.080815 6.996296 5.200139 8.200780 3.155580 43 H 7.676959 1.079826 9.863655 2.953200 8.538402 44 H 3.141188 8.543645 6.309088 8.499838 1.081065 45 H 9.046931 2.742508 11.397283 2.166847 9.471737 46 H 7.322322 4.049256 8.899932 2.149077 6.980646 47 H 10.751634 5.085441 13.248748 3.414299 10.791567 48 H 9.367384 5.911784 11.191992 3.414225 8.704344 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738751 4.923518 6.830790 6.159494 7.019704 34 H 7.090800 6.489013 8.302522 7.793443 8.621030 35 H 6.266229 4.728258 7.210874 5.917267 7.068628 36 H 7.719561 6.400645 8.783016 7.644612 8.758054 37 H 6.542381 5.591628 7.647409 6.848261 7.788595 38 H 6.969426 5.263555 7.814850 6.333853 7.545075 39 H 8.871734 7.076381 9.758290 8.152952 9.445473 40 H 11.181253 10.267074 12.418955 11.599736 12.619130 41 H 11.281490 9.551380 12.218452 10.634661 11.931264 42 H 9.192317 8.493038 10.294524 9.673399 10.521181 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628279 8.118001 10.318329 8.919590 9.998998 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335470 3.267975 0.000000 34 H 9.980532 2.630748 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103409 2.482274 4.865427 4.903052 1.774210 38 H 8.708775 4.050779 2.606308 3.473612 3.496212 39 H 10.595423 4.318951 4.553418 4.597000 3.563779 40 H 13.978769 4.505826 6.160822 4.659402 6.478493 41 H 13.079233 5.806010 6.626755 6.133299 5.586610 42 H 11.785409 4.949922 3.596218 2.559446 6.876953 43 H 6.654413 5.163444 4.723879 5.440615 5.937714 44 H 10.963286 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866897 5.949488 7.118374 6.728793 46 H 4.607328 5.585627 4.433177 5.980613 3.873817 47 H 2.679967 8.980219 7.720863 9.143750 8.229176 48 H 2.681645 8.063459 6.643619 8.310670 6.133721 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984413 6.176387 6.089273 4.956722 0.000000 41 H 4.539056 6.305995 4.811032 2.502579 4.303052 42 H 6.468378 7.227570 4.536045 5.386553 4.713442 43 H 6.827085 5.587033 6.720663 8.402523 9.378248 44 H 7.336752 8.394897 3.707292 4.751697 7.212177 45 H 8.028027 6.750544 7.502117 9.377107 11.220053 46 H 5.572203 4.981685 4.349467 6.058833 9.512662 47 H 9.767850 8.559970 8.846232 10.815680 13.321221 48 H 7.891021 7.263065 6.410690 8.124082 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532958 7.671656 0.000000 44 H 5.915871 4.171001 9.359889 0.000000 45 H 11.718484 9.246823 2.268852 10.115392 0.000000 46 H 8.534107 7.940672 4.799771 7.370481 4.300816 47 H 13.268956 11.108332 4.719277 11.245612 2.455906 48 H 10.578117 10.068749 6.354238 8.872813 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1862488334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3319 2890. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000254 -0.000000896 -0.000000863 2 9 0.000000206 -0.000001223 -0.000000254 3 9 -0.000000054 0.000000015 -0.000000123 4 8 -0.000000102 0.000000630 0.000000284 5 7 -0.000000091 -0.000000551 0.000001318 6 7 -0.000000085 0.000000162 -0.000000492 7 7 -0.000000439 -0.000000137 0.000001534 8 7 -0.000000381 -0.000000734 0.000002101 9 7 -0.000000238 0.000001613 0.000000071 10 6 -0.000000070 -0.000000096 0.000000054 11 6 0.000000210 -0.000000237 -0.000000695 12 6 -0.000000021 -0.000000639 0.000000498 13 6 -0.000000032 -0.000000062 0.000000014 14 6 0.000000157 0.000000431 -0.000001160 15 6 0.000000179 -0.000000692 -0.000000794 16 6 0.000000219 -0.000000541 -0.000000280 17 6 -0.000000070 0.000000538 0.000000167 18 6 0.000000274 -0.000000197 -0.000000521 19 6 0.000000016 -0.000000621 -0.000000231 20 6 -0.000000049 0.000000601 0.000000064 21 6 -0.000000112 -0.000001011 0.000001454 22 6 0.000000246 -0.000001200 -0.000000816 23 6 0.000000082 0.000000010 0.000000009 24 6 0.000000042 0.000000151 -0.000000541 25 6 -0.000000305 0.000000133 0.000002116 26 6 0.000000153 -0.000000137 -0.000000578 27 6 0.000000013 0.000000798 -0.000000256 28 6 0.000000057 0.000000269 -0.000000537 29 6 -0.000000075 0.000001147 -0.000000040 30 6 -0.000000093 0.000000902 -0.000000188 31 6 -0.000000159 0.000001283 -0.000000053 32 1 0.000000269 -0.000000657 -0.000000855 33 1 -0.000000037 -0.000000605 0.000000563 34 1 0.000000071 -0.000001123 0.000000358 35 1 0.000000084 0.000000818 -0.000001008 36 1 0.000000169 0.000000505 -0.000001209 37 1 0.000000289 0.000000255 -0.000001687 38 1 -0.000000169 0.000000553 0.000000691 39 1 -0.000000180 0.000000984 0.000000238 40 1 0.000000197 -0.000001054 -0.000000296 41 1 -0.000000159 0.000001048 0.000000187 42 1 -0.000000089 -0.000001452 0.000001403 43 1 0.000000340 -0.000001318 -0.000000850 44 1 -0.000000516 0.000000333 0.000002470 45 1 0.000000218 -0.000000691 -0.000000693 46 1 -0.000000089 0.000001001 -0.000000174 47 1 0.000000085 0.000000009 -0.000000492 48 1 -0.000000215 0.000001686 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002470 RMS 0.000000698 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 0.000000040 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 24 DE= -3.55D-11 DEPred=-1.87D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 4.46D-05 DXMaxT set to 6.79D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00307 0.00477 0.00600 Eigenvalues --- 0.00668 0.00958 0.01242 0.01331 0.01459 Eigenvalues --- 0.01744 0.01833 0.01894 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02245 0.02381 Eigenvalues --- 0.02444 0.02467 0.02790 0.02985 0.03794 Eigenvalues --- 0.04745 0.04881 0.05188 0.05522 0.05593 Eigenvalues --- 0.05626 0.05806 0.05986 0.06427 0.07199 Eigenvalues --- 0.07937 0.08137 0.08306 0.09419 0.12532 Eigenvalues --- 0.14706 0.15039 0.15342 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16093 0.16125 0.16279 0.17295 Eigenvalues --- 0.18100 0.18701 0.19888 0.20702 0.21956 Eigenvalues --- 0.22409 0.22679 0.22975 0.23925 0.24049 Eigenvalues --- 0.24162 0.24397 0.24763 0.24984 0.25000 Eigenvalues --- 0.25165 0.25508 0.25763 0.25895 0.26456 Eigenvalues --- 0.26642 0.27636 0.28541 0.29209 0.30537 Eigenvalues --- 0.31311 0.31753 0.32744 0.34224 0.34434 Eigenvalues --- 0.34539 0.34633 0.34667 0.34828 0.35127 Eigenvalues --- 0.35214 0.35428 0.35449 0.35510 0.35536 Eigenvalues --- 0.35624 0.35675 0.35682 0.35932 0.36087 Eigenvalues --- 0.36175 0.40836 0.41174 0.41284 0.41894 Eigenvalues --- 0.42532 0.42812 0.43901 0.44194 0.45244 Eigenvalues --- 0.45553 0.46116 0.46541 0.46907 0.47125 Eigenvalues --- 0.47308 0.47969 0.48661 0.49298 0.50637 Eigenvalues --- 0.51479 0.53038 0.53483 0.54743 0.59371 Eigenvalues --- 0.62205 0.63692 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.30696930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01813378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 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-0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.060799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797287 2.573584 2 9 0 -3.572545 -1.098414 1.758832 3 9 0 -7.054922 -1.117132 -1.393184 4 8 0 -0.881712 0.252790 -1.295746 5 7 0 -2.101987 2.062036 0.695731 6 7 0 1.546507 -1.029317 0.246041 7 7 0 -1.784172 2.764212 -0.427583 8 7 0 -3.431854 3.813251 0.716039 9 7 0 8.648442 1.035963 -1.643977 10 6 0 -1.568322 -0.225330 -0.156086 11 6 0 -0.895455 -1.586227 0.253987 12 6 0 -1.422383 0.808346 0.997003 13 6 0 -3.056918 -0.468014 -0.479524 14 6 0 -0.814775 -2.554202 -0.940785 15 6 0 0.474841 -1.414753 0.869826 16 6 0 -3.985583 -0.889114 0.476964 17 6 0 -3.549148 -0.279336 -1.777023 18 6 0 2.658877 -1.000627 1.069810 19 6 0 -5.327527 -1.114227 0.205047 20 6 0 -4.888523 -0.492213 -2.102427 21 6 0 -3.085898 2.704591 1.356697 22 6 0 2.416887 -1.384958 2.367400 23 6 0 -5.756563 -0.906217 -1.100437 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612490 3.799581 -0.367559 26 6 0 5.139514 -0.612988 1.258994 27 6 0 4.011820 -0.108601 -0.820263 28 6 0 6.346339 -0.200656 0.711957 29 6 0 5.214496 0.305608 -1.377624 30 6 0 6.393540 0.263671 -0.614561 31 6 0 7.637191 0.689625 -1.183059 32 1 0 -1.540539 -2.025544 1.019930 33 1 0 -0.360867 1.019668 1.141207 34 1 0 -1.843046 0.425638 1.926033 35 1 0 -0.159449 -2.148567 -1.712264 36 1 0 -1.805394 -2.721172 -1.370679 37 1 0 -0.415386 -3.517962 -0.613595 38 1 0 -1.053941 1.213272 -1.363788 39 1 0 -2.850307 0.035659 -2.542274 40 1 0 -6.007809 -1.438519 0.982789 41 1 0 -5.257985 -0.342892 -3.110329 42 1 0 -3.505711 2.338475 2.282914 43 1 0 3.105257 -1.444854 3.197209 44 1 0 -2.617589 4.566496 -1.129477 45 1 0 5.127196 -0.974828 2.281475 46 1 0 3.099461 -0.077095 -1.403547 47 1 0 7.255314 -0.237387 1.302306 48 1 0 5.248260 0.663043 -2.401058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457982 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674503 4.289146 6.324136 0.000000 5 N 5.155476 3.644334 6.245177 2.954390 0.000000 6 N 2.575824 5.338352 8.756674 3.149151 4.803144 7 N 6.021460 4.785245 6.616496 2.806311 1.362311 8 N 7.242394 5.023113 6.471794 4.819479 2.199025 9 N 9.387919 12.864183 15.852266 9.568619 11.049832 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109555 6.393141 2.404962 3.867904 12 C 3.743363 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381913 4.152128 2.432549 2.948605 14 C 3.922452 4.124627 6.419444 2.830138 5.064065 15 C 1.768391 4.155927 7.868107 3.051334 4.331098 16 C 5.261829 1.362936 3.601428 3.752394 3.507859 17 C 6.304871 3.629560 3.624870 2.762245 3.700109 18 C 2.554118 6.270162 10.021866 4.438770 5.673241 19 C 6.562381 2.344027 2.353347 4.887370 4.553408 20 C 7.443753 4.124149 2.363649 4.154551 4.703047 21 C 6.041079 3.855047 6.157968 4.231456 1.348271 22 C 1.725343 6.027085 10.194551 5.194383 5.924227 23 C 7.528840 3.603096 1.347561 5.014540 5.039114 24 C 4.000227 7.646429 11.182983 5.224335 6.605355 25 C 7.163125 5.425274 6.705310 4.054238 2.100063 26 C 4.728746 8.739877 12.489695 6.597836 7.740307 27 C 4.998146 8.071806 11.127360 4.929842 6.662472 28 C 6.106232 10.014298 13.596519 7.515398 8.746099 29 C 6.318844 9.435080 12.351642 6.096987 7.804791 30 C 6.798024 10.334946 13.541565 7.307080 8.782081 31 C 8.226277 11.726465 14.804279 8.530840 10.013239 32 H 2.780667 2.352572 6.087425 3.314696 4.138675 33 H 3.351190 3.896486 7.469901 2.607321 2.077614 34 H 3.479481 2.311245 6.368751 3.366586 2.063611 35 H 4.396223 4.980015 6.979485 2.541980 5.225042 36 H 4.791939 3.943350 5.489170 3.115004 5.218917 37 H 3.806171 4.631444 7.103180 3.860228 5.974557 38 H 5.275984 4.630120 6.437656 0.978171 2.461792 39 H 6.521097 4.506358 4.508671 2.340159 3.892411 40 H 6.955941 2.578455 2.616292 5.859106 5.252784 41 H 8.400559 5.207711 2.603271 4.774863 5.498190 42 H 5.944450 3.477259 6.168615 4.903290 2.136822 43 H 2.457690 6.839736 11.153849 6.242160 6.758037 44 H 8.098139 6.430044 7.215476 4.652846 3.141584 45 H 4.459171 8.716301 12.725068 7.100037 7.999888 46 H 4.927122 7.453817 10.207510 3.996271 6.003158 47 H 6.805362 10.871629 14.588436 8.555779 9.654759 48 H 7.141162 9.910298 12.472093 6.242321 8.097741 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960994 2.263451 0.000000 9 N 7.633808 10.644524 12.618104 0.000000 10 C 3.241953 3.009595 4.532493 10.401295 0.000000 11 C 2.504674 4.492290 5.983408 10.077902 1.572561 12 C 3.571450 2.446578 3.625791 10.413841 1.555442 13 C 4.693935 3.474171 4.460849 11.858893 1.542539 14 C 3.051145 5.430344 7.080863 10.145750 2.570453 15 C 1.298514 4.924444 6.528241 8.895672 2.577156 16 C 5.538683 4.360184 4.740886 12.954648 2.585443 17 C 5.533621 3.768197 4.793577 12.269023 2.560083 18 C 1.384480 6.013059 7.771459 6.883838 4.469129 19 C 6.874681 5.291302 5.304218 14.260783 3.879714 20 C 6.871200 4.800667 5.348145 13.630661 3.857876 21 C 6.052669 2.209457 1.326369 12.226328 3.629875 22 C 2.320389 6.532720 7.997258 7.796427 4.857428 23 C 7.427179 5.450200 5.565720 14.545504 4.347042 24 C 2.462376 6.701631 8.590954 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665137 4.163523 26 C 3.756209 7.885902 9.662025 4.843434 6.866425 27 C 2.839452 6.480800 8.552743 4.846318 5.620742 28 C 4.893071 8.728928 10.569981 3.518427 7.962158 29 C 4.227583 7.478547 9.562758 3.520844 6.912356 30 C 5.089811 8.553515 10.531304 2.596290 7.990028 31 C 6.487951 9.676607 11.657073 1.164055 9.307700 32 H 3.334850 5.009631 6.144993 10.967432 2.150477 33 H 2.939003 2.744145 4.173228 9.430014 2.165857 34 H 4.053189 3.318419 3.932469 11.099045 2.198739 35 H 2.828067 5.331559 7.221395 9.366154 2.847007 36 H 4.087958 5.565906 7.049712 11.111861 2.785797 37 H 3.283497 6.432253 8.038263 10.195730 3.518522 38 H 3.792504 1.953236 4.091459 9.708047 1.947488 39 H 5.314212 3.612972 5.022450 11.577080 2.721304 40 H 7.601180 6.123007 5.855578 15.093994 4.741088 41 H 7.618236 5.377602 5.937118 14.051340 4.728107 42 H 6.404357 3.239096 2.153025 12.839021 4.034265 43 H 3.363297 7.400126 8.748582 7.766494 5.879980 44 H 7.109492 2.106055 2.153214 11.817480 5.001005 45 H 4.119137 8.311824 9.931446 5.643725 7.164733 46 H 2.457546 5.733707 7.892116 5.664618 4.833872 47 H 5.859465 9.680621 11.444078 3.498973 8.943355 48 H 4.855325 7.600303 9.745997 3.503353 7.231520 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097119 0.000000 15 C 1.512075 2.925372 3.897483 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851825 4.508438 17 C 3.588182 3.660792 1.400498 3.653916 4.948481 18 C 3.693477 4.464792 5.945959 4.303760 2.231930 19 C 4.457404 4.424211 2.458027 4.873540 5.848053 20 C 4.763837 4.828255 2.447280 4.711330 6.200890 21 C 4.942179 2.548020 3.665784 6.171817 5.466708 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211776 6.555222 24 C 4.958861 5.570852 7.078799 5.361258 3.596314 25 C 5.686955 3.496551 4.292135 6.628041 6.184821 26 C 6.195005 6.719175 8.380033 6.637839 4.749048 27 C 5.236290 5.802913 7.086066 5.412163 4.131907 28 C 7.387362 7.839156 9.482212 7.717013 5.997787 29 C 6.600962 7.066807 8.355918 6.687411 5.520418 30 C 7.570068 7.998903 9.479702 7.746395 6.328626 31 C 8.947102 9.318939 10.779566 9.056315 7.742222 32 H 1.093527 2.836445 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160922 2.588138 34 H 2.782314 1.089276 2.838803 4.260919 3.142485 35 H 2.173493 4.204576 3.569206 1.090492 2.758260 36 H 2.180741 4.267331 2.727121 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798683 3.772628 39 H 3.777703 3.893905 2.133381 3.662723 4.980234 40 H 5.166153 5.106344 3.433366 5.649114 6.483678 41 H 5.647670 5.736495 3.432418 5.416542 7.060865 42 H 5.131595 2.887061 3.963440 6.447609 5.650516 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095266 7.347794 7.023935 45 H 6.384108 6.908441 8.652149 6.941498 4.881669 46 H 4.580856 5.195547 6.237598 4.655260 3.721046 47 H 8.327867 8.745810 10.467580 8.690537 6.895509 48 H 7.060715 7.487683 8.599276 7.017368 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867627 0.000000 19 C 1.387598 2.790749 8.033890 0.000000 20 C 2.761537 1.394679 8.202732 2.429828 0.000000 21 C 3.807634 4.351853 6.842031 4.575432 5.043268 22 C 6.694119 7.347939 1.374776 8.045186 8.610770 23 C 2.371678 2.392369 8.691290 1.389831 1.388840 24 C 7.944123 7.846497 1.474391 9.300364 9.217790 25 C 4.958071 4.416048 7.272918 5.643121 5.158448 26 C 9.162708 9.209863 2.517859 10.531904 10.577110 27 C 8.139438 7.623173 2.489687 9.449124 9.000400 28 C 10.357500 10.204012 3.790169 11.720526 11.585675 29 C 9.460884 8.792221 3.771919 10.754304 10.160357 30 C 10.499834 10.025129 4.287570 11.830206 11.404825 31 C 11.846390 11.243925 5.719788 13.163002 12.614891 32 H 2.750368 3.860919 4.322967 3.979424 4.827961 33 H 4.150088 4.513160 3.633943 5.486130 5.771188 34 H 2.901523 4.137680 4.799445 4.180261 5.132823 35 H 4.584565 3.871469 4.123186 5.608473 5.025920 36 H 3.394620 3.027929 5.370846 4.179785 3.874196 37 H 4.565793 4.654323 4.315313 5.529669 5.601850 38 H 4.050052 2.936784 4.960722 5.112928 4.261254 39 H 3.355571 1.083148 6.668745 3.873839 2.150915 40 H 2.155714 3.873666 8.678178 1.082974 3.415678 41 H 3.845262 2.168380 8.976797 3.404631 1.083820 42 H 3.729485 4.830932 7.115011 4.422408 5.399646 43 H 7.615024 8.389429 2.218653 8.954005 9.638163 44 H 5.849422 4.976866 7.979399 6.433920 5.629769 45 H 9.290121 9.603856 2.749799 10.659841 10.943771 46 H 7.375198 6.662160 2.676662 8.641605 8.029236 47 H 11.289983 11.234786 4.665171 12.660992 12.614671 48 H 9.795716 8.869717 4.638924 11.036201 10.206770 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119365 8.891590 0.000000 24 C 7.810184 2.546036 9.846377 0.000000 25 C 2.096707 7.723605 5.706737 7.935640 0.000000 26 C 8.869795 3.039276 11.152462 1.406630 9.066973 27 C 7.939194 3.786039 9.804896 1.406236 7.704564 28 C 9.890563 4.425342 12.258174 2.431638 9.870555 29 C 9.062459 4.970899 11.041264 2.431521 8.630747 30 C 9.985173 5.236777 12.215961 2.813365 9.678442 31 C 11.202458 6.645391 13.488743 4.245598 10.742105 32 H 4.987556 4.229332 4.850124 5.704831 6.083279 33 H 3.211105 3.873202 6.152035 4.641295 3.882538 34 H 2.657527 4.649741 5.123375 6.049646 4.151638 35 H 6.444824 4.885106 5.765887 4.930414 6.573135 36 H 6.206220 5.795374 4.356469 6.425503 6.646643 37 H 7.052223 4.632257 5.965433 5.385493 7.644229 38 H 3.708628 5.720071 5.164905 5.634396 3.179708 39 H 4.730823 7.339373 3.378216 7.478970 4.353511 40 H 5.083575 8.537888 2.164787 10.008925 6.386653 41 H 5.827473 9.486574 2.146062 9.897310 5.628634 42 H 1.080815 6.996304 5.200137 8.200787 3.155580 43 H 7.676964 1.079826 9.863658 2.953199 8.538402 44 H 3.141188 8.543647 6.309087 8.499839 1.081065 45 H 9.047002 2.742510 11.397291 2.166847 9.471805 46 H 7.322253 4.049253 8.899914 2.149077 6.980563 47 H 10.751691 5.085442 13.248753 3.414299 10.791622 48 H 9.367327 5.911782 11.191975 3.414225 8.704273 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155459 8.101105 7.537442 8.417937 33 H 5.738783 4.923489 6.830816 6.159470 7.019705 34 H 7.090828 6.488992 8.302545 7.793425 8.621032 35 H 6.266210 4.728278 7.210859 5.917284 7.068628 36 H 7.719545 6.400661 8.783002 7.644626 8.758054 37 H 6.542353 5.591655 7.647387 6.848285 7.788595 38 H 6.969440 5.263525 7.814861 6.333826 7.545068 39 H 8.871732 7.076364 9.758287 8.152935 9.445463 40 H 11.181262 10.267066 12.418962 11.599728 12.619130 41 H 11.281486 9.551365 12.218447 10.634646 11.931253 42 H 9.192359 8.493007 10.294561 9.673371 10.521185 43 H 2.930338 4.329839 4.269557 5.333114 5.316149 44 H 9.628317 8.117956 10.318363 8.919546 9.998994 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335470 3.267973 0.000000 34 H 9.980533 2.630746 1.779235 0.000000 35 H 8.314023 3.063891 4.268556 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557646 1.775864 37 H 9.103410 2.482274 4.865428 4.903050 1.774210 38 H 8.708768 4.050780 2.606307 3.473612 3.496213 39 H 10.595412 4.318952 4.553419 4.597002 3.563773 40 H 13.978767 4.505827 6.160823 4.659404 6.478487 41 H 13.079221 5.806011 6.626756 6.133302 5.586602 42 H 11.785412 4.949918 3.596219 2.559446 6.876951 43 H 6.654410 5.163445 4.723879 5.440619 5.937713 44 H 10.963280 7.016763 4.777948 5.204110 7.174549 45 H 4.590586 6.866890 5.949543 7.118421 6.728761 46 H 4.607328 5.585632 4.433117 5.980570 3.873860 47 H 2.679967 8.980216 7.720904 9.143785 8.229153 48 H 2.681645 8.063463 6.643577 8.310637 6.133751 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005568 4.832713 0.000000 39 H 3.172474 4.719837 2.450007 0.000000 40 H 4.984406 6.176384 6.089272 4.956722 0.000000 41 H 4.539051 6.305990 4.811033 2.502578 4.303052 42 H 6.468372 7.227567 4.536044 5.386553 4.713438 43 H 6.827085 5.587033 6.720659 8.402520 9.378255 44 H 7.336752 8.394896 3.707291 4.751698 7.212175 45 H 8.027998 6.750494 7.502144 9.377110 11.220068 46 H 5.572237 4.981740 4.349410 6.058808 9.512646 47 H 9.767828 8.559935 8.846253 10.815680 13.321233 48 H 7.891047 7.263106 6.410648 8.124059 11.940103 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532957 7.671663 0.000000 44 H 5.915873 4.171001 9.359888 0.000000 45 H 11.718484 9.246895 2.268861 10.115461 0.000000 46 H 8.534088 7.940609 4.799766 7.370394 4.300816 47 H 13.268954 11.108390 4.719280 11.245669 2.455907 48 H 10.578098 10.068697 6.354233 8.872735 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1866802306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3500 3333. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000333 -0.000001608 -0.000000744 2 9 0.000000186 -0.000001205 -0.000000206 3 9 0.000000037 0.000000050 -0.000000102 4 8 -0.000000150 0.000000435 0.000000153 5 7 -0.000000385 -0.000000425 0.000001043 6 7 0.000000263 -0.000000301 -0.000000357 7 7 -0.000000044 0.000000392 0.000001372 8 7 -0.000000267 -0.000000798 0.000002168 9 7 -0.000000189 0.000001632 0.000000049 10 6 0.000000094 -0.000000107 0.000000033 11 6 0.000000083 -0.000000197 -0.000000790 12 6 0.000000021 -0.000000751 0.000000435 13 6 0.000000133 -0.000000041 0.000000020 14 6 0.000000191 0.000000345 -0.000001173 15 6 0.000000374 0.000000115 -0.000000870 16 6 0.000000058 -0.000000670 -0.000000053 17 6 -0.000000200 0.000000603 -0.000000072 18 6 0.000000019 -0.000000250 -0.000000723 19 6 -0.000000100 -0.000000588 -0.000000393 20 6 -0.000000165 0.000000555 0.000000127 21 6 -0.000000277 -0.000000693 0.000001759 22 6 0.000000287 -0.000000720 -0.000000865 23 6 0.000000151 -0.000000009 0.000000059 24 6 0.000000116 0.000000050 -0.000000356 25 6 -0.000000389 -0.000000434 0.000002138 26 6 0.000000091 -0.000000109 -0.000000684 27 6 -0.000000104 0.000000739 -0.000000175 28 6 -0.000000085 0.000000262 -0.000000520 29 6 0.000000019 0.000001152 -0.000000035 30 6 0.000000048 0.000000922 -0.000000190 31 6 -0.000000298 0.000001233 -0.000000003 32 1 0.000000220 -0.000000699 -0.000000809 33 1 -0.000000010 -0.000000572 0.000000576 34 1 -0.000000016 -0.000001150 0.000000442 35 1 0.000000096 0.000000854 -0.000000992 36 1 0.000000140 0.000000495 -0.000001217 37 1 0.000000288 0.000000238 -0.000001685 38 1 -0.000000232 0.000000664 0.000000735 39 1 -0.000000104 0.000001018 0.000000225 40 1 0.000000241 -0.000001046 -0.000000304 41 1 -0.000000137 0.000001053 0.000000210 42 1 -0.000000123 -0.000001465 0.000001469 43 1 0.000000313 -0.000001290 -0.000000849 44 1 -0.000000509 0.000000283 0.000002499 45 1 0.000000209 -0.000000624 -0.000000723 46 1 -0.000000074 0.000000953 -0.000000184 47 1 0.000000066 0.000000051 -0.000000487 48 1 -0.000000220 0.000001655 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000074 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 1.73D-11 DEPred=-1.06D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00240 0.00321 0.00478 0.00561 Eigenvalues --- 0.00693 0.00957 0.01241 0.01324 0.01460 Eigenvalues --- 0.01744 0.01813 0.01894 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02247 0.02372 Eigenvalues --- 0.02444 0.02495 0.02793 0.02961 0.03794 Eigenvalues --- 0.04749 0.04875 0.05194 0.05522 0.05597 Eigenvalues --- 0.05625 0.05793 0.05951 0.06432 0.07168 Eigenvalues --- 0.07928 0.08143 0.08297 0.09410 0.12486 Eigenvalues --- 0.14680 0.14906 0.15325 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16027 0.16094 0.16121 0.16252 0.17295 Eigenvalues --- 0.18105 0.18649 0.19813 0.20592 0.21953 Eigenvalues --- 0.22409 0.22667 0.22959 0.23888 0.24056 Eigenvalues --- 0.24205 0.24387 0.24725 0.24963 0.25000 Eigenvalues --- 0.25178 0.25540 0.25765 0.25910 0.26474 Eigenvalues --- 0.26652 0.27650 0.28495 0.29174 0.30572 Eigenvalues --- 0.31338 0.31732 0.32586 0.34225 0.34431 Eigenvalues --- 0.34541 0.34640 0.34665 0.34819 0.35130 Eigenvalues --- 0.35240 0.35426 0.35442 0.35500 0.35538 Eigenvalues --- 0.35623 0.35679 0.35690 0.35941 0.36089 Eigenvalues --- 0.36137 0.40724 0.41172 0.41269 0.41893 Eigenvalues --- 0.42554 0.42899 0.43895 0.44083 0.45240 Eigenvalues --- 0.45558 0.46128 0.46409 0.46952 0.47121 Eigenvalues --- 0.47292 0.47969 0.48563 0.49363 0.50609 Eigenvalues --- 0.51494 0.53071 0.53445 0.54746 0.59356 Eigenvalues --- 0.62216 0.63624 1.25420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.80075597D-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: 0.30075 0.69925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 -0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 -0.00000 0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 0.00000 2.62437 R46 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 0.00000 1.90586 A5 2.27689 -0.00000 -0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 0.00000 -0.00000 1.79178 A8 1.79214 0.00000 -0.00000 0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 0.00000 -0.00000 0.00000 1.97776 A17 1.85241 -0.00000 -0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 -0.00000 0.00000 1.95480 A22 1.89033 -0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 -0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 -0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 -0.00000 0.00000 2.14713 A28 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 0.00000 -0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 -0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 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0.00000 -0.00000 1.93040 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.20900 0.00000 -0.00000 -0.00000 -0.00000 2.20900 A57 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 -0.00000 -0.00000 0.00000 -0.00000 2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 0.00000 2.25057 A60 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 A61 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 0.00000 2.12622 A64 2.08713 -0.00000 -0.00000 0.00000 0.00000 2.08713 A65 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 0.00000 0.00000 -0.00000 0.00000 2.00457 A67 2.12287 -0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15574 -0.00000 -0.00000 -0.00000 -0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 -0.00000 0.00000 -0.00000 0.00000 2.11020 A73 2.07330 0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09968 0.00000 -0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A78 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A79 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A80 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 A81 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 0.00000 0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 0.00000 -0.00000 0.00000 2.09926 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 0.00000 0.00001 -0.00000 0.00000 0.00630 D2 3.11544 0.00000 0.00000 -0.00000 0.00000 3.11544 D3 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D4 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13420 D5 -2.78673 0.00000 0.00000 0.00000 0.00000 -2.78673 D6 -0.70916 0.00000 0.00000 0.00000 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3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D100 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D102 0.01103 -0.00000 -0.00001 -0.00000 -0.00001 0.01102 D103 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 -0.00001 -0.00000 -0.00001 -3.13146 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.273248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797301 2.573575 2 9 0 -3.572542 -1.098422 1.758830 3 9 0 -7.054926 -1.117123 -1.393178 4 8 0 -0.881716 0.252792 -1.295749 5 7 0 -2.101985 2.062033 0.695736 6 7 0 1.546508 -1.029319 0.246036 7 7 0 -1.784170 2.764213 -0.427576 8 7 0 -3.431849 3.813250 0.716052 9 7 0 8.648444 1.035962 -1.643974 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253979 12 6 0 -1.422381 0.808342 0.997003 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814775 -2.554200 -0.940797 15 6 0 0.474841 -1.414757 0.869819 16 6 0 -3.985583 -0.889116 0.476964 17 6 0 -3.549152 -0.279328 -1.777021 18 6 0 2.658877 -1.000629 1.069807 19 6 0 -5.327528 -1.114227 0.205049 20 6 0 -4.888528 -0.492203 -2.102423 21 6 0 -3.085893 2.704588 1.356706 22 6 0 2.416886 -1.384967 2.367395 23 6 0 -5.756566 -0.906211 -1.100433 24 6 0 3.952182 -0.572674 0.505850 25 6 0 -2.612487 3.799583 -0.367548 26 6 0 5.139506 -0.612946 1.259009 27 6 0 4.011829 -0.108641 -0.820277 28 6 0 6.346331 -0.200615 0.711973 29 6 0 5.214506 0.305568 -1.377637 30 6 0 6.393541 0.263670 -0.614559 31 6 0 7.637192 0.689624 -1.183057 32 1 0 -1.540538 -2.025549 1.019920 33 1 0 -0.360866 1.019663 1.141207 34 1 0 -1.843045 0.425631 1.926032 35 1 0 -0.159449 -2.148561 -1.712274 36 1 0 -1.805394 -2.721167 -1.370692 37 1 0 -0.415387 -3.517961 -0.613611 38 1 0 -1.053942 1.213275 -1.363787 39 1 0 -2.850313 0.035669 -2.542273 40 1 0 -6.007808 -1.438522 0.982792 41 1 0 -5.257993 -0.342877 -3.110324 42 1 0 -3.505706 2.338470 2.282922 43 1 0 3.105255 -1.444870 3.197203 44 1 0 -2.617587 4.566500 -1.129463 45 1 0 5.127180 -0.974751 2.281502 46 1 0 3.099475 -0.077165 -1.403572 47 1 0 7.255299 -0.237314 1.302334 48 1 0 5.248275 0.662971 -2.401081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674506 4.289147 6.324135 0.000000 5 N 5.155478 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756677 3.149155 4.803144 7 N 6.021462 4.785248 6.616497 2.806311 1.362311 8 N 7.242396 5.023117 6.471794 4.819479 2.199025 9 N 9.387919 12.864182 15.852271 9.568624 11.049832 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743365 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922451 4.124628 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700107 18 C 2.554118 6.270159 10.021868 4.438774 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194386 5.924226 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646426 11.182985 5.224339 6.605352 25 C 7.163127 5.425278 6.705310 4.054238 2.100062 26 C 4.728746 8.739867 12.489694 6.597833 7.740283 27 C 4.998147 8.071811 11.127367 4.929856 6.662495 28 C 6.106232 10.014290 13.596519 7.515396 8.746078 29 C 6.318845 9.435085 12.351649 6.097000 7.804812 30 C 6.798025 10.334944 13.541569 7.307085 8.782081 31 C 8.226278 11.726464 14.804284 8.530845 10.013239 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351193 3.896486 7.469900 2.607322 2.077614 34 H 3.479483 2.311245 6.368748 3.366586 2.063611 35 H 4.396223 4.980016 6.979491 2.541980 5.225042 36 H 4.791938 3.943352 5.489175 3.115001 5.218917 37 H 3.806170 4.631444 7.103184 3.860227 5.974558 38 H 5.275986 4.630122 6.437657 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340158 3.892409 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944452 3.477264 6.168614 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242164 6.758037 44 H 8.098141 6.430048 7.215476 4.652845 3.141583 45 H 4.459171 8.716286 12.725064 7.100029 7.999847 46 H 4.927123 7.453829 10.207521 3.996296 6.003204 47 H 6.805362 10.871616 14.588434 8.555773 9.654726 48 H 7.141163 9.910307 12.472104 6.242339 8.097777 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644525 12.618103 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413842 1.555442 13 C 4.693937 3.474173 4.460851 11.858896 1.542539 14 C 3.051146 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924444 6.528241 8.895672 2.577157 16 C 5.538683 4.360187 4.740890 12.954649 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384480 6.013057 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800667 5.348144 13.630667 3.857876 21 C 6.052668 2.209458 1.326369 12.226327 3.629876 22 C 2.320389 6.532719 7.997255 7.796428 4.857428 23 C 7.427182 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665137 4.163523 26 C 3.756210 7.885877 9.661994 4.843434 6.866418 27 C 2.839451 6.480825 8.552769 4.846318 5.620751 28 C 4.893071 8.728906 10.569954 3.518428 7.962152 29 C 4.227582 7.478570 9.562783 3.520844 6.912365 30 C 5.089811 8.553515 10.531302 2.596289 7.990030 31 C 6.487951 9.676608 11.657072 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939001 2.744145 4.173227 9.430014 2.165857 34 H 4.053188 3.318419 3.932469 11.099045 2.198739 35 H 2.828068 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283498 6.432253 8.038265 10.195729 3.518522 38 H 3.792505 1.953236 4.091459 9.708051 1.947488 39 H 5.314217 3.612971 5.022447 11.577087 2.721304 40 H 7.601180 6.123009 5.855581 15.093996 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404356 3.239096 2.153025 12.839019 4.034267 43 H 3.363297 7.400127 8.748581 7.766496 5.879981 44 H 7.109491 2.106055 2.153214 11.817482 5.001006 45 H 4.119140 8.311782 9.931393 5.643724 7.164721 46 H 2.457542 5.733759 7.892169 5.664618 4.833891 47 H 5.859466 9.680586 11.444035 3.498973 8.943346 48 H 4.855323 7.600344 9.746042 3.503353 7.231534 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851826 4.508438 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848053 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466708 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719157 8.380029 6.637851 4.749049 27 C 5.236289 5.802930 7.086075 5.412152 4.131906 28 C 7.387363 7.839140 9.482208 7.717023 5.997787 29 C 6.600961 7.066821 8.355926 6.687401 5.520417 30 C 7.570068 7.998902 9.479704 7.746395 6.328626 31 C 8.947102 9.318939 10.779569 9.056315 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838801 4.260920 3.142485 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760538 3.798682 3.772628 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483677 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963441 6.447611 5.650516 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023935 45 H 6.384112 6.908409 8.652140 6.941520 4.881672 46 H 4.580853 5.195582 6.237614 4.655235 3.721044 47 H 8.327870 8.745786 10.467573 8.690552 6.895510 48 H 7.060713 7.487708 8.599289 7.017350 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351852 6.842027 4.575434 5.043267 22 C 6.694117 7.347940 1.374776 8.045184 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958073 4.416047 7.272916 5.643124 5.158447 26 C 9.162702 9.209862 2.517859 10.531899 10.577110 27 C 8.139445 7.623183 2.489687 9.449131 9.000409 28 C 10.357495 10.204012 3.790169 11.720522 11.585676 29 C 9.460890 8.792230 3.771919 10.754310 10.160366 30 C 10.499835 10.025134 4.287570 11.830207 11.404830 31 C 11.846391 11.243930 5.719788 13.163005 12.614897 32 H 2.750368 3.860919 4.322966 3.979424 4.827962 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799442 4.180260 5.132820 35 H 4.584568 3.871474 4.123188 5.608477 5.025925 36 H 3.394623 3.027932 5.370847 4.179790 3.874200 37 H 4.565794 4.654326 4.315316 5.529672 5.601854 38 H 4.050053 2.936784 4.960723 5.112930 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830931 7.115007 4.422410 5.399644 43 H 7.615021 8.389430 2.218653 8.954002 9.638163 44 H 5.849425 4.976866 7.979397 6.433923 5.629769 45 H 9.290110 9.603852 2.749799 10.659833 10.943768 46 H 7.375210 6.662175 2.676662 8.641617 8.029249 47 H 11.289974 11.234784 4.665171 12.660986 12.614669 48 H 9.795726 8.869730 4.638924 11.036212 10.206782 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723604 5.706737 7.935636 0.000000 26 C 8.869767 3.039275 11.152460 1.406630 9.066945 27 C 7.939217 3.786041 9.804904 1.406236 7.704591 28 C 9.890537 4.425342 12.258173 2.431638 9.870530 29 C 9.062481 4.970900 11.041271 2.431521 8.630772 30 C 9.985171 5.236778 12.215965 2.813365 9.678441 31 C 11.202457 6.645392 13.488747 4.245599 10.742105 32 H 4.987559 4.229331 4.850125 5.704830 6.083281 33 H 3.211104 3.873200 6.152034 4.641292 3.882537 34 H 2.657527 4.649739 5.123373 6.049643 4.151638 35 H 6.444825 4.885107 5.765892 4.930416 6.573134 36 H 6.206223 5.795375 4.356474 6.425505 6.646644 37 H 7.052225 4.632259 5.965437 5.385495 7.644229 38 H 3.708628 5.720072 5.164906 5.634397 3.179708 39 H 4.730821 7.339375 3.378217 7.478975 4.353508 40 H 5.083578 8.537884 2.164787 10.008924 6.386655 41 H 5.827471 9.486575 2.146062 9.897315 5.628632 42 H 1.080815 6.996300 5.200136 8.200783 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538402 44 H 3.141188 8.543646 6.309089 8.499836 1.081065 45 H 9.046953 2.742508 11.397286 2.166847 9.471757 46 H 7.322300 4.049255 8.899926 2.149077 6.980618 47 H 10.751651 5.085441 13.248749 3.414299 10.791582 48 H 9.367366 5.911784 11.191986 3.414225 8.704319 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831954 6.155456 8.101106 7.537440 8.417937 33 H 5.738760 4.923509 6.830798 6.159486 7.019704 34 H 7.090809 6.489006 8.302529 7.793437 8.621031 35 H 6.266223 4.728265 7.210869 5.917273 7.068629 36 H 7.719557 6.400651 8.783012 7.644617 8.758055 37 H 6.542373 5.591637 7.647403 6.848270 7.788596 38 H 6.969429 5.263544 7.814851 6.333843 7.545071 39 H 8.871733 7.076375 9.758289 8.152946 9.445470 40 H 11.181255 10.267072 12.418957 11.599733 12.619130 41 H 11.281488 9.551375 12.218450 10.634656 11.931260 42 H 9.192331 8.493028 10.294536 9.673390 10.521183 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628288 8.117985 10.318337 8.919574 9.998994 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335470 3.267974 0.000000 34 H 9.980532 2.630748 1.779236 0.000000 35 H 8.314023 3.063891 4.268555 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557647 1.775864 37 H 9.103410 2.482274 4.865428 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496213 39 H 10.595419 4.318952 4.553418 4.597000 3.563777 40 H 13.978768 4.505827 6.160822 4.659402 6.478490 41 H 13.079228 5.806012 6.626755 6.133299 5.586608 42 H 11.785410 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723879 5.440618 5.937714 44 H 10.963281 7.016765 4.777948 5.204110 7.174549 45 H 4.590585 6.866894 5.949505 7.118390 6.728783 46 H 4.607328 5.585628 4.433158 5.980600 3.873831 47 H 2.679967 8.980218 7.720876 9.143761 8.229169 48 H 2.681645 8.063460 6.643606 8.310660 6.133731 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172476 4.719840 2.450007 0.000000 40 H 4.984410 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536044 5.386552 4.713441 43 H 6.827085 5.587033 6.720661 8.402522 9.378251 44 H 7.336752 8.394897 3.707291 4.751696 7.212178 45 H 8.028018 6.750529 7.502124 9.377108 11.220058 46 H 5.572214 4.981703 4.349448 6.058824 9.512657 47 H 9.767843 8.559960 8.846237 10.815680 13.321225 48 H 7.891030 7.263079 6.410676 8.124074 11.940113 41 42 43 44 45 41 H 0.000000 42 H 6.272737 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359889 0.000000 45 H 11.718484 9.246846 2.268855 10.115412 0.000000 46 H 8.534101 7.940652 4.799769 7.370452 4.300816 47 H 13.268955 11.108351 4.719278 11.245627 2.455906 48 H 10.578111 10.068733 6.354237 8.872786 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864394264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3640 2876. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000001287 -0.000001022 2 9 0.000000188 -0.000001206 -0.000000299 3 9 -0.000000036 0.000000022 -0.000000107 4 8 -0.000000110 0.000000556 0.000000234 5 7 -0.000000203 -0.000000522 0.000001182 6 7 0.000000041 -0.000000056 -0.000000640 7 7 -0.000000239 -0.000000013 0.000001647 8 7 -0.000000333 -0.000000645 0.000002158 9 7 -0.000000179 0.000001629 0.000000044 10 6 -0.000000046 -0.000000077 0.000000043 11 6 0.000000181 -0.000000199 -0.000000671 12 6 -0.000000044 -0.000000596 0.000000533 13 6 -0.000000040 -0.000000064 -0.000000027 14 6 0.000000167 0.000000394 -0.000001157 15 6 0.000000041 -0.000000315 -0.000000581 16 6 0.000000175 -0.000000589 -0.000000237 17 6 -0.000000034 0.000000539 0.000000205 18 6 0.000000248 -0.000000326 -0.000000511 19 6 0.000000122 -0.000000609 -0.000000149 20 6 -0.000000053 0.000000596 0.000000062 21 6 -0.000000080 -0.000001033 0.000001531 22 6 0.000000209 -0.000000889 -0.000000715 23 6 0.000000022 0.000000005 -0.000000059 24 6 0.000000040 0.000000116 -0.000000535 25 6 -0.000000455 -0.000000050 0.000002048 26 6 0.000000177 -0.000000156 -0.000000516 27 6 -0.000000002 0.000000808 -0.000000295 28 6 0.000000100 0.000000265 -0.000000511 29 6 -0.000000068 0.000001173 -0.000000059 30 6 -0.000000052 0.000000911 -0.000000229 31 6 -0.000000261 0.000001256 0.000000001 32 1 0.000000258 -0.000000648 -0.000000898 33 1 -0.000000062 -0.000000605 0.000000573 34 1 0.000000081 -0.000001108 0.000000339 35 1 0.000000094 0.000000829 -0.000001019 36 1 0.000000180 0.000000509 -0.000001197 37 1 0.000000285 0.000000261 -0.000001684 38 1 -0.000000204 0.000000559 0.000000696 39 1 -0.000000177 0.000000989 0.000000232 40 1 0.000000176 -0.000001054 -0.000000312 41 1 -0.000000168 0.000001050 0.000000176 42 1 -0.000000093 -0.000001454 0.000001412 43 1 0.000000317 -0.000001292 -0.000000854 44 1 -0.000000500 0.000000320 0.000002460 45 1 0.000000212 -0.000000675 -0.000000723 46 1 -0.000000098 0.000000992 -0.000000170 47 1 0.000000072 0.000000010 -0.000000494 48 1 -0.000000224 0.000001680 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -1.41D-11 DEPred=-2.27D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00241 0.00309 0.00476 0.00607 Eigenvalues --- 0.00669 0.00958 0.01251 0.01329 0.01460 Eigenvalues --- 0.01744 0.01831 0.01896 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02104 0.02121 0.02129 Eigenvalues --- 0.02131 0.02144 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02246 0.02382 Eigenvalues --- 0.02444 0.02479 0.02794 0.02973 0.03794 Eigenvalues --- 0.04749 0.04881 0.05187 0.05522 0.05594 Eigenvalues --- 0.05625 0.05809 0.05990 0.06431 0.07185 Eigenvalues --- 0.07957 0.08139 0.08292 0.09426 0.12533 Eigenvalues --- 0.14674 0.15066 0.15326 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16096 0.16119 0.16275 0.17294 Eigenvalues --- 0.18077 0.18702 0.19882 0.20755 0.21955 Eigenvalues --- 0.22408 0.22679 0.22990 0.23932 0.24049 Eigenvalues --- 0.24189 0.24389 0.24770 0.24991 0.25000 Eigenvalues --- 0.25169 0.25511 0.25763 0.25888 0.26467 Eigenvalues --- 0.26667 0.27655 0.28515 0.29259 0.30575 Eigenvalues --- 0.31376 0.31748 0.32756 0.34206 0.34433 Eigenvalues --- 0.34540 0.34632 0.34670 0.34828 0.35128 Eigenvalues --- 0.35208 0.35424 0.35445 0.35518 0.35538 Eigenvalues --- 0.35624 0.35674 0.35685 0.35938 0.36094 Eigenvalues --- 0.36155 0.40755 0.41172 0.41287 0.41893 Eigenvalues --- 0.42533 0.42899 0.43859 0.44248 0.45289 Eigenvalues --- 0.45526 0.46121 0.46579 0.46903 0.47130 Eigenvalues --- 0.47293 0.47949 0.48588 0.49311 0.50646 Eigenvalues --- 0.51469 0.53069 0.53509 0.54729 0.59339 Eigenvalues --- 0.62296 0.63730 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.00799586D-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: 0.73315 0.26685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 -0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 0.00000 -0.00000 2.04685 R32 2.59795 0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.796052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797302 2.573575 2 9 0 -3.572541 -1.098419 1.758832 3 9 0 -7.054926 -1.117126 -1.393175 4 8 0 -0.881716 0.252791 -1.295750 5 7 0 -2.101985 2.062035 0.695733 6 7 0 1.546508 -1.029319 0.246037 7 7 0 -1.784170 2.764213 -0.427580 8 7 0 -3.431849 3.813251 0.716047 9 7 0 8.648444 1.035964 -1.643971 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586228 0.253979 12 6 0 -1.422381 0.808344 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814775 -2.554200 -0.940796 15 6 0 0.474841 -1.414756 0.869820 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549153 -0.279331 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114227 0.205051 20 6 0 -4.888529 -0.492206 -2.102422 21 6 0 -3.085892 2.704590 1.356703 22 6 0 2.416886 -1.384966 2.367396 23 6 0 -5.756567 -0.906213 -1.100431 24 6 0 3.952182 -0.572675 0.505851 25 6 0 -2.612488 3.799582 -0.367553 26 6 0 5.139508 -0.612958 1.259006 27 6 0 4.011827 -0.108629 -0.820272 28 6 0 6.346333 -0.200626 0.711970 29 6 0 5.214504 0.305580 -1.377631 30 6 0 6.393541 0.263671 -0.614557 31 6 0 7.637192 0.689626 -1.183055 32 1 0 -1.540539 -2.025548 1.019921 33 1 0 -0.360865 1.019664 1.141204 34 1 0 -1.843043 0.425634 1.926031 35 1 0 -0.159448 -2.148562 -1.712273 36 1 0 -1.805393 -2.721168 -1.370691 37 1 0 -0.415386 -3.517961 -0.613609 38 1 0 -1.053944 1.213273 -1.363790 39 1 0 -2.850314 0.035665 -2.542273 40 1 0 -6.007808 -1.438521 0.982795 41 1 0 -5.257994 -0.342882 -3.110323 42 1 0 -3.505704 2.338473 2.282920 43 1 0 3.105255 -1.444868 3.197205 44 1 0 -2.617589 4.566498 -1.129469 45 1 0 5.127184 -0.974773 2.281495 46 1 0 3.099472 -0.077146 -1.403565 47 1 0 7.255303 -0.237334 1.302329 48 1 0 5.248272 0.662992 -2.401073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644336 6.245176 2.954391 0.000000 6 N 2.575824 5.338351 8.756677 3.149157 4.803144 7 N 6.021466 4.785247 6.616497 2.806311 1.362311 8 N 7.242399 5.023116 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852272 9.568624 11.049830 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867905 12 C 3.743368 2.973100 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021868 4.438776 5.673240 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528838 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646426 11.182985 5.224340 6.605352 25 C 7.163130 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739868 12.489695 6.597836 7.740289 27 C 4.998147 8.071809 11.127367 4.929855 6.662488 28 C 6.106232 10.014290 13.596520 7.515399 8.746083 29 C 6.318845 9.435082 12.351650 6.096999 7.804805 30 C 6.798024 10.334943 13.541570 7.307086 8.782080 31 C 8.226278 11.726462 14.804285 8.530846 10.013237 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791937 3.943354 5.489176 3.115000 5.218918 37 H 3.806168 4.631446 7.103184 3.860226 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944454 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242165 6.758038 44 H 8.098145 6.430047 7.215475 4.652846 3.141583 45 H 4.459171 8.716288 12.725065 7.100034 7.999858 46 H 4.927123 7.453825 10.207521 3.996291 6.003191 47 H 6.805362 10.871618 14.588435 8.555777 9.654734 48 H 7.141162 9.910304 12.472104 6.242336 8.097765 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960994 2.263451 0.000000 9 N 7.633808 10.644524 12.618102 0.000000 10 C 3.241955 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571450 2.446578 3.625791 10.413839 1.555442 13 C 4.693937 3.474173 4.460851 11.858896 1.542539 14 C 3.051145 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360187 4.740889 12.954649 2.585443 17 C 5.533625 3.768198 4.793576 12.269029 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800667 5.348144 13.630668 3.857876 21 C 6.052668 2.209458 1.326369 12.226324 3.629876 22 C 2.320389 6.532721 7.997256 7.796428 4.857429 23 C 7.427182 5.450201 5.565720 14.545509 4.347042 24 C 2.462376 6.701630 8.590951 5.409652 5.570887 25 C 6.402502 1.327292 1.358576 11.665137 4.163523 26 C 3.756210 7.885884 9.662002 4.843434 6.866421 27 C 2.839451 6.480818 8.552762 4.846318 5.620749 28 C 4.893071 8.728913 10.569960 3.518427 7.962154 29 C 4.227582 7.478563 9.562775 3.520844 6.912363 30 C 5.089811 8.553515 10.531301 2.596289 7.990030 31 C 6.487951 9.676607 11.657071 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939001 2.744145 4.173227 9.430011 2.165857 34 H 4.053187 3.318418 3.932469 11.099042 2.198739 35 H 2.828068 5.331558 7.221396 9.366154 2.847007 36 H 4.087958 5.565906 7.049714 11.111860 2.785796 37 H 3.283497 6.432253 8.038265 10.195729 3.518522 38 H 3.792507 1.953237 4.091460 9.708052 1.947488 39 H 5.314218 3.612972 5.022448 11.577089 2.721304 40 H 7.601180 6.123009 5.855580 15.093995 4.741088 41 H 7.618241 5.377602 5.937117 14.051349 4.728106 42 H 6.404355 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400128 8.748582 7.766496 5.879981 44 H 7.109493 2.106055 2.153214 11.817482 5.001005 45 H 4.119139 8.311794 9.931407 5.643724 7.164725 46 H 2.457543 5.733744 7.892154 5.664618 4.833887 47 H 5.859465 9.680596 11.444046 3.498973 8.943349 48 H 4.855324 7.600332 9.746028 3.503353 7.231530 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945960 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555222 24 C 4.958862 5.570849 7.078801 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719161 8.380031 6.637848 4.749049 27 C 5.236289 5.802924 7.086074 5.412155 4.131906 28 C 7.387363 7.839143 9.482210 7.717020 5.997787 29 C 6.600961 7.066816 8.355925 6.687403 5.520417 30 C 7.570068 7.998901 9.479704 7.746395 6.328626 31 C 8.947102 9.318937 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260921 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447612 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908417 8.652143 6.941514 4.881671 46 H 4.580854 5.195571 6.237611 4.655242 3.721044 47 H 8.327869 8.745791 10.467576 8.690548 6.895510 48 H 7.060713 7.487699 8.599287 7.017355 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842028 4.575434 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846501 1.474391 9.300364 9.217794 25 C 4.958073 4.416047 7.272918 5.643123 5.158447 26 C 9.162703 9.209864 2.517859 10.531900 10.577112 27 C 8.139443 7.623183 2.489687 9.449130 9.000409 28 C 10.357496 10.204014 3.790169 11.720523 11.585678 29 C 9.460889 8.792230 3.771919 10.754309 10.160367 30 C 10.499835 10.025135 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614898 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315315 5.529673 5.601853 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422411 5.399646 43 H 7.615021 8.389430 2.218653 8.954001 9.638163 44 H 5.849424 4.976866 7.979400 6.433922 5.629769 45 H 9.290112 9.603854 2.749799 10.659834 10.943770 46 H 7.375208 6.662174 2.676662 8.641615 8.029249 47 H 11.289976 11.234786 4.665171 12.660987 12.614672 48 H 9.795724 8.869729 4.638924 11.036210 10.206782 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706737 7.935638 0.000000 26 C 8.869773 3.039276 11.152461 1.406630 9.066953 27 C 7.939209 3.786040 9.804904 1.406236 7.704584 28 C 9.890542 4.425342 12.258174 2.431638 9.870537 29 C 9.062473 4.970900 11.041271 2.431521 8.630765 30 C 9.985169 5.236777 12.215965 2.813365 9.678441 31 C 11.202455 6.645392 13.488747 4.245598 10.742105 32 H 4.987560 4.229331 4.850123 5.704830 6.083281 33 H 3.211104 3.873202 6.152035 4.641292 3.882537 34 H 2.657527 4.649739 5.123373 6.049642 4.151638 35 H 6.444825 4.885107 5.765893 4.930415 6.573134 36 H 6.206223 5.795375 4.356475 6.425504 6.646643 37 H 7.052225 4.632258 5.965437 5.385495 7.644229 38 H 3.708629 5.720074 5.164905 5.634400 3.179708 39 H 4.730822 7.339376 3.378217 7.478977 4.353509 40 H 5.083578 8.537883 2.164787 10.008924 6.386654 41 H 5.827473 9.486576 2.146062 9.897316 5.628632 42 H 1.080815 6.996300 5.200138 8.200782 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543648 6.309088 8.499838 1.081065 45 H 9.046965 2.742509 11.397287 2.166847 9.471771 46 H 7.322286 4.049255 8.899925 2.149077 6.980604 47 H 10.751660 5.085441 13.248751 3.414299 10.791594 48 H 9.367353 5.911783 11.191986 3.414225 8.704306 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738766 4.923502 6.830801 6.159479 7.019702 34 H 7.090812 6.489000 8.302531 7.793431 8.621029 35 H 6.266220 4.728268 7.210866 5.917276 7.068628 36 H 7.719554 6.400654 8.783009 7.644619 8.758055 37 H 6.542368 5.591642 7.647399 6.848274 7.788596 38 H 6.969435 5.263541 7.814856 6.333840 7.545072 39 H 8.871736 7.076375 9.758291 8.152946 9.445471 40 H 11.181256 10.267070 12.418958 11.599732 12.619130 41 H 11.281490 9.551376 12.218452 10.634657 11.931262 42 H 9.192336 8.493020 10.294539 9.673382 10.521180 43 H 2.930336 4.329841 4.269556 5.333116 5.316151 44 H 9.628298 8.117978 10.318346 8.919567 9.998995 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335468 3.267975 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903052 1.774210 38 H 8.708772 4.050780 2.606307 3.473612 3.496212 39 H 10.595420 4.318951 4.553418 4.597001 3.563777 40 H 13.978767 4.505826 6.160822 4.659402 6.478492 41 H 13.079230 5.806010 6.626755 6.133300 5.586608 42 H 11.785407 4.949922 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723880 5.440617 5.937714 44 H 10.963281 7.016765 4.777948 5.204109 7.174548 45 H 4.590585 6.866893 5.949515 7.118396 6.728777 46 H 4.607327 5.585629 4.433145 5.980590 3.873839 47 H 2.679967 8.980217 7.720882 9.143765 8.229165 48 H 2.681644 8.063461 6.643595 8.310651 6.133736 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827085 5.587032 6.720664 8.402523 9.378249 44 H 7.336751 8.394896 3.707291 4.751697 7.212177 45 H 8.028013 6.750520 7.502132 9.377111 11.220059 46 H 5.572220 4.981713 4.349440 6.058823 9.512655 47 H 9.767839 8.559953 8.846244 10.815683 13.321226 48 H 7.891034 7.263086 6.410670 8.124074 11.940111 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671660 0.000000 44 H 5.915871 4.171001 9.359891 0.000000 45 H 11.718486 9.246857 2.268856 10.115427 0.000000 46 H 8.534101 7.940639 4.799769 7.370437 4.300816 47 H 13.268958 11.108358 4.719279 11.245640 2.455906 48 H 10.578111 10.068720 6.354236 8.872773 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863843228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3140 1671. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 821 242. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001038 -0.000000820 2 9 0.000000201 -0.000001216 -0.000000293 3 9 0.000000024 0.000000029 -0.000000097 4 8 -0.000000091 0.000000582 0.000000228 5 7 -0.000000092 -0.000000521 0.000001195 6 7 0.000000072 0.000000142 -0.000000518 7 7 -0.000000388 0.000000017 0.000001463 8 7 -0.000000363 -0.000000685 0.000002133 9 7 -0.000000242 0.000001606 0.000000074 10 6 0.000000003 -0.000000081 0.000000032 11 6 0.000000150 -0.000000221 -0.000000687 12 6 -0.000000009 -0.000000655 0.000000541 13 6 0.000000023 -0.000000051 0.000000011 14 6 0.000000177 0.000000385 -0.000001187 15 6 0.000000267 -0.000000576 -0.000000747 16 6 0.000000088 -0.000000606 -0.000000131 17 6 -0.000000104 0.000000549 0.000000082 18 6 0.000000123 -0.000000240 -0.000000618 19 6 0.000000089 -0.000000605 -0.000000220 20 6 -0.000000098 0.000000585 0.000000090 21 6 -0.000000225 -0.000000983 0.000001580 22 6 0.000000279 -0.000001092 -0.000000825 23 6 0.000000020 0.000000008 -0.000000048 24 6 0.000000089 0.000000124 -0.000000426 25 6 -0.000000277 -0.000000050 0.000002110 26 6 0.000000111 -0.000000154 -0.000000565 27 6 -0.000000083 0.000000775 -0.000000243 28 6 0.000000009 0.000000209 -0.000000357 29 6 -0.000000161 0.000001161 -0.000000146 30 6 -0.000000076 0.000000892 -0.000000172 31 6 0.000000000 0.000001348 -0.000000128 32 1 0.000000240 -0.000000646 -0.000000851 33 1 -0.000000024 -0.000000612 0.000000570 34 1 0.000000058 -0.000001145 0.000000377 35 1 0.000000089 0.000000831 -0.000001009 36 1 0.000000159 0.000000507 -0.000001203 37 1 0.000000281 0.000000265 -0.000001673 38 1 -0.000000197 0.000000584 0.000000714 39 1 -0.000000156 0.000000995 0.000000228 40 1 0.000000192 -0.000001052 -0.000000314 41 1 -0.000000156 0.000001051 0.000000186 42 1 -0.000000095 -0.000001463 0.000001417 43 1 0.000000319 -0.000001315 -0.000000856 44 1 -0.000000508 0.000000320 0.000002472 45 1 0.000000215 -0.000000654 -0.000000745 46 1 -0.000000084 0.000000981 -0.000000178 47 1 0.000000104 0.000000031 -0.000000490 48 1 -0.000000208 0.000001685 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000020 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 1.18D-11 DEPred=-2.80D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00241 0.00320 0.00480 0.00585 Eigenvalues --- 0.00679 0.00956 0.01238 0.01333 0.01460 Eigenvalues --- 0.01744 0.01834 0.01896 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02104 0.02122 0.02129 Eigenvalues --- 0.02131 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02247 0.02377 Eigenvalues --- 0.02444 0.02485 0.02804 0.02980 0.03794 Eigenvalues --- 0.04752 0.04880 0.05190 0.05522 0.05594 Eigenvalues --- 0.05626 0.05804 0.05961 0.06435 0.07179 Eigenvalues --- 0.07953 0.08142 0.08277 0.09417 0.12516 Eigenvalues --- 0.14639 0.15040 0.15335 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16026 0.16097 0.16116 0.16278 0.17294 Eigenvalues --- 0.18080 0.18693 0.19888 0.20671 0.21951 Eigenvalues --- 0.22405 0.22665 0.22973 0.23909 0.24053 Eigenvalues --- 0.24181 0.24382 0.24748 0.24975 0.25001 Eigenvalues --- 0.25182 0.25514 0.25766 0.25902 0.26471 Eigenvalues --- 0.26676 0.27670 0.28468 0.29208 0.30601 Eigenvalues --- 0.31358 0.31729 0.32601 0.34227 0.34430 Eigenvalues --- 0.34542 0.34641 0.34669 0.34824 0.35130 Eigenvalues --- 0.35230 0.35427 0.35447 0.35508 0.35536 Eigenvalues --- 0.35623 0.35678 0.35689 0.35933 0.36092 Eigenvalues --- 0.36134 0.40804 0.41185 0.41296 0.41886 Eigenvalues --- 0.42544 0.42931 0.43911 0.44125 0.45284 Eigenvalues --- 0.45532 0.46120 0.46493 0.46904 0.47126 Eigenvalues --- 0.47256 0.47963 0.48553 0.49370 0.50608 Eigenvalues --- 0.51485 0.53112 0.53487 0.54757 0.59362 Eigenvalues --- 0.62287 0.63657 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.51041645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.60767743D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 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A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.785040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797302 2.573574 2 9 0 -3.572542 -1.098422 1.758830 3 9 0 -7.054926 -1.117122 -1.393178 4 8 0 -0.881715 0.252793 -1.295749 5 7 0 -2.101985 2.062033 0.695737 6 7 0 1.546508 -1.029319 0.246036 7 7 0 -1.784170 2.764213 -0.427575 8 7 0 -3.431849 3.813249 0.716054 9 7 0 8.648444 1.035962 -1.643974 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253978 12 6 0 -1.422381 0.808342 0.997003 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814776 -2.554200 -0.940798 15 6 0 0.474841 -1.414758 0.869818 16 6 0 -3.985583 -0.889116 0.476963 17 6 0 -3.549152 -0.279327 -1.777021 18 6 0 2.658877 -1.000630 1.069807 19 6 0 -5.327528 -1.114226 0.205049 20 6 0 -4.888528 -0.492202 -2.102423 21 6 0 -3.085892 2.704587 1.356708 22 6 0 2.416886 -1.384969 2.367394 23 6 0 -5.756566 -0.906210 -1.100433 24 6 0 3.952181 -0.572674 0.505850 25 6 0 -2.612487 3.799582 -0.367546 26 6 0 5.139504 -0.612940 1.259011 27 6 0 4.011829 -0.108646 -0.820279 28 6 0 6.346329 -0.200609 0.711975 29 6 0 5.214507 0.305563 -1.377638 30 6 0 6.393541 0.263670 -0.614559 31 6 0 7.637192 0.689624 -1.183057 32 1 0 -1.540539 -2.025549 1.019919 33 1 0 -0.360865 1.019662 1.141207 34 1 0 -1.843044 0.425630 1.926032 35 1 0 -0.159449 -2.148561 -1.712275 36 1 0 -1.805395 -2.721167 -1.370693 37 1 0 -0.415387 -3.517961 -0.613612 38 1 0 -1.053942 1.213275 -1.363787 39 1 0 -2.850313 0.035670 -2.542273 40 1 0 -6.007808 -1.438521 0.982792 41 1 0 -5.257993 -0.342875 -3.110324 42 1 0 -3.505705 2.338469 2.282924 43 1 0 3.105255 -1.444873 3.197202 44 1 0 -2.617588 4.566500 -1.129461 45 1 0 5.127178 -0.974740 2.281506 46 1 0 3.099477 -0.077174 -1.403576 47 1 0 7.255297 -0.237304 1.302338 48 1 0 5.248277 0.662962 -2.401085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674506 4.289147 6.324135 0.000000 5 N 5.155478 3.644335 6.245175 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803143 7 N 6.021463 4.785247 6.616496 2.806311 1.362311 8 N 7.242395 5.023116 6.471793 4.819479 2.199025 9 N 9.387919 12.864181 15.852271 9.568624 11.049832 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743365 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922451 4.124628 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700107 18 C 2.554118 6.270159 10.021867 4.438774 5.673238 19 C 6.562378 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855050 6.157967 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194386 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646426 11.182985 5.224338 6.605351 25 C 7.163127 5.425277 6.705308 4.054238 2.100062 26 C 4.728746 8.739866 12.489693 6.597831 7.740279 27 C 4.998147 8.071812 11.127368 4.929857 6.662497 28 C 6.106232 10.014289 13.596518 7.515395 8.746075 29 C 6.318845 9.435085 12.351650 6.097000 7.804814 30 C 6.798025 10.334944 13.541569 7.307085 8.782080 31 C 8.226278 11.726463 14.804284 8.530845 10.013238 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351193 3.896486 7.469900 2.607322 2.077614 34 H 3.479482 2.311245 6.368748 3.366586 2.063611 35 H 4.396223 4.980016 6.979491 2.541980 5.225042 36 H 4.791938 3.943352 5.489175 3.115002 5.218917 37 H 3.806170 4.631444 7.103184 3.860227 5.974558 38 H 5.275986 4.630121 6.437656 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340158 3.892409 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944451 3.477263 6.168614 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242164 6.758038 44 H 8.098141 6.430047 7.215474 4.652846 3.141583 45 H 4.459172 8.716284 12.725063 7.100027 7.999841 46 H 4.927123 7.453831 10.207522 3.996298 6.003209 47 H 6.805362 10.871615 14.588433 8.555771 9.654721 48 H 7.141163 9.910308 12.472104 6.242340 8.097781 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644525 12.618104 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413841 1.555442 13 C 4.693936 3.474172 4.460850 11.858896 1.542539 14 C 3.051146 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740888 12.954649 2.585443 17 C 5.533624 3.768196 4.793576 12.269028 2.560083 18 C 1.384480 6.013057 7.771455 6.883838 4.469129 19 C 6.874682 5.291303 5.304219 14.260785 3.879714 20 C 6.871204 4.800666 5.348143 13.630667 3.857876 21 C 6.052667 2.209458 1.326369 12.226327 3.629876 22 C 2.320389 6.532720 7.997255 7.796429 4.857428 23 C 7.427181 5.450199 5.565719 14.545508 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665138 4.163523 26 C 3.756210 7.885874 9.661990 4.843434 6.866417 27 C 2.839450 6.480829 8.552773 4.846318 5.620752 28 C 4.893071 8.728904 10.569950 3.518428 7.962151 29 C 4.227582 7.478573 9.562786 3.520844 6.912365 30 C 5.089811 8.553515 10.531302 2.596289 7.990030 31 C 6.487951 9.676608 11.657072 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.939000 2.744145 4.173228 9.430013 2.165857 34 H 4.053187 3.318419 3.932469 11.099044 2.198739 35 H 2.828069 5.331559 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049713 11.111860 2.785796 37 H 3.283499 6.432254 8.038265 10.195730 3.518522 38 H 3.792505 1.953237 4.091460 9.708051 1.947488 39 H 5.314217 3.612970 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855579 15.093995 4.741088 41 H 7.618240 5.377600 5.937115 14.051348 4.728107 42 H 6.404354 3.239096 2.153025 12.839018 4.034267 43 H 3.363297 7.400128 8.748582 7.766497 5.879981 44 H 7.109491 2.106055 2.153214 11.817483 5.001005 45 H 4.119140 8.311776 9.931386 5.643724 7.164719 46 H 2.457542 5.733765 7.892176 5.664618 4.833893 47 H 5.859466 9.680582 11.444029 3.498973 8.943344 48 H 4.855323 7.600349 9.746048 3.503353 7.231535 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848053 20 C 4.763839 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719154 8.380028 6.637853 4.749049 27 C 5.236289 5.802932 7.086075 5.412151 4.131906 28 C 7.387364 7.839138 9.482207 7.717025 5.997787 29 C 6.600960 7.066823 8.355927 6.687400 5.520417 30 C 7.570069 7.998901 9.479704 7.746396 6.328626 31 C 8.947102 9.318939 10.779569 9.056315 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483677 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384113 6.908404 8.652139 6.941523 4.881672 46 H 4.580853 5.195586 6.237615 4.655233 3.721044 47 H 8.327870 8.745782 10.467572 8.690555 6.895510 48 H 7.060712 7.487711 8.599290 7.017348 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351852 6.842026 4.575433 5.043267 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272915 5.643122 5.158446 26 C 9.162701 9.209861 2.517859 10.531899 10.577110 27 C 8.139445 7.623184 2.489687 9.449131 9.000409 28 C 10.357494 10.204012 3.790169 11.720521 11.585676 29 C 9.460890 8.792231 3.771919 10.754310 10.160367 30 C 10.499835 10.025134 4.287570 11.830207 11.404830 31 C 11.846391 11.243930 5.719788 13.163004 12.614897 32 H 2.750368 3.860919 4.322966 3.979424 4.827962 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132820 35 H 4.584568 3.871474 4.123189 5.608477 5.025926 36 H 3.394623 3.027932 5.370848 4.179790 3.874200 37 H 4.565794 4.654326 4.315316 5.529672 5.601854 38 H 4.050052 2.936784 4.960723 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115005 4.422410 5.399645 43 H 7.615021 8.389430 2.218653 8.954002 9.638163 44 H 5.849423 4.976865 7.979397 6.433921 5.629768 45 H 9.290108 9.603851 2.749799 10.659832 10.943768 46 H 7.375212 6.662177 2.676662 8.641618 8.029250 47 H 11.289973 11.234783 4.665171 12.660984 12.614669 48 H 9.795727 8.869731 4.638924 11.036212 10.206783 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810178 2.546036 9.846379 0.000000 25 C 2.096707 7.723604 5.706736 7.935636 0.000000 26 C 8.869763 3.039275 11.152459 1.406630 9.066941 27 C 7.939220 3.786041 9.804904 1.406236 7.704595 28 C 9.890534 4.425342 12.258172 2.431638 9.870526 29 C 9.062483 4.970900 11.041272 2.431521 8.630776 30 C 9.985170 5.236778 12.215965 2.813365 9.678441 31 C 11.202457 6.645392 13.488746 4.245599 10.742105 32 H 4.987558 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873200 6.152034 4.641291 3.882537 34 H 2.657527 4.649739 5.123373 6.049642 4.151638 35 H 6.444826 4.885107 5.765892 4.930417 6.573135 36 H 6.206223 5.795375 4.356474 6.425505 6.646644 37 H 7.052224 4.632259 5.965437 5.385496 7.644229 38 H 3.708629 5.720072 5.164905 5.634397 3.179708 39 H 4.730821 7.339375 3.378217 7.478975 4.353508 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827471 9.486575 2.146062 9.897315 5.628631 42 H 1.080815 6.996299 5.200137 8.200781 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538403 44 H 3.141188 8.543646 6.309087 8.499836 1.081065 45 H 9.046946 2.742508 11.397285 2.166847 9.471750 46 H 7.322306 4.049256 8.899927 2.149077 6.980626 47 H 10.751646 5.085441 13.248749 3.414299 10.791577 48 H 9.367370 5.911784 11.191987 3.414225 8.704326 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831955 6.155456 8.101106 7.537440 8.417937 33 H 5.738757 4.923511 6.830795 6.159488 7.019703 34 H 7.090806 6.489007 8.302527 7.793438 8.621030 35 H 6.266225 4.728264 7.210871 5.917272 7.068629 36 H 7.719559 6.400650 8.783013 7.644616 8.758055 37 H 6.542376 5.591636 7.647406 6.848268 7.788597 38 H 6.969427 5.263546 7.814850 6.333844 7.545071 39 H 8.871733 7.076375 9.758288 8.152946 9.445470 40 H 11.181255 10.267072 12.418956 11.599733 12.619130 41 H 11.281488 9.551375 12.218449 10.634656 11.931260 42 H 9.192326 8.493030 10.294531 9.673392 10.521181 43 H 2.930336 4.329843 4.269556 5.333117 5.316151 44 H 9.628285 8.117989 10.318334 8.919578 9.998995 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335469 3.267974 0.000000 34 H 9.980532 2.630747 1.779236 0.000000 35 H 8.314023 3.063891 4.268555 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557647 1.775864 37 H 9.103410 2.482274 4.865428 4.903051 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496213 39 H 10.595419 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505827 6.160822 4.659402 6.478491 41 H 13.079228 5.806011 6.626755 6.133299 5.586608 42 H 11.785409 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163443 4.723880 5.440618 5.937714 44 H 10.963282 7.016764 4.777948 5.204110 7.174549 45 H 4.590585 6.866895 5.949499 7.118384 6.728786 46 H 4.607328 5.585628 4.433163 5.980603 3.873827 47 H 2.679967 8.980218 7.720871 9.143757 8.229171 48 H 2.681645 8.063460 6.643609 8.310662 6.133728 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832713 0.000000 39 H 3.172476 4.719840 2.450006 0.000000 40 H 4.984411 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536045 5.386552 4.713440 43 H 6.827084 5.587032 6.720662 8.402522 9.378250 44 H 7.336752 8.394897 3.707291 4.751696 7.212176 45 H 8.028021 6.750534 7.502121 9.377107 11.220057 46 H 5.572212 4.981699 4.349452 6.058826 9.512658 47 H 9.767846 8.559964 8.846234 10.815679 13.321224 48 H 7.891028 7.263076 6.410679 8.124075 11.940113 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915870 4.171001 9.359891 0.000000 45 H 11.718484 9.246839 2.268854 10.115406 0.000000 46 H 8.534102 7.940657 4.799770 7.370460 4.300816 47 H 13.268955 11.108345 4.719278 11.245622 2.455906 48 H 10.578111 10.068737 6.354237 8.872793 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864895620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2411 727. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000342 -0.000001430 -0.000000858 2 9 0.000000202 -0.000001209 -0.000000267 3 9 0.000000062 0.000000040 -0.000000085 4 8 -0.000000104 0.000000510 0.000000217 5 7 -0.000000167 -0.000000547 0.000001147 6 7 0.000000155 -0.000000123 -0.000000515 7 7 -0.000000239 0.000000217 0.000001466 8 7 -0.000000287 -0.000000700 0.000002187 9 7 -0.000000181 0.000001628 0.000000048 10 6 0.000000043 -0.000000057 0.000000013 11 6 0.000000135 -0.000000227 -0.000000730 12 6 -0.000000007 -0.000000703 0.000000536 13 6 0.000000074 -0.000000039 0.000000045 14 6 0.000000176 0.000000406 -0.000001160 15 6 0.000000220 -0.000000118 -0.000000725 16 6 0.000000035 -0.000000649 -0.000000129 17 6 -0.000000140 0.000000560 0.000000020 18 6 0.000000064 -0.000000335 -0.000000707 19 6 0.000000068 -0.000000590 -0.000000266 20 6 -0.000000118 0.000000567 0.000000114 21 6 -0.000000298 -0.000000861 0.000001651 22 6 0.000000268 -0.000000791 -0.000000750 23 6 0.000000009 -0.000000006 -0.000000035 24 6 0.000000132 0.000000073 -0.000000406 25 6 -0.000000364 -0.000000218 0.000002041 26 6 0.000000125 -0.000000130 -0.000000596 27 6 -0.000000083 0.000000761 -0.000000215 28 6 0.000000025 0.000000228 -0.000000455 29 6 -0.000000074 0.000001197 -0.000000110 30 6 -0.000000013 0.000000896 -0.000000159 31 6 -0.000000227 0.000001270 -0.000000032 32 1 0.000000212 -0.000000676 -0.000000862 33 1 -0.000000033 -0.000000585 0.000000574 34 1 0.000000052 -0.000001129 0.000000384 35 1 0.000000097 0.000000838 -0.000001011 36 1 0.000000156 0.000000508 -0.000001202 37 1 0.000000290 0.000000256 -0.000001676 38 1 -0.000000220 0.000000588 0.000000729 39 1 -0.000000144 0.000000995 0.000000229 40 1 0.000000200 -0.000001047 -0.000000320 41 1 -0.000000147 0.000001050 0.000000191 42 1 -0.000000088 -0.000001476 0.000001421 43 1 0.000000305 -0.000001288 -0.000000847 44 1 -0.000000505 0.000000305 0.000002480 45 1 0.000000217 -0.000000667 -0.000000764 46 1 -0.000000089 0.000000999 -0.000000170 47 1 0.000000079 0.000000015 -0.000000516 48 1 -0.000000216 0.000001695 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000031 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -7.73D-12 DEPred=-1.79D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00241 0.00310 0.00476 0.00608 Eigenvalues --- 0.00670 0.00957 0.01246 0.01336 0.01460 Eigenvalues --- 0.01745 0.01833 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02104 0.02122 0.02129 Eigenvalues --- 0.02131 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02247 0.02379 Eigenvalues --- 0.02444 0.02487 0.02796 0.02970 0.03793 Eigenvalues --- 0.04754 0.04879 0.05189 0.05522 0.05594 Eigenvalues --- 0.05625 0.05811 0.05974 0.06434 0.07164 Eigenvalues --- 0.07974 0.08141 0.08279 0.09425 0.12531 Eigenvalues --- 0.14648 0.15070 0.15341 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16029 0.16097 0.16119 0.16260 0.17294 Eigenvalues --- 0.18068 0.18708 0.19927 0.20867 0.21953 Eigenvalues --- 0.22407 0.22674 0.22977 0.23914 0.24062 Eigenvalues --- 0.24186 0.24384 0.24736 0.24968 0.25002 Eigenvalues --- 0.25182 0.25550 0.25767 0.25908 0.26472 Eigenvalues --- 0.26668 0.27671 0.28467 0.29198 0.30605 Eigenvalues --- 0.31394 0.31751 0.32710 0.34308 0.34433 Eigenvalues --- 0.34541 0.34641 0.34670 0.34831 0.35131 Eigenvalues --- 0.35225 0.35429 0.35446 0.35505 0.35537 Eigenvalues --- 0.35622 0.35679 0.35692 0.35940 0.36095 Eigenvalues --- 0.36141 0.40784 0.41196 0.41256 0.41914 Eigenvalues --- 0.42551 0.42942 0.43941 0.44132 0.45281 Eigenvalues --- 0.45537 0.46133 0.46500 0.46928 0.47125 Eigenvalues --- 0.47272 0.47935 0.48535 0.49358 0.50622 Eigenvalues --- 0.51492 0.53096 0.53454 0.54766 0.59410 Eigenvalues --- 0.62432 0.63696 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.73189584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.53643281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 -0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 0.00000 0.00000 2.10722 A38 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 -0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 -0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 0.00000 0.00000 0.00000 0.00000 1.99806 A46 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A47 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20900 0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 -0.00000 0.00000 0.00000 0.00000 2.10507 A59 2.25057 0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A78 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A82 2.09645 0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00631 D2 3.11544 -0.00000 0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 -0.00000 0.00000 -0.00001 -0.00001 -0.00379 D4 3.13420 -0.00000 0.00000 -0.00001 -0.00001 3.13419 D5 -2.78673 -0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 0.00000 0.00000 -0.00000 -0.00000 -0.70916 D7 1.41679 0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 -0.00000 0.00000 -0.00000 -0.00000 3.11943 D9 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D10 -0.99455 0.00000 0.00000 0.00000 0.00000 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3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91058 0.00000 0.00000 -0.00000 -0.00000 -0.91058 D31 1.26166 -0.00000 0.00000 -0.00000 -0.00000 1.26166 D32 -2.97388 0.00000 0.00000 -0.00000 -0.00000 -2.97388 D33 -2.97829 0.00000 0.00000 -0.00000 -0.00000 -2.97829 D34 -0.80604 -0.00000 0.00000 -0.00000 -0.00000 -0.80605 D35 1.24160 0.00000 0.00000 0.00000 0.00000 1.24160 D36 1.18370 0.00000 0.00000 -0.00000 -0.00000 1.18370 D37 -2.92724 -0.00000 0.00000 -0.00000 -0.00000 -2.92724 D38 -0.87960 0.00000 0.00000 -0.00000 -0.00000 -0.87960 D39 1.15526 -0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 0.00000 0.00000 0.00000 0.00000 -0.93074 D41 -3.03058 -0.00000 0.00000 0.00000 0.00000 -3.03057 D42 -3.08121 -0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 0.00000 0.00000 0.00000 0.00000 1.11597 D44 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D45 -0.97218 -0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 0.00000 0.00000 0.00000 0.00000 -3.05819 D47 1.12517 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3.13256 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D86 -3.13676 0.00000 0.00000 0.00001 0.00001 -3.13675 D87 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D88 0.00082 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05941 0.00000 0.00000 0.00007 0.00007 -3.05934 D90 0.08309 0.00000 0.00000 0.00007 0.00007 0.08316 D91 0.08635 0.00000 0.00000 0.00008 0.00008 0.08643 D92 -3.05434 0.00000 0.00000 0.00008 0.00008 -3.05426 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D101 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D102 0.01102 0.00000 0.00000 0.00001 0.00001 0.01103 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13145 D105 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D112 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.273352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754275 -1.797286 2.573586 2 9 0 -3.572544 -1.098406 1.758836 3 9 0 -7.054922 -1.117139 -1.393179 4 8 0 -0.881713 0.252787 -1.295749 5 7 0 -2.101987 2.062039 0.695725 6 7 0 1.546508 -1.029318 0.246042 7 7 0 -1.784173 2.764212 -0.427591 8 7 0 -3.431856 3.813252 0.716029 9 7 0 8.648443 1.035966 -1.643972 10 6 0 -1.568322 -0.225330 -0.156087 11 6 0 -0.895454 -1.586225 0.253989 12 6 0 -1.422382 0.808350 0.996999 13 6 0 -3.056918 -0.468015 -0.479523 14 6 0 -0.814774 -2.554203 -0.940781 15 6 0 0.474841 -1.414750 0.869829 16 6 0 -3.985583 -0.889112 0.476966 17 6 0 -3.549149 -0.279342 -1.777023 18 6 0 2.658878 -1.000627 1.069811 19 6 0 -5.327527 -1.114227 0.205051 20 6 0 -4.888523 -0.492221 -2.102426 21 6 0 -3.085897 2.704595 1.356691 22 6 0 2.416887 -1.384953 2.367402 23 6 0 -5.756563 -0.906222 -1.100434 24 6 0 3.952183 -0.572675 0.505852 25 6 0 -2.612494 3.799580 -0.367570 26 6 0 5.139520 -0.613017 1.258986 27 6 0 4.011816 -0.108574 -0.820252 28 6 0 6.346344 -0.200684 0.711950 29 6 0 5.214492 0.305637 -1.377612 30 6 0 6.393540 0.263671 -0.614558 31 6 0 7.637191 0.689627 -1.183056 32 1 0 -1.540539 -2.025541 1.019932 33 1 0 -0.360866 1.019672 1.141201 34 1 0 -1.843044 0.425644 1.926031 35 1 0 -0.159448 -2.148569 -1.712260 36 1 0 -1.805393 -2.721174 -1.370676 37 1 0 -0.415385 -3.517962 -0.613589 38 1 0 -1.053944 1.213269 -1.363794 39 1 0 -2.850309 0.035650 -2.542276 40 1 0 -6.007809 -1.438516 0.982795 41 1 0 -5.257986 -0.342905 -3.110329 42 1 0 -3.505709 2.338481 2.282909 43 1 0 3.105256 -1.444844 3.197212 44 1 0 -2.617595 4.566492 -1.129490 45 1 0 5.127205 -0.974883 2.281457 46 1 0 3.099452 -0.077047 -1.403529 47 1 0 7.255324 -0.237438 1.302291 48 1 0 5.248251 0.663095 -2.401038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457983 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674506 4.289147 6.324136 0.000000 5 N 5.155481 3.644332 6.245178 2.954391 0.000000 6 N 2.575824 5.338353 8.756675 3.149154 4.803147 7 N 6.021466 4.785243 6.616497 2.806312 1.362311 8 N 7.242399 5.023109 6.471795 4.819480 2.199025 9 N 9.387918 12.864181 15.852268 9.568621 11.049830 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109556 6.393140 2.404962 3.867904 12 C 3.743368 2.973098 6.414512 2.420261 1.457520 13 C 5.060991 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124630 6.419444 2.830137 5.064065 15 C 1.768391 4.155927 7.868107 3.051335 4.331098 16 C 5.261829 1.362936 3.601428 3.752394 3.507859 17 C 6.304872 3.629560 3.624870 2.762245 3.700111 18 C 2.554118 6.270162 10.021866 4.438773 5.673244 19 C 6.562381 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154551 4.703050 21 C 6.041083 3.855044 6.157970 4.231456 1.348271 22 C 1.725343 6.027085 10.194551 5.194385 5.924228 23 C 7.528840 3.603096 1.347561 5.014540 5.039115 24 C 4.000226 7.646429 11.182983 5.224338 6.605357 25 C 7.163130 5.425271 6.705309 4.054239 2.100062 26 C 4.728746 8.739880 12.489697 6.597843 7.740324 27 C 4.998146 8.071801 11.127359 4.929838 6.662457 28 C 6.106232 10.014301 13.596521 7.515405 8.746112 29 C 6.318844 9.435075 12.351642 6.096984 7.804777 30 C 6.798023 10.334945 13.541566 7.307082 8.782081 31 C 8.226277 11.726464 14.804281 8.530842 10.013237 32 H 2.780668 2.352573 6.087423 3.314696 4.138676 33 H 3.351197 3.896486 7.469902 2.607320 2.077614 34 H 3.479485 2.311245 6.368752 3.366586 2.063611 35 H 4.396222 4.980018 6.979486 2.541980 5.225042 36 H 4.791938 3.943354 5.489170 3.115003 5.218917 37 H 3.806168 4.631447 7.103180 3.860227 5.974557 38 H 5.275989 4.630119 6.437655 0.978171 2.461792 39 H 6.521098 4.506359 4.508671 2.340160 3.892414 40 H 6.955941 2.578455 2.616291 5.859106 5.252783 41 H 8.400559 5.207711 2.603271 4.774863 5.498193 42 H 5.944453 3.477256 6.168617 4.903291 2.136823 43 H 2.457690 6.839734 11.153847 6.242161 6.758036 44 H 8.098145 6.430041 7.215474 4.652846 3.141583 45 H 4.459171 8.716308 12.725070 7.100048 7.999916 46 H 4.927121 7.453809 10.207508 3.996259 6.003126 47 H 6.805362 10.871634 14.588439 8.555788 9.654780 48 H 7.141161 9.910291 12.472092 6.242314 8.097715 6 7 8 9 10 6 N 0.000000 7 N 5.092945 0.000000 8 N 6.960997 2.263451 0.000000 9 N 7.633808 10.644524 12.618103 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571452 2.446579 3.625791 10.413839 1.555442 13 C 4.693936 3.474172 4.460849 11.858894 1.542539 14 C 3.051143 5.430344 7.080863 10.145751 2.570453 15 C 1.298514 4.924446 6.528241 8.895671 2.577156 16 C 5.538683 4.360184 4.740885 12.954648 2.585443 17 C 5.533622 3.768199 4.793578 12.269025 2.560083 18 C 1.384480 6.013063 7.771462 6.883837 4.469130 19 C 6.874682 5.291302 5.304217 14.260783 3.879715 20 C 6.871201 4.800669 5.348147 13.630663 3.857876 21 C 6.052671 2.209458 1.326369 12.226326 3.629875 22 C 2.320389 6.532723 7.997259 7.796426 4.857428 23 C 7.427180 5.450201 5.565720 14.545505 4.347042 24 C 2.462376 6.701635 8.590957 5.409651 5.570887 25 C 6.402505 1.327292 1.358576 11.665138 4.163522 26 C 3.756208 7.885921 9.662046 4.843434 6.866431 27 C 2.839453 6.480785 8.552726 4.846318 5.620736 28 C 4.893070 8.728945 10.570000 3.518427 7.962162 29 C 4.227584 7.478533 9.562741 3.520844 6.912352 30 C 5.089811 8.553517 10.531305 2.596289 7.990029 31 C 6.487951 9.676608 11.657073 1.164055 9.307700 32 H 3.334850 5.009632 6.144993 10.967432 2.150477 33 H 2.939005 2.744145 4.173228 9.430011 2.165857 34 H 4.053189 3.318419 3.932469 11.099041 2.198739 35 H 2.828065 5.331559 7.221395 9.366155 2.847007 36 H 4.087957 5.565906 7.049712 11.111861 2.785797 37 H 3.283495 6.432254 8.038263 10.195730 3.518522 38 H 3.792508 1.953237 4.091459 9.708051 1.947487 39 H 5.314214 3.612975 5.022453 11.577083 2.721305 40 H 7.601181 6.123006 5.855575 15.093994 4.741088 41 H 7.618236 5.377604 5.937121 14.051343 4.728107 42 H 6.404358 3.239097 2.153025 12.839017 4.034266 43 H 3.363297 7.400127 8.748581 7.766492 5.879980 44 H 7.109496 2.106055 2.153214 11.817483 5.001004 45 H 4.119135 8.311855 9.931481 5.643725 7.164742 46 H 2.457548 5.733673 7.892081 5.664618 4.833861 47 H 5.859463 9.680646 11.444107 3.498973 8.943362 48 H 4.855327 7.600275 9.745966 3.503353 7.231512 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541723 2.545768 0.000000 14 C 1.539794 3.928224 3.097119 0.000000 15 C 1.512075 2.925372 3.897483 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588181 3.660793 1.400498 3.653915 4.948481 18 C 3.693477 4.464793 5.945959 4.303758 2.231929 19 C 4.457404 4.424211 2.458027 4.873541 5.848053 20 C 4.763836 4.828256 2.447280 4.711329 6.200890 21 C 4.942179 2.548020 3.665784 6.171817 5.466708 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091880 5.111175 2.804575 5.211776 6.555222 24 C 4.958861 5.570853 7.078800 5.361257 3.596314 25 C 5.686955 3.496551 4.292134 6.628040 6.184822 26 C 6.195003 6.719187 8.380038 6.637830 4.749047 27 C 5.236291 5.802900 7.086063 5.412171 4.131908 28 C 7.387361 7.839165 9.482216 7.717006 5.997786 29 C 6.600963 7.066795 8.355916 6.687418 5.520418 30 C 7.570068 7.998901 9.479702 7.746395 6.328626 31 C 8.947102 9.318937 10.779567 9.056315 7.742222 32 H 1.093527 2.836446 2.640768 2.156529 2.111245 33 H 2.804217 1.091910 3.479750 4.160921 2.588138 34 H 2.782314 1.089276 2.838804 4.260920 3.142484 35 H 2.173493 4.204576 3.569207 1.090492 2.758259 36 H 2.180741 4.267331 2.727121 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723331 38 H 3.237207 2.423437 2.760535 3.798682 3.772630 39 H 3.777702 3.893906 2.133381 3.662721 4.980234 40 H 5.166154 5.106344 3.433366 5.649116 6.483677 41 H 5.647669 5.736496 3.432418 5.416540 7.060865 42 H 5.131595 2.887061 3.963441 6.447609 5.650515 43 H 4.968726 5.515191 7.241890 5.806919 3.512365 44 H 6.537256 4.480415 5.095265 7.347793 7.023937 45 H 6.384105 6.908462 8.652156 6.941483 4.881667 46 H 4.580859 5.195522 6.237591 4.655277 3.721047 47 H 8.327866 8.745825 10.467586 8.690526 6.895508 48 H 7.060717 7.487663 8.599271 7.017381 6.148289 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867627 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202733 2.429828 0.000000 21 C 3.807634 4.351855 6.842033 4.575432 5.043271 22 C 6.694119 7.347940 1.374776 8.045185 8.610770 23 C 2.371678 2.392369 8.691290 1.389830 1.388840 24 C 7.944123 7.846498 1.474391 9.300364 9.217791 25 C 4.958068 4.416048 7.272923 5.643119 5.158449 26 C 9.162711 9.209867 2.517859 10.531907 10.577114 27 C 8.139435 7.623172 2.489686 9.449122 9.000399 28 C 10.357503 10.204016 3.790169 11.720528 11.585679 29 C 9.460881 8.792220 3.771918 10.754302 10.160357 30 C 10.499835 10.025131 4.287569 11.830206 11.404827 31 C 11.846390 11.243927 5.719787 13.163003 12.614893 32 H 2.750367 3.860917 4.322967 3.979422 4.827959 33 H 4.150089 4.513160 3.633945 5.486130 5.771189 34 H 2.901524 4.137681 4.799444 4.180263 5.132824 35 H 4.584567 3.871469 4.123184 5.608475 5.025920 36 H 3.394622 3.027927 5.370844 4.179787 3.874194 37 H 4.565794 4.654322 4.315310 5.529670 5.601849 38 H 4.050050 2.936782 4.960727 5.112927 4.261252 39 H 3.355571 1.083148 6.668746 3.873839 2.150915 40 H 2.155714 3.873666 8.678178 1.082974 3.415678 41 H 3.845262 2.168380 8.976798 3.404631 1.083820 42 H 3.729485 4.830935 7.115011 4.422409 5.399649 43 H 7.615023 8.389429 2.218652 8.954003 9.638162 44 H 5.849419 4.976866 7.979405 6.433917 5.629769 45 H 9.290126 9.603861 2.749798 10.659845 10.943775 46 H 7.375191 6.662156 2.676662 8.641600 8.029233 47 H 11.289988 11.234792 4.665171 12.660996 12.614675 48 H 9.795711 8.869714 4.638924 11.036198 10.206769 21 22 23 24 25 21 C 0.000000 22 C 6.930121 0.000000 23 C 5.119367 8.891589 0.000000 24 C 7.810185 2.546036 9.846378 0.000000 25 C 2.096707 7.723608 5.706736 7.935644 0.000000 26 C 8.869813 3.039276 11.152464 1.406630 9.066996 27 C 7.939177 3.786038 9.804895 1.406236 7.704548 28 C 9.890577 4.425342 12.258177 2.431638 9.870575 29 C 9.062443 4.970897 11.041263 2.431521 8.630731 30 C 9.985172 5.236775 12.215962 2.813364 9.678445 31 C 11.202457 6.645390 13.488744 4.245598 10.742107 32 H 4.987557 4.229332 4.850122 5.704831 6.083278 33 H 3.211105 3.873203 6.152036 4.641296 3.882538 34 H 2.657527 4.649740 5.123377 6.049645 4.151638 35 H 6.444825 4.885105 5.765888 4.930412 6.573134 36 H 6.206221 5.795374 4.356470 6.425502 6.646642 37 H 7.052223 4.632257 5.965433 5.385491 7.644228 38 H 3.708629 5.720074 5.164903 5.634401 3.179708 39 H 4.730826 7.339373 3.378216 7.478973 4.353512 40 H 5.083575 8.537887 2.164787 10.008925 6.386650 41 H 5.827477 9.486574 2.146062 9.897311 5.628635 42 H 1.080815 6.996302 5.200139 8.200787 3.155580 43 H 7.676962 1.079826 9.863657 2.953199 8.538403 44 H 3.141188 8.543650 6.309086 8.499845 1.081065 45 H 9.047033 2.742511 11.397294 2.166846 9.471841 46 H 7.322220 4.049252 8.899911 2.149077 6.980528 47 H 10.751715 5.085442 13.248757 3.414299 10.791653 48 H 9.367299 5.911780 11.191974 3.414225 8.704243 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831951 6.155460 8.101104 7.537444 8.417937 33 H 5.738797 4.923473 6.830827 6.159455 7.019703 34 H 7.090837 6.488979 8.302552 7.793412 8.621029 35 H 6.266201 4.728287 7.210851 5.917292 7.068628 36 H 7.719537 6.400669 8.782996 7.644633 8.758054 37 H 6.542340 5.591667 7.647376 6.848296 7.788595 38 H 6.969454 5.263519 7.814873 6.333820 7.545072 39 H 8.871737 7.076363 9.758292 8.152935 9.445466 40 H 11.181264 10.267064 12.418965 11.599725 12.619130 41 H 11.281489 9.551366 12.218450 10.634647 11.931256 42 H 9.192374 8.492989 10.294573 9.673354 10.521183 43 H 2.930338 4.329837 4.269557 5.333111 5.316148 44 H 9.628342 8.117940 10.318385 8.919531 9.998999 45 H 1.084687 3.408106 2.132848 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149538 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335467 3.267975 0.000000 34 H 9.980529 2.630747 1.779236 0.000000 35 H 8.314023 3.063891 4.268555 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557648 1.775864 37 H 9.103410 2.482274 4.865428 4.903051 1.774210 38 H 8.708771 4.050779 2.606307 3.473612 3.496213 39 H 10.595415 4.318950 4.553420 4.597004 3.563772 40 H 13.978767 4.505827 6.160823 4.659405 6.478489 41 H 13.079224 5.806008 6.626757 6.133304 5.586601 42 H 11.785409 4.949918 3.596219 2.559445 6.876951 43 H 6.654408 5.163446 4.723878 5.440616 5.937713 44 H 10.963284 7.016763 4.777949 5.204110 7.174549 45 H 4.590585 6.866887 5.949568 7.118439 6.728745 46 H 4.607328 5.585635 4.433086 5.980547 3.873880 47 H 2.679967 8.980214 7.720921 9.143797 8.229142 48 H 2.681644 8.063466 6.643554 8.310619 6.133765 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172471 4.719835 2.450006 0.000000 40 H 4.984409 6.176386 6.089270 4.956722 0.000000 41 H 4.539048 6.305988 4.811032 2.502578 4.303052 42 H 6.468374 7.227567 4.536044 5.386557 4.713438 43 H 6.827085 5.587033 6.720662 8.402520 9.378254 44 H 7.336751 8.394896 3.707291 4.751700 7.212171 45 H 8.027983 6.750470 7.502164 9.377116 11.220072 46 H 5.572252 4.981765 4.349390 6.058804 9.512641 47 H 9.767818 8.559918 8.846270 10.815687 13.321237 48 H 7.891059 7.263125 6.410635 8.124058 11.940100 41 42 43 44 45 41 H 0.000000 42 H 6.272744 0.000000 43 H 10.532956 7.671660 0.000000 44 H 5.915874 4.171001 9.359890 0.000000 45 H 11.718487 9.246923 2.268865 10.115499 0.000000 46 H 8.534086 7.940577 4.799763 7.370358 4.300816 47 H 13.268958 11.108411 4.719281 11.245703 2.455907 48 H 10.578098 10.068670 6.354230 8.872705 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865373838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000276 -0.000000962 -0.000000936 2 9 0.000000165 -0.000001202 -0.000000282 3 9 -0.000000197 0.000000006 -0.000000158 4 8 -0.000000195 0.000000592 0.000000206 5 7 -0.000000407 -0.000000468 0.000001365 6 7 -0.000000157 0.000000024 -0.000000405 7 7 -0.000000261 -0.000000168 0.000001608 8 7 -0.000000414 -0.000000770 0.000002082 9 7 -0.000000313 0.000001594 0.000000097 10 6 -0.000000077 -0.000000200 0.000000165 11 6 0.000000171 -0.000000145 -0.000000651 12 6 -0.000000026 -0.000000586 0.000000389 13 6 -0.000000126 -0.000000080 -0.000000159 14 6 0.000000173 0.000000338 -0.000001192 15 6 0.000000150 -0.000000621 -0.000000880 16 6 0.000000395 -0.000000522 -0.000000244 17 6 -0.000000007 0.000000562 0.000000299 18 6 0.000000414 -0.000000108 -0.000000370 19 6 -0.000000057 -0.000000628 -0.000000224 20 6 -0.000000031 0.000000613 0.000000039 21 6 0.000000190 -0.000001026 0.000001390 22 6 0.000000220 -0.000001219 -0.000000834 23 6 0.000000235 0.000000022 0.000000046 24 6 -0.000000020 0.000000170 -0.000000601 25 6 -0.000000413 0.000000095 0.000002195 26 6 0.000000140 -0.000000147 -0.000000583 27 6 0.000000043 0.000000810 -0.000000282 28 6 -0.000000003 0.000000284 -0.000000521 29 6 -0.000000070 0.000001088 0.000000031 30 6 -0.000000142 0.000000932 -0.000000288 31 6 -0.000000011 0.000001316 -0.000000105 32 1 0.000000338 -0.000000643 -0.000000848 33 1 -0.000000047 -0.000000593 0.000000578 34 1 0.000000036 -0.000001125 0.000000343 35 1 0.000000076 0.000000830 -0.000000995 36 1 0.000000182 0.000000498 -0.000001215 37 1 0.000000281 0.000000243 -0.000001700 38 1 -0.000000138 0.000000617 0.000000658 39 1 -0.000000163 0.000000995 0.000000254 40 1 0.000000200 -0.000001063 -0.000000276 41 1 -0.000000176 0.000001050 0.000000182 42 1 -0.000000121 -0.000001414 0.000001412 43 1 0.000000371 -0.000001317 -0.000000872 44 1 -0.000000517 0.000000343 0.000002458 45 1 0.000000213 -0.000000672 -0.000000623 46 1 -0.000000080 0.000000965 -0.000000186 47 1 0.000000115 0.000000035 -0.000000448 48 1 -0.000000214 0.000001657 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 1.73D-11 DEPred=-1.27D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00241 0.00318 0.00480 0.00580 Eigenvalues --- 0.00679 0.00957 0.01231 0.01345 0.01461 Eigenvalues --- 0.01744 0.01826 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02129 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02247 0.02376 Eigenvalues --- 0.02444 0.02487 0.02799 0.02979 0.03794 Eigenvalues --- 0.04754 0.04881 0.05190 0.05522 0.05597 Eigenvalues --- 0.05625 0.05804 0.05952 0.06437 0.07165 Eigenvalues --- 0.07949 0.08145 0.08272 0.09416 0.12484 Eigenvalues --- 0.14629 0.14986 0.15331 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16024 0.16094 0.16109 0.16292 0.17295 Eigenvalues --- 0.18073 0.18672 0.19853 0.20581 0.21952 Eigenvalues --- 0.22407 0.22669 0.22967 0.23925 0.24049 Eigenvalues --- 0.24190 0.24383 0.24762 0.24969 0.25000 Eigenvalues --- 0.25184 0.25483 0.25763 0.25885 0.26466 Eigenvalues --- 0.26707 0.27676 0.28432 0.29216 0.30614 Eigenvalues --- 0.31411 0.31745 0.32621 0.34153 0.34428 Eigenvalues --- 0.34542 0.34640 0.34670 0.34824 0.35131 Eigenvalues --- 0.35223 0.35425 0.35448 0.35512 0.35537 Eigenvalues --- 0.35625 0.35675 0.35689 0.35927 0.36091 Eigenvalues --- 0.36127 0.40763 0.41187 0.41285 0.41893 Eigenvalues --- 0.42523 0.42954 0.43833 0.44241 0.45316 Eigenvalues --- 0.45538 0.46116 0.46512 0.46888 0.47136 Eigenvalues --- 0.47210 0.47969 0.48547 0.49360 0.50655 Eigenvalues --- 0.51473 0.53184 0.53482 0.54735 0.59283 Eigenvalues --- 0.62241 0.63674 1.25471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.09144080D-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: 0.39780 0.60220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 0.00000 0.00000 3.34178 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 0.00000 0.00000 2.57440 R8 2.75431 -0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 -0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 -0.00000 -0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 -0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 -0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 -0.00000 -0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 -0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 -0.00000 0.00000 1.89661 A35 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.807563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797300 2.573577 2 9 0 -3.572542 -1.098416 1.758833 3 9 0 -7.054926 -1.117127 -1.393174 4 8 0 -0.881716 0.252788 -1.295751 5 7 0 -2.101984 2.062035 0.695730 6 7 0 1.546508 -1.029319 0.246038 7 7 0 -1.784169 2.764212 -0.427584 8 7 0 -3.431848 3.813251 0.716041 9 7 0 8.648443 1.035968 -1.643970 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253981 12 6 0 -1.422380 0.808345 0.997000 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814775 -2.554202 -0.940792 15 6 0 0.474841 -1.414756 0.869822 16 6 0 -3.985583 -0.889114 0.476966 17 6 0 -3.549152 -0.279334 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888528 -0.492209 -2.102422 21 6 0 -3.085892 2.704592 1.356699 22 6 0 2.416886 -1.384966 2.367397 23 6 0 -5.756566 -0.906214 -1.100431 24 6 0 3.952182 -0.572674 0.505852 25 6 0 -2.612487 3.799581 -0.367559 26 6 0 5.139510 -0.612972 1.259002 27 6 0 4.011823 -0.108615 -0.820267 28 6 0 6.346335 -0.200639 0.711966 29 6 0 5.214500 0.305596 -1.377626 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689629 -1.183054 32 1 0 -1.540539 -2.025547 1.019924 33 1 0 -0.360864 1.019665 1.141202 34 1 0 -1.843043 0.425636 1.926030 35 1 0 -0.159449 -2.148565 -1.712270 36 1 0 -1.805394 -2.721170 -1.370687 37 1 0 -0.415387 -3.517963 -0.613604 38 1 0 -1.053943 1.213271 -1.363792 39 1 0 -2.850313 0.035661 -2.542274 40 1 0 -6.007808 -1.438518 0.982796 41 1 0 -5.257993 -0.342886 -3.110323 42 1 0 -3.505704 2.338476 2.282916 43 1 0 3.105256 -1.444866 3.197206 44 1 0 -2.617588 4.566496 -1.129476 45 1 0 5.127189 -0.974800 2.281486 46 1 0 3.099467 -0.077121 -1.403556 47 1 0 7.255307 -0.237357 1.302320 48 1 0 5.248266 0.663019 -2.401064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756677 3.149155 4.803143 7 N 6.021466 4.785247 6.616497 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041084 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646426 11.182985 5.224339 6.605352 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739870 12.489695 6.597838 7.740296 27 C 4.998146 8.071806 11.127366 4.929850 6.662478 28 C 6.106232 10.014292 13.596520 7.515400 8.746088 29 C 6.318845 9.435080 12.351648 6.096994 7.804795 30 C 6.798024 10.334943 13.541569 7.307085 8.782077 31 C 8.226278 11.726462 14.804284 8.530844 10.013234 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980018 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115000 5.218918 37 H 3.806168 4.631446 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506359 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498189 42 H 5.944455 3.477262 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758038 44 H 8.098145 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716292 12.725066 7.100037 7.999871 46 H 4.927123 7.453821 10.207518 3.996283 6.003172 47 H 6.805362 10.871621 14.588436 8.555779 9.654743 48 H 7.141162 9.910300 12.472101 6.242330 8.097750 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644520 12.618098 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625792 10.413837 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360186 4.740888 12.954648 2.585443 17 C 5.533624 3.768198 4.793576 12.269028 2.560083 18 C 1.384480 6.013059 7.771457 6.883838 4.469130 19 C 6.874682 5.291304 5.304219 14.260784 3.879714 20 C 6.871204 4.800667 5.348144 13.630667 3.857876 21 C 6.052667 2.209458 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665133 4.163523 26 C 3.756209 7.885891 9.662010 4.843434 6.866423 27 C 2.839452 6.480807 8.552750 4.846318 5.620745 28 C 4.893071 8.728918 10.569967 3.518427 7.962156 29 C 4.227582 7.478553 9.562763 3.520844 6.912360 30 C 5.089811 8.553513 10.531298 2.596289 7.990029 31 C 6.487951 9.676604 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173228 9.430009 2.165857 34 H 4.053187 3.318419 3.932469 11.099040 2.198739 35 H 2.828068 5.331558 7.221395 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195732 3.518522 38 H 3.792506 1.953237 4.091459 9.708049 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855579 15.093994 4.741088 41 H 7.618240 5.377602 5.937116 14.051348 4.728106 42 H 6.404354 3.239097 2.153025 12.839013 4.034267 43 H 3.363297 7.400129 8.748583 7.766495 5.879981 44 H 7.109492 2.106055 2.153214 11.817477 5.001005 45 H 4.119138 8.311807 9.931423 5.643724 7.164729 46 H 2.457544 5.733724 7.892133 5.664618 4.833880 47 H 5.859465 9.680606 11.444057 3.498973 8.943352 48 H 4.855324 7.600314 9.746009 3.503353 7.231525 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237652 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719166 8.380032 6.637845 4.749048 27 C 5.236290 5.802917 7.086071 5.412160 4.131907 28 C 7.387363 7.839147 9.482211 7.717018 5.997787 29 C 6.600962 7.066809 8.355923 6.687408 5.520417 30 C 7.570069 7.998899 9.479703 7.746396 6.328626 31 C 8.947102 9.318935 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908427 8.652146 6.941508 4.881670 46 H 4.580855 5.195557 6.237605 4.655252 3.721045 47 H 8.327868 8.745797 10.467578 8.690544 6.895510 48 H 7.060714 7.487688 8.599282 7.017363 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842028 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209865 2.517859 10.531902 10.577112 27 C 8.139441 7.623180 2.489687 9.449128 9.000407 28 C 10.357497 10.204015 3.790169 11.720524 11.585678 29 C 9.460886 8.792228 3.771919 10.754307 10.160364 30 C 10.499834 10.025134 4.287570 11.830207 11.404831 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750368 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771188 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025925 36 H 3.394624 3.027931 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315315 5.529673 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389430 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629768 45 H 9.290115 9.603856 2.749799 10.659837 10.943771 46 H 7.375203 6.662170 2.676662 8.641611 8.029245 47 H 11.289978 11.234788 4.665171 12.660989 12.614672 48 H 9.795720 8.869726 4.638924 11.036207 10.206779 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723607 5.706736 7.935637 0.000000 26 C 8.869781 3.039276 11.152461 1.406630 9.066961 27 C 7.939199 3.786040 9.804902 1.406236 7.704572 28 C 9.890548 4.425342 12.258174 2.431638 9.870543 29 C 9.062462 4.970899 11.041269 2.431521 8.630753 30 C 9.985167 5.236777 12.215965 2.813365 9.678438 31 C 11.202452 6.645391 13.488746 4.245598 10.742101 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641291 3.882538 34 H 2.657527 4.649740 5.123373 6.049642 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052225 4.632258 5.965436 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634399 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827473 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996301 5.200137 8.200781 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499837 1.081065 45 H 9.046980 2.742509 11.397289 2.166847 9.471786 46 H 7.322267 4.049254 8.899922 2.149077 6.980582 47 H 10.751671 5.085441 13.248752 3.414299 10.791605 48 H 9.367336 5.911782 11.191983 3.414225 8.704286 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738772 4.923492 6.830806 6.159471 7.019700 34 H 7.090817 6.488994 8.302535 7.793425 8.621028 35 H 6.266216 4.728274 7.210864 5.917281 7.068630 36 H 7.719551 6.400658 8.783007 7.644624 8.758056 37 H 6.542362 5.591650 7.647395 6.848281 7.788598 38 H 6.969438 5.263534 7.814859 6.333833 7.545070 39 H 8.871736 7.076372 9.758291 8.152944 9.445470 40 H 11.181257 10.267068 12.418959 11.599730 12.619129 41 H 11.281490 9.551374 12.218451 10.634655 11.931261 42 H 9.192343 8.493010 10.294545 9.673373 10.521178 43 H 2.930337 4.329840 4.269556 5.333115 5.316150 44 H 9.628306 8.117965 10.318352 8.919554 9.998992 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335465 3.267975 0.000000 34 H 9.980528 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103412 2.482274 4.865428 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318951 4.553418 4.597001 3.563777 40 H 13.978766 4.505827 6.160822 4.659402 6.478492 41 H 13.079229 5.806010 6.626756 6.133300 5.586608 42 H 11.785404 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723881 5.440618 5.937713 44 H 10.963278 7.016765 4.777948 5.204110 7.174548 45 H 4.590585 6.866892 5.949526 7.118406 6.728770 46 H 4.607328 5.585631 4.433128 5.980578 3.873850 47 H 2.679967 8.980216 7.720889 9.143771 8.229160 48 H 2.681645 8.063462 6.643583 8.310641 6.133745 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450007 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536044 5.386553 4.713440 43 H 6.827084 5.587032 6.720664 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028007 6.750509 7.502139 9.377112 11.220062 46 H 5.572229 4.981728 4.349426 6.058819 9.512651 47 H 9.767835 8.559947 8.846248 10.815684 13.321228 48 H 7.891042 7.263098 6.410659 8.124070 11.940108 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359892 0.000000 45 H 11.718487 9.246872 2.268858 10.115443 0.000000 46 H 8.534098 7.940621 4.799767 7.370414 4.300816 47 H 13.268958 11.108368 4.719279 11.245652 2.455906 48 H 10.578108 10.068705 6.354234 8.872751 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864702325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1455 742. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3059 1949. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000001165 -0.000000888 2 9 0.000000201 -0.000001215 -0.000000289 3 9 0.000000041 0.000000033 -0.000000091 4 8 -0.000000108 0.000000572 0.000000223 5 7 -0.000000085 -0.000000542 0.000001113 6 7 0.000000101 0.000000056 -0.000000558 7 7 -0.000000360 0.000000082 0.000001532 8 7 -0.000000364 -0.000000621 0.000002123 9 7 -0.000000204 0.000001620 0.000000059 10 6 0.000000038 -0.000000061 0.000000026 11 6 0.000000148 -0.000000201 -0.000000670 12 6 -0.000000007 -0.000000644 0.000000547 13 6 0.000000026 -0.000000055 0.000000019 14 6 0.000000175 0.000000378 -0.000001171 15 6 0.000000180 -0.000000444 -0.000000686 16 6 0.000000059 -0.000000619 -0.000000151 17 6 -0.000000097 0.000000550 0.000000082 18 6 0.000000138 -0.000000285 -0.000000586 19 6 0.000000125 -0.000000600 -0.000000196 20 6 -0.000000097 0.000000584 0.000000086 21 6 -0.000000212 -0.000000996 0.000001627 22 6 0.000000257 -0.000000987 -0.000000802 23 6 -0.000000019 0.000000002 -0.000000062 24 6 0.000000085 0.000000108 -0.000000432 25 6 -0.000000292 -0.000000130 0.000002067 26 6 0.000000165 -0.000000144 -0.000000575 27 6 -0.000000069 0.000000789 -0.000000260 28 6 0.000000027 0.000000216 -0.000000405 29 6 -0.000000129 0.000001179 -0.000000129 30 6 -0.000000064 0.000000879 -0.000000141 31 6 -0.000000106 0.000001313 -0.000000084 32 1 0.000000242 -0.000000647 -0.000000869 33 1 -0.000000052 -0.000000611 0.000000572 34 1 0.000000060 -0.000001136 0.000000373 35 1 0.000000095 0.000000836 -0.000001018 36 1 0.000000160 0.000000507 -0.000001204 37 1 0.000000283 0.000000262 -0.000001676 38 1 -0.000000203 0.000000569 0.000000716 39 1 -0.000000155 0.000000995 0.000000229 40 1 0.000000187 -0.000001051 -0.000000320 41 1 -0.000000157 0.000001051 0.000000184 42 1 -0.000000107 -0.000001473 0.000001443 43 1 0.000000314 -0.000001307 -0.000000855 44 1 -0.000000508 0.000000314 0.000002478 45 1 0.000000212 -0.000000659 -0.000000746 46 1 -0.000000091 0.000000985 -0.000000178 47 1 0.000000078 0.000000026 -0.000000508 48 1 -0.000000212 0.000001686 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -5.05D-11 DEPred=-1.81D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00241 0.00306 0.00476 0.00606 Eigenvalues --- 0.00669 0.00958 0.01245 0.01339 0.01459 Eigenvalues --- 0.01745 0.01837 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02247 0.02380 Eigenvalues --- 0.02444 0.02488 0.02803 0.02981 0.03793 Eigenvalues --- 0.04754 0.04888 0.05190 0.05523 0.05595 Eigenvalues --- 0.05625 0.05809 0.05972 0.06436 0.07159 Eigenvalues --- 0.07988 0.08142 0.08283 0.09424 0.12524 Eigenvalues --- 0.14627 0.15102 0.15326 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16029 0.16097 0.16115 0.16273 0.17296 Eigenvalues --- 0.18062 0.18705 0.19877 0.20797 0.21954 Eigenvalues --- 0.22407 0.22678 0.22995 0.23914 0.24063 Eigenvalues --- 0.24190 0.24383 0.24758 0.24977 0.25002 Eigenvalues --- 0.25183 0.25539 0.25767 0.25915 0.26472 Eigenvalues --- 0.26711 0.27667 0.28429 0.29211 0.30621 Eigenvalues --- 0.31395 0.31754 0.32727 0.34264 0.34431 Eigenvalues --- 0.34541 0.34641 0.34673 0.34831 0.35131 Eigenvalues --- 0.35225 0.35428 0.35448 0.35515 0.35537 Eigenvalues --- 0.35623 0.35677 0.35694 0.35941 0.36097 Eigenvalues --- 0.36141 0.40802 0.41188 0.41239 0.41907 Eigenvalues --- 0.42546 0.42944 0.43911 0.44124 0.45286 Eigenvalues --- 0.45531 0.46131 0.46509 0.46904 0.47134 Eigenvalues --- 0.47234 0.47945 0.48519 0.49341 0.50604 Eigenvalues --- 0.51492 0.53114 0.53468 0.54763 0.59397 Eigenvalues --- 0.62412 0.63703 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.23772953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55152115D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34178 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 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2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 -0.00000 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-0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.145213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754275 -1.797295 2.573582 2 9 0 -3.572543 -1.098412 1.758835 3 9 0 -7.054924 -1.117131 -1.393177 4 8 0 -0.881714 0.252786 -1.295749 5 7 0 -2.101984 2.062036 0.695726 6 7 0 1.546507 -1.029318 0.246041 7 7 0 -1.784169 2.764211 -0.427589 8 7 0 -3.431850 3.813252 0.716033 9 7 0 8.648441 1.035971 -1.643972 10 6 0 -1.568322 -0.225332 -0.156088 11 6 0 -0.895455 -1.586228 0.253986 12 6 0 -1.422381 0.808347 0.996999 13 6 0 -3.056918 -0.468015 -0.479523 14 6 0 -0.814776 -2.554204 -0.940785 15 6 0 0.474841 -1.414754 0.869826 16 6 0 -3.985583 -0.889113 0.476966 17 6 0 -3.549150 -0.279338 -1.777022 18 6 0 2.658877 -1.000629 1.069810 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888526 -0.492214 -2.102424 21 6 0 -3.085893 2.704594 1.356693 22 6 0 2.416887 -1.384963 2.367399 23 6 0 -5.756565 -0.906216 -1.100432 24 6 0 3.952182 -0.572674 0.505852 25 6 0 -2.612487 3.799580 -0.367566 26 6 0 5.139515 -0.612995 1.258994 27 6 0 4.011818 -0.108593 -0.820259 28 6 0 6.346339 -0.200661 0.711957 29 6 0 5.214495 0.305619 -1.377618 30 6 0 6.393539 0.263675 -0.614557 31 6 0 7.637189 0.689631 -1.183055 32 1 0 -1.540539 -2.025545 1.019929 33 1 0 -0.360865 1.019667 1.141202 34 1 0 -1.843044 0.425640 1.926030 35 1 0 -0.159449 -2.148569 -1.712264 36 1 0 -1.805395 -2.721173 -1.370680 37 1 0 -0.415387 -3.517964 -0.613595 38 1 0 -1.053942 1.213268 -1.363793 39 1 0 -2.850311 0.035656 -2.542275 40 1 0 -6.007809 -1.438516 0.982795 41 1 0 -5.257990 -0.342894 -3.110326 42 1 0 -3.505707 2.338479 2.282911 43 1 0 3.105257 -1.444859 3.197208 44 1 0 -2.617587 4.566493 -1.129485 45 1 0 5.127197 -0.974842 2.281471 46 1 0 3.099458 -0.077082 -1.403542 47 1 0 7.255315 -0.237397 1.302305 48 1 0 5.248257 0.663060 -2.401050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457982 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155482 3.644334 6.245177 2.954390 0.000000 6 N 2.575824 5.338351 8.756676 3.149153 4.803143 7 N 6.021466 4.785246 6.616497 2.806311 1.362311 8 N 7.242400 5.023114 6.471793 4.819479 2.199025 9 N 9.387918 12.864180 15.852268 9.568620 11.049825 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109556 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060991 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419446 2.830137 5.064065 15 C 1.768391 4.155926 7.868108 3.051335 4.331098 16 C 5.261829 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762245 3.700109 18 C 2.554118 6.270161 10.021867 4.438773 5.673241 19 C 6.562381 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041085 3.855048 6.157968 4.231456 1.348271 22 C 1.725343 6.027083 10.194551 5.194386 5.924229 23 C 7.528840 3.603095 1.347561 5.014540 5.039114 24 C 4.000226 7.646427 11.182984 5.224337 6.605352 25 C 7.163131 5.425275 6.705309 4.054238 2.100062 26 C 4.728746 8.739875 12.489696 6.597839 7.740308 27 C 4.998146 8.071803 11.127361 4.929842 6.662464 28 C 6.106232 10.014296 13.596520 7.515401 8.746098 29 C 6.318844 9.435077 12.351644 6.096987 7.804782 30 C 6.798024 10.334943 13.541567 7.307082 8.782076 31 C 8.226277 11.726462 14.804281 8.530841 10.013232 32 H 2.780666 2.352572 6.087425 3.314696 4.138677 33 H 3.351198 3.896486 7.469901 2.607321 2.077614 34 H 3.479487 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979488 2.541980 5.225042 36 H 4.791937 3.943353 5.489173 3.115002 5.218917 37 H 3.806167 4.631446 7.103182 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506359 4.508671 2.340159 3.892411 40 H 6.955940 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498190 42 H 5.944456 3.477261 6.168615 4.903291 2.136823 43 H 2.457690 6.839734 11.153848 6.242164 6.758039 44 H 8.098145 6.430045 7.215475 4.652845 3.141583 45 H 4.459171 8.716301 12.725068 7.100042 7.999893 46 H 4.927122 7.453814 10.207511 3.996269 6.003146 47 H 6.805362 10.871627 14.588437 8.555782 9.654760 48 H 7.141162 9.910294 12.472095 6.242320 8.097728 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644517 12.618095 0.000000 10 C 3.241953 3.009596 4.532493 10.401294 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571449 2.446578 3.625792 10.413836 1.555442 13 C 4.693936 3.474172 4.460849 11.858893 1.542539 14 C 3.051146 5.430344 7.080863 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577156 16 C 5.538683 4.360185 4.740887 12.954647 2.585443 17 C 5.533623 3.768198 4.793576 12.269025 2.560083 18 C 1.384480 6.013059 7.771458 6.883838 4.469130 19 C 6.874682 5.291303 5.304218 14.260783 3.879715 20 C 6.871202 4.800667 5.348144 13.630663 3.857876 21 C 6.052668 2.209458 1.326369 12.226319 3.629875 22 C 2.320389 6.532723 7.997260 7.796427 4.857429 23 C 7.427180 5.450200 5.565719 14.545505 4.347042 24 C 2.462376 6.701629 8.590951 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665129 4.163523 26 C 3.756208 7.885903 9.662026 4.843434 6.866426 27 C 2.839452 6.480791 8.552733 4.846318 5.620739 28 C 4.893070 8.728928 10.569980 3.518427 7.962158 29 C 4.227583 7.478538 9.562747 3.520844 6.912354 30 C 5.089811 8.553511 10.531297 2.596289 7.990028 31 C 6.487951 9.676601 11.657065 1.164055 9.307698 32 H 3.334850 5.009633 6.144994 10.967432 2.150478 33 H 2.939001 2.744145 4.173228 9.430008 2.165857 34 H 4.053188 3.318419 3.932469 11.099039 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087959 5.565906 7.049712 11.111863 2.785797 37 H 3.283498 6.432253 8.038264 10.195733 3.518522 38 H 3.792505 1.953236 4.091459 9.708046 1.947488 39 H 5.314215 3.612972 5.022449 11.577083 2.721304 40 H 7.601180 6.123008 5.855578 15.093993 4.741088 41 H 7.618238 5.377602 5.937117 14.051344 4.728107 42 H 6.404355 3.239097 2.153025 12.839012 4.034266 43 H 3.363297 7.400129 8.748584 7.766494 5.879981 44 H 7.109491 2.106055 2.153214 11.817473 5.001005 45 H 4.119136 8.311829 9.931451 5.643725 7.164735 46 H 2.457546 5.733694 7.892102 5.664618 4.833869 47 H 5.859464 9.680623 11.444080 3.498973 8.943356 48 H 4.855325 7.600289 9.745982 3.503353 7.231517 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588182 3.660792 1.400498 3.653917 4.948482 18 C 3.693477 4.464791 5.945959 4.303760 2.231930 19 C 4.457404 4.424210 2.458027 4.873542 5.848053 20 C 4.763837 4.828255 2.447280 4.711332 6.200891 21 C 4.942179 2.548020 3.665785 6.171818 5.466708 22 C 3.934289 4.629101 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211778 6.555222 24 C 4.958861 5.570849 7.078799 5.361259 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195005 6.719176 8.380034 6.637838 4.749048 27 C 5.236291 5.802906 7.086065 5.412167 4.131907 28 C 7.387362 7.839155 9.482212 7.717013 5.997786 29 C 6.600962 7.066800 8.355918 6.687414 5.520418 30 C 7.570068 7.998899 9.479702 7.746397 6.328626 31 C 8.947102 9.318935 10.779566 9.056317 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142485 35 H 2.173493 4.204576 3.569207 1.090492 2.758259 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893905 2.133381 3.662723 4.980235 40 H 5.166154 5.106343 3.433366 5.649116 6.483677 41 H 5.647670 5.736494 3.432418 5.416544 7.060866 42 H 5.131596 2.887061 3.963441 6.447610 5.650516 43 H 4.968726 5.515194 7.241891 5.806918 3.512365 44 H 6.537256 4.480415 5.095266 7.347793 7.023936 45 H 6.384107 6.908444 8.652151 6.941496 4.881669 46 H 4.580857 5.195537 6.237597 4.655266 3.721046 47 H 8.327867 8.745810 10.467581 8.690536 6.895509 48 H 7.060716 7.487673 8.599275 7.017373 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867628 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202734 2.429828 0.000000 21 C 3.807635 4.351853 6.842029 4.575432 5.043268 22 C 6.694119 7.347941 1.374776 8.045185 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846498 1.474391 9.300364 9.217792 25 C 4.958071 4.416047 7.272918 5.643121 5.158447 26 C 9.162708 9.209865 2.517859 10.531904 10.577112 27 C 8.139437 7.623175 2.489687 9.449124 9.000402 28 C 10.357499 10.204015 3.790169 11.720525 11.585678 29 C 9.460882 8.792222 3.771919 10.754303 10.160359 30 C 10.499834 10.025131 4.287570 11.830206 11.404828 31 C 11.846389 11.243927 5.719788 13.163002 12.614893 32 H 2.750368 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513160 3.633942 5.486129 5.771188 34 H 2.901523 4.137679 4.799443 4.180261 5.132822 35 H 4.584568 3.871472 4.123187 5.608476 5.025923 36 H 3.394623 3.027930 5.370846 4.179789 3.874197 37 H 4.565794 4.654324 4.315314 5.529671 5.601852 38 H 4.050052 2.936783 4.960725 5.112928 4.261253 39 H 3.355571 1.083148 6.668747 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976799 3.404631 1.083820 42 H 3.729486 4.830932 7.115009 4.422409 5.399646 43 H 7.615023 8.389430 2.218652 8.954004 9.638163 44 H 5.849422 4.976866 7.979400 6.433920 5.629768 45 H 9.290121 9.603858 2.749798 10.659841 10.943773 46 H 7.375196 6.662161 2.676662 8.641605 8.029238 47 H 11.289982 11.234789 4.665171 12.660992 12.614673 48 H 9.795714 8.869718 4.638924 11.036201 10.206772 21 22 23 24 25 21 C 0.000000 22 C 6.930122 0.000000 23 C 5.119365 8.891590 0.000000 24 C 7.810180 2.546036 9.846378 0.000000 25 C 2.096707 7.723608 5.706736 7.935637 0.000000 26 C 8.869796 3.039276 11.152463 1.406630 9.066975 27 C 7.939184 3.786039 9.804897 1.406236 7.704555 28 C 9.890561 4.425342 12.258175 2.431638 9.870555 29 C 9.062449 4.970898 11.041265 2.431521 8.630736 30 C 9.985166 5.236776 12.215962 2.813365 9.678436 31 C 11.202451 6.645391 13.488744 4.245598 10.742098 32 H 4.987558 4.229331 4.850124 5.704830 6.083280 33 H 3.211105 3.873204 6.152035 4.641292 3.882538 34 H 2.657527 4.649742 5.123374 6.049643 4.151638 35 H 6.444825 4.885106 5.765890 4.930415 6.573134 36 H 6.206222 5.795374 4.356472 6.425504 6.646643 37 H 7.052224 4.632256 5.965435 5.385495 7.644228 38 H 3.708628 5.720074 5.164905 5.634397 3.179707 39 H 4.730822 7.339375 3.378217 7.478973 4.353509 40 H 5.083576 8.537886 2.164787 10.008924 6.386653 41 H 5.827473 9.486575 2.146062 9.897312 5.628632 42 H 1.080815 6.996304 5.200137 8.200783 3.155580 43 H 7.676965 1.079826 9.863657 2.953199 8.538405 44 H 3.141188 8.543650 6.309087 8.499837 1.081065 45 H 9.047006 2.742510 11.397292 2.166847 9.471812 46 H 7.322239 4.049253 8.899915 2.149077 6.980549 47 H 10.751691 5.085442 13.248754 3.414299 10.791625 48 H 9.367313 5.911781 11.191976 3.414225 8.704258 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831952 6.155459 8.101105 7.537443 8.417937 33 H 5.738783 4.923480 6.830815 6.159461 7.019700 34 H 7.090827 6.488985 8.302543 7.793418 8.621028 35 H 6.266209 4.728282 7.210858 5.917288 7.068630 36 H 7.719544 6.400665 8.783002 7.644630 8.758056 37 H 6.542352 5.591661 7.647387 6.848291 7.788598 38 H 6.969444 5.263522 7.814863 6.333823 7.545068 39 H 8.871736 7.076366 9.758290 8.152937 9.445466 40 H 11.181261 10.267065 12.418961 11.599726 12.619128 41 H 11.281489 9.551368 12.218450 10.634649 11.931257 42 H 9.192359 8.492997 10.294558 9.673361 10.521178 43 H 2.930338 4.329839 4.269557 5.333113 5.316149 44 H 9.628320 8.117947 10.318364 8.919536 9.998989 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149538 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335465 3.267974 0.000000 34 H 9.980528 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268555 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103413 2.482274 4.865428 4.903052 1.774210 38 H 8.708767 4.050780 2.606307 3.473612 3.496213 39 H 10.595415 4.318952 4.553419 4.597001 3.563775 40 H 13.978766 4.505827 6.160822 4.659403 6.478490 41 H 13.079225 5.806010 6.626756 6.133301 5.586605 42 H 11.785404 4.949920 3.596219 2.559446 6.876952 43 H 6.654410 5.163445 4.723881 5.440620 5.937713 44 H 10.963274 7.016764 4.777948 5.204110 7.174548 45 H 4.590585 6.866890 5.949547 7.118424 6.728758 46 H 4.607328 5.585633 4.433105 5.980561 3.873867 47 H 2.679967 8.980215 7.720904 9.143784 8.229151 48 H 2.681645 8.063464 6.643566 8.310628 6.133757 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172474 4.719838 2.450007 0.000000 40 H 4.984410 6.176386 6.089272 4.956722 0.000000 41 H 4.539052 6.305992 4.811033 2.502579 4.303052 42 H 6.468375 7.227569 4.536044 5.386553 4.713439 43 H 6.827084 5.587031 6.720663 8.402522 9.378253 44 H 7.336751 8.394896 3.707291 4.751697 7.212175 45 H 8.027995 6.750490 7.502150 9.377114 11.220067 46 H 5.572242 4.981749 4.349404 6.058809 9.512645 47 H 9.767827 8.559934 8.846257 10.815684 13.321232 48 H 7.891052 7.263114 6.410642 8.124061 11.940102 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671664 0.000000 44 H 5.915872 4.171001 9.359892 0.000000 45 H 11.718487 9.246898 2.268861 10.115469 0.000000 46 H 8.534090 7.940596 4.799765 7.370380 4.300816 47 H 13.268957 11.108389 4.719280 11.245673 2.455907 48 H 10.578101 10.068684 6.354232 8.872720 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623304 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865793002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3279 568. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3551 236. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000001242 -0.000000948 2 9 0.000000181 -0.000001205 -0.000000299 3 9 -0.000000054 0.000000024 -0.000000112 4 8 -0.000000138 0.000000543 0.000000217 5 7 -0.000000273 -0.000000525 0.000001254 6 7 0.000000051 -0.000000029 -0.000000538 7 7 -0.000000222 -0.000000013 0.000001582 8 7 -0.000000320 -0.000000715 0.000002147 9 7 -0.000000266 0.000001601 0.000000081 10 6 -0.000000019 -0.000000121 0.000000059 11 6 0.000000151 -0.000000173 -0.000000671 12 6 -0.000000032 -0.000000616 0.000000497 13 6 -0.000000045 -0.000000060 -0.000000063 14 6 0.000000174 0.000000364 -0.000001173 15 6 0.000000139 -0.000000364 -0.000000692 16 6 0.000000197 -0.000000592 -0.000000190 17 6 -0.000000047 0.000000551 0.000000196 18 6 0.000000235 -0.000000263 -0.000000548 19 6 0.000000081 -0.000000609 -0.000000183 20 6 -0.000000064 0.000000595 0.000000070 21 6 -0.000000059 -0.000000971 0.000001508 22 6 0.000000237 -0.000000951 -0.000000776 23 6 0.000000067 0.000000009 -0.000000043 24 6 0.000000046 0.000000123 -0.000000516 25 6 -0.000000468 -0.000000013 0.000002108 26 6 0.000000073 -0.000000157 -0.000000555 27 6 -0.000000037 0.000000769 -0.000000227 28 6 0.000000041 0.000000222 -0.000000352 29 6 -0.000000202 0.000001142 -0.000000122 30 6 -0.000000141 0.000000894 -0.000000216 31 6 0.000000075 0.000001365 -0.000000151 32 1 0.000000267 -0.000000647 -0.000000877 33 1 -0.000000042 -0.000000597 0.000000578 34 1 0.000000061 -0.000001121 0.000000346 35 1 0.000000091 0.000000834 -0.000001011 36 1 0.000000174 0.000000506 -0.000001202 37 1 0.000000283 0.000000257 -0.000001685 38 1 -0.000000190 0.000000590 0.000000697 39 1 -0.000000165 0.000000995 0.000000236 40 1 0.000000181 -0.000001057 -0.000000306 41 1 -0.000000167 0.000001053 0.000000180 42 1 -0.000000088 -0.000001443 0.000001393 43 1 0.000000328 -0.000001302 -0.000000855 44 1 -0.000000500 0.000000319 0.000002464 45 1 0.000000218 -0.000000647 -0.000000706 46 1 -0.000000070 0.000000967 -0.000000178 47 1 0.000000126 0.000000044 -0.000000474 48 1 -0.000000195 0.000001669 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000030 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 3.87D-11 DEPred=-1.15D-12 R=-3.38D+01 Trust test=-3.38D+01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00241 0.00317 0.00479 0.00584 Eigenvalues --- 0.00680 0.00956 0.01235 0.01341 0.01461 Eigenvalues --- 0.01745 0.01826 0.01897 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02105 0.02122 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02376 Eigenvalues --- 0.02444 0.02491 0.02795 0.02972 0.03794 Eigenvalues --- 0.04756 0.04881 0.05191 0.05523 0.05596 Eigenvalues --- 0.05624 0.05804 0.05949 0.06439 0.07147 Eigenvalues --- 0.07959 0.08145 0.08272 0.09416 0.12483 Eigenvalues --- 0.14600 0.14988 0.15333 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16024 0.16094 0.16113 0.16276 0.17295 Eigenvalues --- 0.18064 0.18667 0.19834 0.20634 0.21952 Eigenvalues --- 0.22406 0.22669 0.22965 0.23916 0.24051 Eigenvalues --- 0.24195 0.24384 0.24753 0.24969 0.25001 Eigenvalues --- 0.25189 0.25499 0.25765 0.25899 0.26470 Eigenvalues --- 0.26717 0.27665 0.28403 0.29198 0.30635 Eigenvalues --- 0.31413 0.31738 0.32648 0.34174 0.34428 Eigenvalues --- 0.34542 0.34643 0.34674 0.34823 0.35133 Eigenvalues --- 0.35226 0.35430 0.35451 0.35508 0.35536 Eigenvalues --- 0.35623 0.35675 0.35692 0.35932 0.36093 Eigenvalues --- 0.36117 0.40845 0.41205 0.41254 0.41902 Eigenvalues --- 0.42528 0.42939 0.43850 0.44200 0.45288 Eigenvalues --- 0.45539 0.46113 0.46469 0.46869 0.47137 Eigenvalues --- 0.47184 0.47952 0.48528 0.49378 0.50617 Eigenvalues --- 0.51483 0.53158 0.53476 0.54750 0.59301 Eigenvalues --- 0.62281 0.63672 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.57416575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92685083D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 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2.10507 A59 2.25057 -0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 -0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 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0.00000 0.00000 3.13868 D30 -0.91058 0.00000 0.00000 0.00000 0.00000 -0.91057 D31 1.26166 0.00000 0.00000 0.00000 0.00000 1.26167 D32 -2.97388 -0.00000 0.00000 0.00000 0.00000 -2.97388 D33 -2.97829 -0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.80605 0.00000 0.00000 0.00000 0.00000 -0.80604 D35 1.24159 -0.00000 0.00000 0.00000 0.00000 1.24160 D36 1.18370 -0.00000 0.00000 0.00000 0.00000 1.18370 D37 -2.92724 0.00000 0.00000 0.00000 0.00000 -2.92724 D38 -0.87960 -0.00000 0.00000 0.00000 0.00000 -0.87960 D39 1.15526 0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 -0.00000 0.00000 -0.00000 -0.00000 -0.93075 D41 -3.03058 0.00000 0.00000 -0.00000 -0.00000 -3.03058 D42 -3.08121 0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 -0.00000 0.00000 0.00000 0.00000 1.11597 D44 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D45 -0.97218 0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 0.00000 0.00000 0.00000 0.00000 -3.05819 D47 1.12517 0.00000 0.00000 0.00000 0.00000 1.12517 D48 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0.00000 -0.00809 D85 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D86 -3.13675 -0.00000 0.00000 -0.00001 -0.00001 -3.13677 D87 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D88 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00082 D89 -3.05936 -0.00000 0.00000 -0.00008 -0.00008 -3.05944 D90 0.08314 -0.00000 0.00000 -0.00008 -0.00008 0.08305 D91 0.08641 -0.00000 0.00000 -0.00009 -0.00009 0.08632 D92 -3.05429 -0.00000 0.00000 -0.00009 -0.00009 -3.05438 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D100 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D102 0.01103 -0.00000 0.00000 -0.00001 -0.00001 0.01102 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D112 -0.00519 0.00000 0.00000 0.00001 0.00001 -0.00518 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00130 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.641282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797320 2.573565 2 9 0 -3.572539 -1.098424 1.758829 3 9 0 -7.054929 -1.117113 -1.393172 4 8 0 -0.881717 0.252793 -1.295752 5 7 0 -2.101981 2.062031 0.695741 6 7 0 1.546507 -1.029320 0.246032 7 7 0 -1.784169 2.764213 -0.427570 8 7 0 -3.431843 3.813249 0.716066 9 7 0 8.648444 1.035965 -1.643969 10 6 0 -1.568322 -0.225332 -0.156092 11 6 0 -0.895455 -1.586232 0.253971 12 6 0 -1.422377 0.808338 0.997002 13 6 0 -3.056920 -0.468011 -0.479525 14 6 0 -0.814777 -2.554199 -0.940808 15 6 0 0.474840 -1.414763 0.869812 16 6 0 -3.985582 -0.889115 0.476964 17 6 0 -3.549155 -0.279323 -1.777021 18 6 0 2.658876 -1.000634 1.069804 19 6 0 -5.327528 -1.114223 0.205051 20 6 0 -4.888532 -0.492194 -2.102421 21 6 0 -3.085885 2.704585 1.356717 22 6 0 2.416884 -1.384981 2.367389 23 6 0 -5.756569 -0.906203 -1.100430 24 6 0 3.952181 -0.572674 0.505850 25 6 0 -2.612485 3.799583 -0.367537 26 6 0 5.139496 -0.612904 1.259024 27 6 0 4.011836 -0.108679 -0.820291 28 6 0 6.346321 -0.200572 0.711989 29 6 0 5.214513 0.305530 -1.377649 30 6 0 6.393540 0.263672 -0.614557 31 6 0 7.637192 0.689627 -1.183054 32 1 0 -1.540540 -2.025553 1.019911 33 1 0 -0.360861 1.019657 1.141204 34 1 0 -1.843039 0.425625 1.926032 35 1 0 -0.159450 -2.148559 -1.712283 36 1 0 -1.805396 -2.721164 -1.370704 37 1 0 -0.415389 -3.517962 -0.613624 38 1 0 -1.053944 1.213276 -1.363789 39 1 0 -2.850317 0.035676 -2.542273 40 1 0 -6.007808 -1.438519 0.982794 41 1 0 -5.257998 -0.342865 -3.110320 42 1 0 -3.505694 2.338465 2.282934 43 1 0 3.105254 -1.444892 3.197197 44 1 0 -2.617588 4.566502 -1.129450 45 1 0 5.127165 -0.974674 2.281529 46 1 0 3.099489 -0.077235 -1.403597 47 1 0 7.255284 -0.237238 1.302363 48 1 0 5.248289 0.662902 -2.401105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457976 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674510 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245175 2.954391 0.000000 6 N 2.575824 5.338349 8.756678 3.149157 4.803140 7 N 6.021468 4.785246 6.616494 2.806312 1.362311 8 N 7.242399 5.023114 6.471793 4.819481 2.199025 9 N 9.387920 12.864179 15.852274 9.568625 11.049828 10 C 3.913645 2.906218 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743369 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922448 4.124630 6.419451 2.830136 5.064066 15 C 1.768391 4.155924 7.868108 3.051338 4.331097 16 C 5.261825 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270156 10.021868 4.438776 5.673235 19 C 6.562377 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855049 6.157969 4.231458 1.348271 22 C 1.725343 6.027077 10.194549 5.194389 5.924225 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646423 11.182986 5.224340 6.605346 25 C 7.163132 5.425275 6.705306 4.054240 2.100062 26 C 4.728746 8.739857 12.489691 6.597827 7.740255 27 C 4.998148 8.071815 11.127373 4.929867 6.662513 28 C 6.106233 10.014280 13.596517 7.515391 8.746053 29 C 6.318846 9.435087 12.351655 6.097008 7.804827 30 C 6.798025 10.334941 13.541571 7.307086 8.782075 31 C 8.226279 11.726461 14.804286 8.530846 10.013234 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351200 3.896487 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980019 6.979495 2.541980 5.225043 36 H 4.791936 3.943356 5.489179 3.114999 5.218918 37 H 3.806166 4.631446 7.103187 3.860227 5.974558 38 H 5.275992 4.630121 6.437654 0.978171 2.461793 39 H 6.521100 4.506358 4.508672 2.340158 3.892410 40 H 6.955934 2.578454 2.616292 5.859105 5.252783 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944451 3.477263 6.168617 4.903293 2.136823 43 H 2.457689 6.839727 11.153845 6.242168 6.758039 44 H 8.098147 6.430045 7.215471 4.652847 3.141583 45 H 4.459172 8.716271 12.725059 7.100019 7.999802 46 H 4.927124 7.453840 10.207530 3.996317 6.003246 47 H 6.805362 10.871603 14.588430 8.555765 9.654689 48 H 7.141163 9.910315 12.472112 6.242353 8.097807 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960989 2.263451 0.000000 9 N 7.633808 10.644524 12.618099 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571445 2.446578 3.625792 10.413836 1.555442 13 C 4.693936 3.474172 4.460851 11.858897 1.542539 14 C 3.051148 5.430344 7.080865 10.145751 2.570453 15 C 1.298514 4.924446 6.528240 8.895672 2.577157 16 C 5.538682 4.360185 4.740888 12.954649 2.585443 17 C 5.533625 3.768196 4.793577 12.269031 2.560083 18 C 1.384481 6.013056 7.771451 6.883839 4.469129 19 C 6.874682 5.291302 5.304219 14.260785 3.879714 20 C 6.871205 4.800665 5.348144 13.630670 3.857876 21 C 6.052663 2.209458 1.326369 12.226320 3.629877 22 C 2.320389 6.532722 7.997254 7.796430 4.857428 23 C 7.427182 5.450198 5.565719 14.545510 4.347042 24 C 2.462376 6.701626 8.590944 5.409652 5.570885 25 C 6.402499 1.327292 1.358576 11.665136 4.163523 26 C 3.756212 7.885852 9.661961 4.843435 6.866410 27 C 2.839449 6.480849 8.552793 4.846318 5.620758 28 C 4.893072 8.728884 10.569923 3.518428 7.962145 29 C 4.227580 7.478591 9.562803 3.520844 6.912371 30 C 5.089811 8.553513 10.531296 2.596290 7.990029 31 C 6.487951 9.676606 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938995 2.744146 4.173228 9.430007 2.165857 34 H 4.053182 3.318418 3.932468 11.099038 2.198739 35 H 2.828071 5.331560 7.221398 9.366155 2.847008 36 H 4.087961 5.565906 7.049715 11.111862 2.785796 37 H 3.283502 6.432254 8.038265 10.195732 3.518522 38 H 3.792507 1.953238 4.091461 9.708053 1.947488 39 H 5.314219 3.612970 5.022450 11.577091 2.721304 40 H 7.601180 6.123006 5.855578 15.093995 4.741088 41 H 7.618242 5.377599 5.937117 14.051352 4.728106 42 H 6.404349 3.239096 2.153025 12.839010 4.034268 43 H 3.363297 7.400133 8.748582 7.766499 5.879982 44 H 7.109491 2.106055 2.153214 11.817483 5.001005 45 H 4.119143 8.311740 9.931338 5.643724 7.164709 46 H 2.457539 5.733809 7.892219 5.664618 4.833907 47 H 5.859467 9.680551 11.443988 3.498973 8.943335 48 H 4.855321 7.600382 9.746083 3.503353 7.231544 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097122 0.000000 15 C 1.512075 2.925370 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851829 4.508437 17 C 3.588183 3.660791 1.400498 3.653921 4.948483 18 C 3.693478 4.464785 5.945959 4.303764 2.231930 19 C 4.457405 4.424210 2.458027 4.873546 5.848052 20 C 4.763839 4.828254 2.447280 4.711336 6.200892 21 C 4.942180 2.548020 3.665787 6.171820 5.466706 22 C 3.934289 4.629097 6.237650 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211783 6.555223 24 C 4.958862 5.570843 7.078800 5.361263 3.596315 25 C 5.686955 3.496551 4.292135 6.628042 6.184822 26 C 6.195009 6.719134 8.380023 6.637865 4.749051 27 C 5.236287 5.802943 7.086081 5.412142 4.131905 28 C 7.387365 7.839120 9.482203 7.717035 5.997788 29 C 6.600959 7.066831 8.355932 6.687392 5.520416 30 C 7.570069 7.998896 9.479704 7.746397 6.328626 31 C 8.947103 9.318934 10.779569 9.056316 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160920 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142482 35 H 2.173493 4.204575 3.569211 1.090492 2.758260 36 H 2.180741 4.267332 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423438 2.760536 3.798681 3.772631 39 H 3.777704 3.893904 2.133381 3.662726 4.980238 40 H 5.166154 5.106343 3.433366 5.649120 6.483676 41 H 5.647672 5.736493 3.432418 5.416549 7.060868 42 H 5.131596 2.887061 3.963444 6.447612 5.650513 43 H 4.968725 5.515193 7.241890 5.806917 3.512364 44 H 6.537256 4.480415 5.095266 7.347795 7.023937 45 H 6.384117 6.908374 8.652131 6.941543 4.881675 46 H 4.580849 5.195612 6.237626 4.655212 3.721042 47 H 8.327872 8.745757 10.467565 8.690569 6.895512 48 H 7.060710 7.487728 8.599298 7.017334 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671785 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351854 6.842021 4.575434 5.043269 22 C 6.694114 7.347941 1.374776 8.045181 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944120 7.846502 1.474392 9.300363 9.217795 25 C 4.958071 4.416046 7.272914 5.643120 5.158445 26 C 9.162694 9.209859 2.517860 10.531894 10.577109 27 C 8.139450 7.623190 2.489687 9.449136 9.000416 28 C 10.357488 10.204010 3.790170 11.720517 11.585675 29 C 9.460894 8.792237 3.771919 10.754314 10.160373 30 C 10.499834 10.025136 4.287570 11.830207 11.404833 31 C 11.846391 11.243933 5.719789 13.163004 12.614900 32 H 2.750367 3.860918 4.322966 3.979422 4.827960 33 H 4.150088 4.513159 3.633935 5.486129 5.771187 34 H 2.901522 4.137678 4.799435 4.180260 5.132821 35 H 4.584571 3.871477 4.123190 5.608481 5.025929 36 H 3.394627 3.027933 5.370849 4.179794 3.874202 37 H 4.565796 4.654327 4.315319 5.529674 5.601855 38 H 4.050052 2.936782 4.960726 5.112928 4.261252 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729490 4.830935 7.114998 4.422412 5.399649 43 H 7.615019 8.389431 2.218653 8.953999 9.638163 44 H 5.849421 4.976864 7.979397 6.433918 5.629766 45 H 9.290099 9.603846 2.749800 10.659824 10.943764 46 H 7.375221 6.662188 2.676662 8.641627 8.029260 47 H 11.289964 11.234779 4.665171 12.660977 12.614666 48 H 9.795735 8.869740 4.638924 11.036219 10.206792 21 22 23 24 25 21 C 0.000000 22 C 6.930114 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810171 2.546037 9.846380 0.000000 25 C 2.096707 7.723605 5.706734 7.935633 0.000000 26 C 8.869734 3.039275 11.152456 1.406630 9.066916 27 C 7.939236 3.786042 9.804909 1.406236 7.704617 28 C 9.890507 4.425342 12.258170 2.431638 9.870503 29 C 9.062496 4.970902 11.041277 2.431521 8.630796 30 C 9.985163 5.236779 12.215966 2.813365 9.678439 31 C 11.202450 6.645393 13.488748 4.245599 10.742103 32 H 4.987559 4.229330 4.850123 5.704831 6.083280 33 H 3.211104 3.873200 6.152034 4.641284 3.882538 34 H 2.657526 4.649735 5.123373 6.049635 4.151638 35 H 6.444827 4.885107 5.765896 4.930419 6.573136 36 H 6.206225 5.795375 4.356478 6.425507 6.646644 37 H 7.052225 4.632259 5.965439 5.385500 7.644230 38 H 3.708630 5.720077 5.164903 5.634399 3.179709 39 H 4.730824 7.339377 3.378217 7.478978 4.353509 40 H 5.083577 8.537881 2.164787 10.008922 6.386651 41 H 5.827474 9.486576 2.146062 9.897317 5.628630 42 H 1.080815 6.996294 5.200140 8.200772 3.155580 43 H 7.676961 1.079826 9.863655 2.953201 8.538407 44 H 3.141188 8.543649 6.309084 8.499835 1.081065 45 H 9.046901 2.742507 11.397280 2.166847 9.471708 46 H 7.322343 4.049257 8.899936 2.149077 6.980672 47 H 10.751607 5.085440 13.248745 3.414299 10.791541 48 H 9.367399 5.911786 11.191995 3.414225 8.704363 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831957 6.155455 8.101108 7.537439 8.417937 33 H 5.738734 4.923523 6.830774 6.159496 7.019697 34 H 7.090785 6.489015 8.302508 7.793444 8.621024 35 H 6.266238 4.728254 7.210881 5.917264 7.068631 36 H 7.719569 6.400641 8.783023 7.644609 8.758057 37 H 6.542394 5.591622 7.647422 6.848257 7.788599 38 H 6.969418 5.263562 7.814842 6.333858 7.545073 39 H 8.871732 7.076383 9.758288 8.152954 9.445473 40 H 11.181249 10.267076 12.418951 11.599736 12.619129 41 H 11.281488 9.551382 12.218450 10.634663 11.931264 42 H 9.192295 8.493043 10.294503 9.673403 10.521172 43 H 2.930334 4.329845 4.269556 5.333120 5.316153 44 H 9.628261 8.118014 10.318312 8.919601 9.998994 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335463 3.267975 0.000000 34 H 9.980525 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268553 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557649 1.775864 37 H 9.103413 2.482274 4.865427 4.903051 1.774210 38 H 8.708773 4.050780 2.606308 3.473612 3.496212 39 H 10.595422 4.318951 4.553418 4.597001 3.563780 40 H 13.978767 4.505826 6.160822 4.659402 6.478494 41 H 13.079233 5.806010 6.626755 6.133300 5.586612 42 H 11.785400 4.949921 3.596218 2.559445 6.876954 43 H 6.654414 5.163443 4.723882 5.440616 5.937713 44 H 10.963282 7.016764 4.777949 5.204109 7.174550 45 H 4.590585 6.866899 5.949464 7.118353 6.728807 46 H 4.607328 5.585625 4.433193 5.980625 3.873803 47 H 2.679967 8.980220 7.720843 9.143731 8.229187 48 H 2.681645 8.063457 6.643628 8.310676 6.133713 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005564 4.832712 0.000000 39 H 3.172475 4.719840 2.450004 0.000000 40 H 4.984415 6.176389 6.089271 4.956722 0.000000 41 H 4.539057 6.305996 4.811031 2.502579 4.303052 42 H 6.468379 7.227570 4.536046 5.386555 4.713442 43 H 6.827083 5.587030 6.720668 8.402525 9.378247 44 H 7.336752 8.394897 3.707292 4.751696 7.212173 45 H 8.028040 6.750565 7.502105 9.377104 11.220048 46 H 5.572193 4.981669 4.349484 6.058838 9.512665 47 H 9.767860 8.559987 8.846221 10.815677 13.321216 48 H 7.891014 7.263055 6.410701 8.124085 11.940120 41 42 43 44 45 41 H 0.000000 42 H 6.272742 0.000000 43 H 10.532959 7.671656 0.000000 44 H 5.915868 4.171001 9.359896 0.000000 45 H 11.718482 9.246791 2.268849 10.115364 0.000000 46 H 8.534111 7.940690 4.799774 7.370509 4.300817 47 H 13.268954 11.108304 4.719277 11.245586 2.455905 48 H 10.578120 10.068762 6.354241 8.872836 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863999827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2506 2122. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3551 236. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000321 -0.000001181 -0.000000797 2 9 0.000000215 -0.000001227 -0.000000246 3 9 -0.000000027 0.000000022 -0.000000112 4 8 -0.000000110 0.000000615 0.000000250 5 7 -0.000000104 -0.000000469 0.000001195 6 7 0.000000075 0.000000021 -0.000000516 7 7 -0.000000400 -0.000000074 0.000001542 8 7 -0.000000324 -0.000000652 0.000002094 9 7 -0.000000227 0.000001622 0.000000071 10 6 -0.000000035 -0.000000052 0.000000048 11 6 0.000000211 -0.000000272 -0.000000751 12 6 -0.000000042 -0.000000560 0.000000492 13 6 0.000000003 -0.000000060 0.000000051 14 6 0.000000141 0.000000447 -0.000001141 15 6 0.000000182 -0.000000361 -0.000000782 16 6 0.000000189 -0.000000577 -0.000000236 17 6 -0.000000115 0.000000545 0.000000088 18 6 0.000000255 -0.000000284 -0.000000555 19 6 -0.000000033 -0.000000610 -0.000000293 20 6 -0.000000077 0.000000581 0.000000090 21 6 -0.000000153 -0.000001091 0.000001549 22 6 0.000000212 -0.000000955 -0.000000843 23 6 0.000000105 0.000000006 0.000000022 24 6 0.000000023 0.000000097 -0.000000544 25 6 -0.000000289 -0.000000008 0.000002070 26 6 0.000000076 -0.000000135 -0.000000595 27 6 -0.000000024 0.000000759 -0.000000143 28 6 0.000000067 0.000000249 -0.000000530 29 6 -0.000000092 0.000001184 -0.000000050 30 6 -0.000000101 0.000000885 -0.000000166 31 6 -0.000000117 0.000001296 -0.000000078 32 1 0.000000219 -0.000000691 -0.000000848 33 1 -0.000000041 -0.000000600 0.000000567 34 1 0.000000069 -0.000001149 0.000000385 35 1 0.000000097 0.000000831 -0.000001011 36 1 0.000000153 0.000000510 -0.000001212 37 1 0.000000296 0.000000254 -0.000001678 38 1 -0.000000168 0.000000543 0.000000735 39 1 -0.000000173 0.000000982 0.000000235 40 1 0.000000204 -0.000001050 -0.000000304 41 1 -0.000000152 0.000001047 0.000000199 42 1 -0.000000128 -0.000001477 0.000001453 43 1 0.000000316 -0.000001293 -0.000000862 44 1 -0.000000515 0.000000326 0.000002469 45 1 0.000000217 -0.000000700 -0.000000722 46 1 -0.000000093 0.000001003 -0.000000173 47 1 0.000000095 0.000000012 -0.000000501 48 1 -0.000000204 0.000001690 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -3.59D-11 DEPred=-1.64D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00308 0.00476 0.00604 Eigenvalues --- 0.00670 0.00957 0.01242 0.01342 0.01459 Eigenvalues --- 0.01745 0.01837 0.01899 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02122 0.02130 Eigenvalues --- 0.02132 0.02146 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02247 0.02380 Eigenvalues --- 0.02444 0.02493 0.02806 0.02986 0.03793 Eigenvalues --- 0.04747 0.04878 0.05190 0.05523 0.05591 Eigenvalues --- 0.05624 0.05811 0.05952 0.06439 0.07152 Eigenvalues --- 0.07948 0.08142 0.08277 0.09418 0.12500 Eigenvalues --- 0.14589 0.15044 0.15325 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16025 0.16094 0.16113 0.16273 0.17296 Eigenvalues --- 0.18049 0.18688 0.19916 0.20818 0.21952 Eigenvalues --- 0.22406 0.22678 0.22961 0.23923 0.24047 Eigenvalues --- 0.24177 0.24385 0.24759 0.24984 0.25001 Eigenvalues --- 0.25190 0.25528 0.25765 0.25905 0.26453 Eigenvalues --- 0.26714 0.27676 0.28412 0.29163 0.30633 Eigenvalues --- 0.31396 0.31754 0.32737 0.34229 0.34428 Eigenvalues --- 0.34541 0.34642 0.34676 0.34828 0.35132 Eigenvalues --- 0.35231 0.35429 0.35453 0.35512 0.35537 Eigenvalues --- 0.35622 0.35673 0.35693 0.35938 0.36096 Eigenvalues --- 0.36137 0.40831 0.41187 0.41216 0.41891 Eigenvalues --- 0.42527 0.42912 0.43907 0.44164 0.45286 Eigenvalues --- 0.45544 0.46120 0.46487 0.46914 0.47139 Eigenvalues --- 0.47229 0.47956 0.48549 0.49351 0.50599 Eigenvalues --- 0.51490 0.53139 0.53473 0.54752 0.59340 Eigenvalues --- 0.62263 0.63698 1.25525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.59622199D-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: 0.44904 0.55096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 -0.00000 0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 -0.00000 -0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 R47 2.65739 -0.00000 -0.00000 0.00000 -0.00000 2.65739 R48 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 -0.00000 0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 -0.00000 -0.00000 0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 -0.00000 0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 0.00000 -0.00000 1.95480 A22 1.89033 0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.94180 0.00000 0.00000 -0.00000 0.00000 1.94180 A26 1.90794 -0.00000 -0.00000 0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 -0.00000 -0.00000 0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 -0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 -0.00000 0.00000 2.10722 A38 2.19682 0.00000 -0.00000 0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 -0.00000 0.00000 -0.00000 2.08106 A40 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 -0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A45 1.99805 -0.00000 0.00000 -0.00000 0.00000 1.99805 A46 2.07510 -0.00000 0.00000 -0.00000 0.00000 2.07510 A47 2.21002 0.00000 -0.00000 0.00000 -0.00000 2.21002 A48 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 -0.00000 -0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 -0.00000 0.00000 -0.00000 2.12154 A53 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 -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 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.699469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797305 2.573575 2 9 0 -3.572541 -1.098419 1.758832 3 9 0 -7.054927 -1.117123 -1.393175 4 8 0 -0.881716 0.252790 -1.295750 5 7 0 -2.101983 2.062034 0.695733 6 7 0 1.546507 -1.029319 0.246037 7 7 0 -1.784168 2.764212 -0.427580 8 7 0 -3.431847 3.813251 0.716047 9 7 0 8.648443 1.035968 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253979 12 6 0 -1.422380 0.808343 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814776 -2.554201 -0.940796 15 6 0 0.474840 -1.414758 0.869820 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549153 -0.279330 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114226 0.205051 20 6 0 -4.888529 -0.492205 -2.102422 21 6 0 -3.085891 2.704590 1.356703 22 6 0 2.416886 -1.384970 2.367395 23 6 0 -5.756567 -0.906211 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367553 26 6 0 5.139507 -0.612954 1.259007 27 6 0 4.011826 -0.108632 -0.820273 28 6 0 6.346331 -0.200621 0.711972 29 6 0 5.214503 0.305578 -1.377632 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689628 -1.183055 32 1 0 -1.540539 -2.025549 1.019921 33 1 0 -0.360864 1.019663 1.141204 34 1 0 -1.843043 0.425633 1.926031 35 1 0 -0.159449 -2.148564 -1.712273 36 1 0 -1.805395 -2.721169 -1.370691 37 1 0 -0.415388 -3.517962 -0.613609 38 1 0 -1.053942 1.213272 -1.363790 39 1 0 -2.850314 0.035666 -2.542273 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257994 -0.342880 -3.110323 42 1 0 -3.505703 2.338473 2.282920 43 1 0 3.105256 -1.444873 3.197203 44 1 0 -2.617586 4.566498 -1.129469 45 1 0 5.127183 -0.974767 2.281497 46 1 0 3.099472 -0.077151 -1.403567 47 1 0 7.255301 -0.237326 1.302331 48 1 0 5.248272 0.662988 -2.401075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021467 4.785247 6.616497 2.806311 1.362311 8 N 7.242400 5.023116 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973100 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124628 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507861 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163131 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739867 12.489694 6.597834 7.740285 27 C 4.998147 8.071809 11.127367 4.929854 6.662487 28 C 6.106232 10.014289 13.596519 7.515397 8.746079 29 C 6.318845 9.435082 12.351649 6.096997 7.804803 30 C 6.798024 10.334943 13.541569 7.307084 8.782077 31 C 8.226278 11.726462 14.804284 8.530844 10.013234 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368748 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943353 5.489176 3.115001 5.218918 37 H 3.806167 4.631445 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498188 42 H 5.944455 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758039 44 H 8.098146 6.430047 7.215475 4.652845 3.141583 45 H 4.459172 8.716287 12.725065 7.100032 7.999853 46 H 4.927123 7.453826 10.207520 3.996291 6.003192 47 H 6.805362 10.871616 14.588434 8.555775 9.654729 48 H 7.141162 9.910304 12.472103 6.242335 8.097765 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644520 12.618097 0.000000 10 C 3.241953 3.009596 4.532493 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413838 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051147 5.430343 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260784 3.879714 20 C 6.871204 4.800667 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997257 7.796429 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665132 4.163523 26 C 3.756210 7.885880 9.661998 4.843435 6.866419 27 C 2.839451 6.480818 8.552761 4.846318 5.620749 28 C 4.893071 8.728908 10.569955 3.518428 7.962153 29 C 4.227582 7.478562 9.562773 3.520844 6.912362 30 C 5.089811 8.553512 10.531298 2.596290 7.990029 31 C 6.487951 9.676604 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150477 33 H 2.938999 2.744145 4.173228 9.430009 2.165857 34 H 4.053186 3.318418 3.932469 11.099040 2.198739 35 H 2.828069 5.331558 7.221396 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038265 10.195732 3.518522 38 H 3.792505 1.953236 4.091459 9.708049 1.947488 39 H 5.314217 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404354 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400130 8.748584 7.766496 5.879981 44 H 7.109490 2.106055 2.153214 11.817477 5.001005 45 H 4.119140 8.311789 9.931401 5.643725 7.164724 46 H 2.457543 5.733746 7.892155 5.664618 4.833887 47 H 5.859466 9.680591 11.444039 3.498973 8.943347 48 H 4.855323 7.600331 9.746028 3.503353 7.231530 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629100 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719158 8.380030 6.637850 4.749049 27 C 5.236289 5.802924 7.086073 5.412155 4.131906 28 C 7.387363 7.839140 9.482209 7.717022 5.997787 29 C 6.600961 7.066815 8.355925 6.687404 5.520417 30 C 7.570069 7.998899 9.479703 7.746396 6.328626 31 C 8.947103 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736493 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384112 6.908414 8.652142 6.941517 4.881671 46 H 4.580854 5.195572 6.237610 4.655241 3.721044 47 H 8.327869 8.745787 10.467574 8.690551 6.895510 48 H 7.060713 7.487699 8.599286 7.017355 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842026 4.575434 5.043268 22 C 6.694117 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300364 9.217794 25 C 4.958073 4.416047 7.272916 5.643123 5.158447 26 C 9.162702 9.209863 2.517859 10.531900 10.577111 27 C 8.139443 7.623182 2.489687 9.449129 9.000409 28 C 10.357495 10.204013 3.790169 11.720522 11.585677 29 C 9.460888 8.792229 3.771919 10.754309 10.160366 30 C 10.499834 10.025134 4.287570 11.830207 11.404831 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132820 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027932 5.370847 4.179791 3.874200 37 H 4.565795 4.654326 4.315316 5.529672 5.601854 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115005 4.422410 5.399646 43 H 7.615021 8.389431 2.218653 8.954001 9.638164 44 H 5.849423 4.976865 7.979398 6.433922 5.629768 45 H 9.290111 9.603853 2.749799 10.659834 10.943769 46 H 7.375207 6.662174 2.676662 8.641615 8.029248 47 H 11.289974 11.234785 4.665171 12.660986 12.614670 48 H 9.795724 8.869729 4.638924 11.036210 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935635 0.000000 26 C 8.869769 3.039275 11.152460 1.406630 9.066949 27 C 7.939208 3.786040 9.804903 1.406236 7.704583 28 C 9.890538 4.425342 12.258173 2.431638 9.870532 29 C 9.062471 4.970900 11.041270 2.431521 8.630763 30 C 9.985166 5.236777 12.215965 2.813365 9.678438 31 C 11.202452 6.645392 13.488746 4.245599 10.742101 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641290 3.882538 34 H 2.657527 4.649740 5.123373 6.049641 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730821 7.339376 3.378217 7.478976 4.353508 40 H 5.083578 8.537883 2.164787 10.008923 6.386654 41 H 5.827472 9.486576 2.146062 9.897315 5.628631 42 H 1.080815 6.996301 5.200137 8.200780 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499836 1.081065 45 H 9.046960 2.742509 11.397287 2.166847 9.471765 46 H 7.322287 4.049255 8.899925 2.149077 6.980605 47 H 10.751654 5.085441 13.248750 3.414299 10.791587 48 H 9.367353 5.911783 11.191985 3.414225 8.704305 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460644 1.432235 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738762 4.923501 6.830798 6.159478 7.019700 34 H 7.090810 6.489000 8.302529 7.793431 8.621028 35 H 6.266222 4.728269 7.210868 5.917277 7.068630 36 H 7.719555 6.400654 8.783011 7.644620 8.758056 37 H 6.542371 5.591643 7.647402 6.848275 7.788598 38 H 6.969432 5.263540 7.814853 6.333839 7.545070 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181255 10.267070 12.418957 11.599731 12.619129 41 H 11.281489 9.551375 12.218451 10.634656 11.931261 42 H 9.192332 8.493019 10.294535 9.673381 10.521177 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628293 8.117977 10.318340 8.919565 9.998991 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335466 3.267974 0.000000 34 H 9.980528 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505826 6.160822 4.659402 6.478491 41 H 13.079229 5.806011 6.626755 6.133299 5.586608 42 H 11.785404 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723882 5.440619 5.937713 44 H 10.963277 7.016764 4.777948 5.204109 7.174548 45 H 4.590585 6.866894 5.949510 7.118393 6.728780 46 H 4.607328 5.585629 4.433146 5.980591 3.873838 47 H 2.679967 8.980217 7.720878 9.143762 8.229167 48 H 2.681645 8.063461 6.643595 8.310651 6.133736 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089273 4.956722 0.000000 41 H 4.539055 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751696 7.212177 45 H 8.028015 6.750524 7.502129 9.377110 11.220058 46 H 5.572219 4.981712 4.349440 6.058823 9.512654 47 H 9.767842 8.559957 8.846240 10.815681 13.321225 48 H 7.891034 7.263086 6.410669 8.124073 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532959 7.671662 0.000000 44 H 5.915870 4.171001 9.359893 0.000000 45 H 11.718485 9.246852 2.268856 10.115421 0.000000 46 H 8.534100 7.940640 4.799769 7.370438 4.300816 47 H 13.268957 11.108353 4.719279 11.245634 2.455906 48 H 10.578110 10.068720 6.354236 8.872772 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864573354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000277 -0.000001209 -0.000000915 2 9 0.000000189 -0.000001207 -0.000000313 3 9 0.000000010 0.000000031 -0.000000096 4 8 -0.000000089 0.000000520 0.000000220 5 7 -0.000000264 -0.000000603 0.000001393 6 7 -0.000000039 -0.000000014 -0.000000545 7 7 -0.000000153 0.000000090 0.000001300 8 7 -0.000000175 -0.000000883 0.000002148 9 7 -0.000000173 0.000001629 0.000000043 10 6 0.000000007 -0.000000109 -0.000000002 11 6 0.000000201 -0.000000226 -0.000000652 12 6 0.000000014 -0.000000719 0.000000519 13 6 -0.000000006 -0.000000036 0.000000006 14 6 0.000000181 0.000000402 -0.000001170 15 6 0.000000237 -0.000000371 -0.000000725 16 6 0.000000112 -0.000000616 -0.000000121 17 6 -0.000000083 0.000000551 0.000000110 18 6 0.000000126 -0.000000267 -0.000000667 19 6 0.000000116 -0.000000603 -0.000000181 20 6 -0.000000083 0.000000589 0.000000074 21 6 -0.000000313 -0.000000757 0.000001542 22 6 0.000000250 -0.000000986 -0.000000697 23 6 -0.000000002 0.000000001 -0.000000064 24 6 0.000000116 0.000000122 -0.000000463 25 6 -0.000000558 0.000000056 0.000002205 26 6 0.000000229 -0.000000122 -0.000000548 27 6 -0.000000011 0.000000803 -0.000000326 28 6 0.000000055 0.000000306 -0.000000592 29 6 0.000000070 0.000001162 -0.000000025 30 6 -0.000000008 0.000000918 -0.000000223 31 6 -0.000000425 0.000001202 0.000000070 32 1 0.000000241 -0.000000651 -0.000000878 33 1 -0.000000010 -0.000000587 0.000000575 34 1 0.000000056 -0.000001128 0.000000369 35 1 0.000000084 0.000000826 -0.000001004 36 1 0.000000166 0.000000508 -0.000001200 37 1 0.000000280 0.000000272 -0.000001681 38 1 -0.000000216 0.000000604 0.000000718 39 1 -0.000000154 0.000000998 0.000000224 40 1 0.000000184 -0.000001052 -0.000000320 41 1 -0.000000162 0.000001052 0.000000182 42 1 -0.000000053 -0.000001464 0.000001362 43 1 0.000000345 -0.000001304 -0.000000822 44 1 -0.000000477 0.000000277 0.000002473 45 1 0.000000200 -0.000000647 -0.000000723 46 1 -0.000000107 0.000000961 -0.000000179 47 1 0.000000042 0.000000039 -0.000000496 48 1 -0.000000230 0.000001645 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000044 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 1.86D-11 DEPred=-1.70D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00322 0.00480 0.00563 Eigenvalues --- 0.00691 0.00956 0.01236 0.01342 0.01460 Eigenvalues --- 0.01745 0.01826 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02123 0.02130 Eigenvalues --- 0.02132 0.02146 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02375 Eigenvalues --- 0.02444 0.02496 0.02797 0.02967 0.03793 Eigenvalues --- 0.04755 0.04877 0.05194 0.05523 0.05596 Eigenvalues --- 0.05623 0.05797 0.05929 0.06441 0.07141 Eigenvalues --- 0.07950 0.08147 0.08269 0.09414 0.12470 Eigenvalues --- 0.14582 0.14961 0.15331 0.15976 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16021 0.16094 0.16105 0.16271 0.17299 Eigenvalues --- 0.18072 0.18665 0.19809 0.20574 0.21954 Eigenvalues --- 0.22405 0.22668 0.22969 0.23907 0.24049 Eigenvalues --- 0.24205 0.24383 0.24753 0.24964 0.25002 Eigenvalues --- 0.25199 0.25494 0.25764 0.25905 0.26466 Eigenvalues --- 0.26737 0.27670 0.28388 0.29176 0.30646 Eigenvalues --- 0.31406 0.31744 0.32612 0.34193 0.34426 Eigenvalues --- 0.34542 0.34642 0.34675 0.34824 0.35132 Eigenvalues --- 0.35216 0.35426 0.35447 0.35514 0.35536 Eigenvalues --- 0.35625 0.35686 0.35693 0.35928 0.36088 Eigenvalues --- 0.36114 0.40728 0.41190 0.41220 0.41897 Eigenvalues --- 0.42516 0.42924 0.43847 0.44160 0.45305 Eigenvalues --- 0.45547 0.46143 0.46553 0.46848 0.47141 Eigenvalues --- 0.47169 0.47967 0.48481 0.49388 0.50792 Eigenvalues --- 0.51483 0.53145 0.53477 0.54754 0.59277 Eigenvalues --- 0.62400 0.63637 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.34339338D-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: 0.55284 0.44716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 0.00000 1.84847 R7 2.57440 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 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0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 0.00000 -0.00000 0.00000 -0.00000 2.62453 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 -0.00000 0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.025030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797308 2.573572 2 9 0 -3.572541 -1.098423 1.758830 3 9 0 -7.054927 -1.117120 -1.393176 4 8 0 -0.881716 0.252793 -1.295750 5 7 0 -2.101984 2.062033 0.695738 6 7 0 1.546508 -1.029319 0.246035 7 7 0 -1.784170 2.764213 -0.427574 8 7 0 -3.431848 3.813249 0.716057 9 7 0 8.648444 1.035963 -1.643972 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586230 0.253976 12 6 0 -1.422380 0.808341 0.997003 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814776 -2.554199 -0.940801 15 6 0 0.474841 -1.414759 0.869817 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549153 -0.279326 -1.777021 18 6 0 2.658877 -1.000631 1.069806 19 6 0 -5.327528 -1.114226 0.205050 20 6 0 -4.888529 -0.492200 -2.102423 21 6 0 -3.085891 2.704587 1.356710 22 6 0 2.416885 -1.384972 2.367393 23 6 0 -5.756567 -0.906208 -1.100432 24 6 0 3.952181 -0.572674 0.505850 25 6 0 -2.612487 3.799583 -0.367544 26 6 0 5.139502 -0.612931 1.259015 27 6 0 4.011831 -0.108655 -0.820282 28 6 0 6.346327 -0.200599 0.711979 29 6 0 5.214509 0.305553 -1.377641 30 6 0 6.393541 0.263671 -0.614558 31 6 0 7.637192 0.689625 -1.183056 32 1 0 -1.540539 -2.025550 1.019917 33 1 0 -0.360864 1.019661 1.141206 34 1 0 -1.843042 0.425629 1.926032 35 1 0 -0.159449 -2.148560 -1.712277 36 1 0 -1.805395 -2.721165 -1.370696 37 1 0 -0.415388 -3.517961 -0.613616 38 1 0 -1.053943 1.213276 -1.363787 39 1 0 -2.850314 0.035672 -2.542273 40 1 0 -6.007808 -1.438521 0.982793 41 1 0 -5.257994 -0.342873 -3.110323 42 1 0 -3.505702 2.338468 2.282927 43 1 0 3.105255 -1.444878 3.197201 44 1 0 -2.617588 4.566500 -1.129458 45 1 0 5.127175 -0.974723 2.281512 46 1 0 3.099481 -0.077191 -1.403582 47 1 0 7.255294 -0.237286 1.302345 48 1 0 5.248281 0.662945 -2.401090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155480 3.644335 6.245175 2.954391 0.000000 6 N 2.575824 5.338350 8.756677 3.149156 4.803143 7 N 6.021465 4.785247 6.616496 2.806311 1.362311 8 N 7.242397 5.023115 6.471793 4.819480 2.199025 9 N 9.387920 12.864181 15.852272 9.568624 11.049831 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743366 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124628 6.419449 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562378 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041081 3.855050 6.157967 4.231457 1.348271 22 C 1.725343 6.027079 10.194550 5.194387 5.924225 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163129 5.425276 6.705308 4.054239 2.100062 26 C 4.728746 8.739864 12.489693 6.597831 7.740273 27 C 4.998147 8.071813 11.127369 4.929860 6.662502 28 C 6.106233 10.014286 13.596518 7.515394 8.746069 29 C 6.318846 9.435086 12.351651 6.097003 7.804818 30 C 6.798025 10.334943 13.541570 7.307086 8.782079 31 C 8.226278 11.726462 14.804285 8.530845 10.013237 32 H 2.780665 2.352571 6.087425 3.314696 4.138677 33 H 3.351196 3.896487 7.469900 2.607322 2.077614 34 H 3.479483 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791937 3.943353 5.489177 3.115001 5.218918 37 H 3.806169 4.631445 7.103185 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944452 3.477263 6.168615 4.903292 2.136823 43 H 2.457689 6.839730 11.153846 6.242166 6.758038 44 H 8.098144 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716281 12.725062 7.100026 7.999831 46 H 4.927123 7.453833 10.207524 3.996304 6.003220 47 H 6.805362 10.871611 14.588432 8.555770 9.654713 48 H 7.141163 9.910310 12.472107 6.242344 8.097788 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644525 12.618102 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413840 1.555442 13 C 4.693937 3.474172 4.460850 11.858896 1.542539 14 C 3.051147 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528240 8.895671 2.577157 16 C 5.538683 4.360186 4.740888 12.954649 2.585443 17 C 5.533625 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013058 7.771454 6.883838 4.469129 19 C 6.874682 5.291303 5.304219 14.260785 3.879714 20 C 6.871204 4.800666 5.348143 13.630668 3.857876 21 C 6.052666 2.209458 1.326369 12.226325 3.629876 22 C 2.320389 6.532721 7.997255 7.796429 4.857428 23 C 7.427182 5.450199 5.565719 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665138 4.163523 26 C 3.756211 7.885868 9.661983 4.843434 6.866415 27 C 2.839450 6.480835 8.552779 4.846318 5.620754 28 C 4.893072 8.728899 10.569943 3.518427 7.962150 29 C 4.227581 7.478579 9.562791 3.520844 6.912367 30 C 5.089811 8.553515 10.531301 2.596289 7.990030 31 C 6.487951 9.676608 11.657071 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938999 2.744145 4.173227 9.430011 2.165857 34 H 4.053186 3.318419 3.932469 11.099042 2.198739 35 H 2.828069 5.331559 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283499 6.432254 8.038265 10.195730 3.518522 38 H 3.792506 1.953237 4.091460 9.708051 1.947488 39 H 5.314218 3.612971 5.022448 11.577089 2.721304 40 H 7.601180 6.123008 5.855579 15.093995 4.741088 41 H 7.618241 5.377600 5.937116 14.051349 4.728107 42 H 6.404353 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400129 8.748582 7.766497 5.879981 44 H 7.109492 2.106055 2.153214 11.817483 5.001005 45 H 4.119141 8.311767 9.931374 5.643724 7.164717 46 H 2.457541 5.733778 7.892189 5.664618 4.833897 47 H 5.859466 9.680574 11.444018 3.498973 8.943342 48 H 4.855322 7.600359 9.746058 3.503353 7.231537 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693477 4.464788 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570847 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719149 8.380027 6.637856 4.749050 27 C 5.236288 5.802935 7.086077 5.412148 4.131906 28 C 7.387364 7.839133 9.482206 7.717027 5.997788 29 C 6.600960 7.066825 8.355929 6.687397 5.520416 30 C 7.570069 7.998900 9.479704 7.746396 6.328626 31 C 8.947102 9.318937 10.779569 9.056315 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131596 2.887061 3.963442 6.447611 5.650514 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384114 6.908397 8.652137 6.941529 4.881673 46 H 4.580852 5.195594 6.237618 4.655227 3.721043 47 H 8.327871 8.745775 10.467570 8.690558 6.895511 48 H 7.060712 7.487716 8.599292 7.017344 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842025 4.575433 5.043268 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272916 5.643122 5.158446 26 C 9.162699 9.209861 2.517859 10.531897 10.577110 27 C 8.139447 7.623186 2.489687 9.449133 9.000411 28 C 10.357492 10.204012 3.790169 11.720520 11.585676 29 C 9.460892 8.792233 3.771919 10.754312 10.160369 30 C 10.499835 10.025135 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799439 4.180260 5.132821 35 H 4.584569 3.871475 4.123189 5.608478 5.025927 36 H 3.394624 3.027932 5.370848 4.179791 3.874200 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960724 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115004 4.422410 5.399646 43 H 7.615021 8.389430 2.218653 8.954001 9.638163 44 H 5.849423 4.976865 7.979398 6.433921 5.629767 45 H 9.290106 9.603850 2.749800 10.659829 10.943767 46 H 7.375215 6.662180 2.676662 8.641621 8.029253 47 H 11.289970 11.234782 4.665171 12.660983 12.614668 48 H 9.795729 8.869734 4.638924 11.036215 10.206786 21 22 23 24 25 21 C 0.000000 22 C 6.930116 0.000000 23 C 5.119365 8.891588 0.000000 24 C 7.810177 2.546037 9.846379 0.000000 25 C 2.096707 7.723605 5.706736 7.935636 0.000000 26 C 8.869756 3.039275 11.152458 1.406630 9.066935 27 C 7.939225 3.786041 9.804906 1.406236 7.704602 28 C 9.890527 4.425342 12.258172 2.431638 9.870521 29 C 9.062487 4.970901 11.041273 2.431521 8.630782 30 C 9.985169 5.236778 12.215965 2.813365 9.678441 31 C 11.202455 6.645393 13.488747 4.245599 10.742105 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873201 6.152034 4.641289 3.882538 34 H 2.657527 4.649738 5.123373 6.049640 4.151638 35 H 6.444826 4.885107 5.765893 4.930417 6.573135 36 H 6.206223 5.795375 4.356475 6.425506 6.646644 37 H 7.052225 4.632259 5.965437 5.385497 7.644229 38 H 3.708629 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353508 40 H 5.083577 8.537882 2.164787 10.008923 6.386653 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996298 5.200137 8.200779 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543647 6.309086 8.499836 1.081065 45 H 9.046934 2.742508 11.397284 2.166847 9.471740 46 H 7.322317 4.049256 8.899930 2.149077 6.980639 47 H 10.751636 5.085441 13.248748 3.414299 10.791568 48 H 9.367379 5.911784 11.191990 3.414225 8.704337 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738751 4.923515 6.830789 6.159490 7.019701 34 H 7.090800 6.489010 8.302522 7.793440 8.621028 35 H 6.266228 4.728260 7.210873 5.917269 7.068629 36 H 7.719561 6.400647 8.783016 7.644614 8.758055 37 H 6.542381 5.591631 7.647410 6.848265 7.788597 38 H 6.969425 5.263551 7.814848 6.333849 7.545072 39 H 8.871733 7.076378 9.758289 8.152949 9.445471 40 H 11.181253 10.267073 12.418955 11.599734 12.619129 41 H 11.281488 9.551378 12.218450 10.634659 11.931262 42 H 9.192318 8.493034 10.294524 9.673396 10.521179 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628279 8.117997 10.318329 8.919585 9.998995 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412008 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335467 3.267975 0.000000 34 H 9.980530 2.630748 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903051 1.774210 38 H 8.708772 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318952 4.553418 4.597001 3.563778 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079230 5.806011 6.626755 6.133300 5.586609 42 H 11.785407 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723881 5.440617 5.937713 44 H 10.963282 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866896 5.949490 7.118376 6.728792 46 H 4.607327 5.585627 4.433172 5.980609 3.873820 47 H 2.679967 8.980219 7.720864 9.143750 8.229175 48 H 2.681645 8.063459 6.643614 8.310666 6.133724 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227569 4.536045 5.386553 4.713440 43 H 6.827084 5.587032 6.720664 8.402523 9.378249 44 H 7.336752 8.394897 3.707292 4.751696 7.212175 45 H 8.028026 6.750542 7.502117 9.377107 11.220054 46 H 5.572206 4.981690 4.349461 6.058830 9.512660 47 H 9.767849 8.559970 8.846231 10.815679 13.321221 48 H 7.891024 7.263069 6.410685 8.124078 11.940115 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671660 0.000000 44 H 5.915870 4.171001 9.359892 0.000000 45 H 11.718484 9.246827 2.268853 10.115395 0.000000 46 H 8.534105 7.940667 4.799771 7.370474 4.300816 47 H 13.268955 11.108334 4.719278 11.245613 2.455906 48 H 10.578114 10.068744 6.354238 8.872806 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864408787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3378 1641. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000349 -0.000001224 -0.000000883 2 9 0.000000197 -0.000001209 -0.000000276 3 9 0.000000002 0.000000029 -0.000000098 4 8 -0.000000118 0.000000584 0.000000227 5 7 -0.000000135 -0.000000476 0.000001081 6 7 0.000000178 0.000000010 -0.000000587 7 7 -0.000000347 -0.000000002 0.000001664 8 7 -0.000000424 -0.000000553 0.000002161 9 7 -0.000000186 0.000001626 0.000000047 10 6 -0.000000031 -0.000000043 0.000000051 11 6 0.000000143 -0.000000228 -0.000000737 12 6 -0.000000069 -0.000000561 0.000000526 13 6 0.000000013 -0.000000058 -0.000000019 14 6 0.000000170 0.000000393 -0.000001180 15 6 0.000000128 -0.000000383 -0.000000635 16 6 0.000000119 -0.000000611 -0.000000188 17 6 -0.000000081 0.000000550 0.000000130 18 6 0.000000176 -0.000000303 -0.000000542 19 6 0.000000085 -0.000000603 -0.000000207 20 6 -0.000000086 0.000000582 0.000000094 21 6 -0.000000075 -0.000001122 0.000001589 22 6 0.000000256 -0.000000923 -0.000000821 23 6 0.000000042 0.000000007 -0.000000058 24 6 0.000000048 0.000000112 -0.000000483 25 6 -0.000000278 -0.000000153 0.000002002 26 6 0.000000078 -0.000000162 -0.000000545 27 6 -0.000000062 0.000000764 -0.000000209 28 6 0.000000055 0.000000215 -0.000000374 29 6 -0.000000170 0.000001170 -0.000000129 30 6 -0.000000059 0.000000910 -0.000000217 31 6 -0.000000103 0.000001309 -0.000000073 32 1 0.000000241 -0.000000668 -0.000000863 33 1 -0.000000048 -0.000000612 0.000000575 34 1 0.000000073 -0.000001136 0.000000370 35 1 0.000000093 0.000000831 -0.000001009 36 1 0.000000169 0.000000511 -0.000001195 37 1 0.000000288 0.000000258 -0.000001676 38 1 -0.000000190 0.000000557 0.000000700 39 1 -0.000000167 0.000000990 0.000000238 40 1 0.000000185 -0.000001053 -0.000000312 41 1 -0.000000157 0.000001049 0.000000188 42 1 -0.000000120 -0.000001460 0.000001444 43 1 0.000000290 -0.000001295 -0.000000882 44 1 -0.000000516 0.000000344 0.000002457 45 1 0.000000222 -0.000000668 -0.000000753 46 1 -0.000000075 0.000000997 -0.000000167 47 1 0.000000105 0.000000014 -0.000000494 48 1 -0.000000211 0.000001695 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000696 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 0.000000024 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 9.09D-13 DEPred=-8.03D-12 R=-1.13D-01 Trust test=-1.13D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00307 0.00476 0.00600 Eigenvalues --- 0.00673 0.00958 0.01243 0.01342 0.01459 Eigenvalues --- 0.01745 0.01836 0.01899 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02122 0.02130 Eigenvalues --- 0.02132 0.02146 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02381 Eigenvalues --- 0.02444 0.02493 0.02803 0.02977 0.03793 Eigenvalues --- 0.04748 0.04882 0.05193 0.05523 0.05594 Eigenvalues --- 0.05623 0.05809 0.05958 0.06438 0.07144 Eigenvalues --- 0.07964 0.08142 0.08277 0.09421 0.12503 Eigenvalues --- 0.14581 0.15078 0.15319 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16027 0.16095 0.16109 0.16276 0.17299 Eigenvalues --- 0.18048 0.18701 0.19879 0.20788 0.21953 Eigenvalues --- 0.22405 0.22680 0.22984 0.23924 0.24052 Eigenvalues --- 0.24193 0.24381 0.24763 0.24981 0.25001 Eigenvalues --- 0.25193 0.25543 0.25765 0.25912 0.26459 Eigenvalues --- 0.26733 0.27657 0.28395 0.29196 0.30648 Eigenvalues --- 0.31407 0.31756 0.32781 0.34226 0.34428 Eigenvalues --- 0.34541 0.34642 0.34676 0.34830 0.35135 Eigenvalues --- 0.35233 0.35427 0.35453 0.35516 0.35538 Eigenvalues --- 0.35622 0.35672 0.35694 0.35937 0.36104 Eigenvalues --- 0.36136 0.40797 0.41175 0.41230 0.41901 Eigenvalues --- 0.42512 0.42877 0.43874 0.44182 0.45294 Eigenvalues --- 0.45533 0.46122 0.46498 0.46903 0.47141 Eigenvalues --- 0.47214 0.47960 0.48549 0.49337 0.50623 Eigenvalues --- 0.51496 0.53104 0.53487 0.54754 0.59349 Eigenvalues --- 0.62302 0.63688 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.42698106D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02627417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.01103 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D105 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D112 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.629264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797293 2.573582 2 9 0 -3.572543 -1.098413 1.758833 3 9 0 -7.054923 -1.117133 -1.393179 4 8 0 -0.881714 0.252790 -1.295748 5 7 0 -2.101986 2.062037 0.695729 6 7 0 1.546508 -1.029318 0.246040 7 7 0 -1.784171 2.764212 -0.427585 8 7 0 -3.431852 3.813252 0.716038 9 7 0 8.648443 1.035965 -1.643973 10 6 0 -1.568322 -0.225330 -0.156088 11 6 0 -0.895455 -1.586227 0.253985 12 6 0 -1.422382 0.808347 0.997001 13 6 0 -3.056918 -0.468014 -0.479523 14 6 0 -0.814775 -2.554201 -0.940788 15 6 0 0.474841 -1.414753 0.869825 16 6 0 -3.985583 -0.889114 0.476965 17 6 0 -3.549150 -0.279336 -1.777022 18 6 0 2.658877 -1.000628 1.069810 19 6 0 -5.327527 -1.114227 0.205050 20 6 0 -4.888525 -0.492214 -2.102425 21 6 0 -3.085895 2.704593 1.356697 22 6 0 2.416887 -1.384960 2.367399 23 6 0 -5.756564 -0.906218 -1.100434 24 6 0 3.952182 -0.572675 0.505852 25 6 0 -2.612490 3.799581 -0.367561 26 6 0 5.139514 -0.612987 1.258996 27 6 0 4.011821 -0.108602 -0.820263 28 6 0 6.346338 -0.200655 0.711959 29 6 0 5.214497 0.305608 -1.377622 30 6 0 6.393540 0.263671 -0.614558 31 6 0 7.637191 0.689626 -1.183057 32 1 0 -1.540539 -2.025544 1.019927 33 1 0 -0.360866 1.019668 1.141204 34 1 0 -1.843045 0.425639 1.926032 35 1 0 -0.159448 -2.148565 -1.712266 36 1 0 -1.805394 -2.721171 -1.370682 37 1 0 -0.415386 -3.517961 -0.613598 38 1 0 -1.053943 1.213271 -1.363791 39 1 0 -2.850311 0.035658 -2.542274 40 1 0 -6.007808 -1.438519 0.982793 41 1 0 -5.257989 -0.342893 -3.110327 42 1 0 -3.505708 2.338477 2.282914 43 1 0 3.105256 -1.444857 3.197208 44 1 0 -2.617590 4.566495 -1.129479 45 1 0 5.127195 -0.974827 2.281476 46 1 0 3.099462 -0.077097 -1.403547 47 1 0 7.255313 -0.237385 1.302309 48 1 0 5.248261 0.663043 -2.401056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457981 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674506 4.289147 6.324136 0.000000 5 N 5.155480 3.644334 6.245178 2.954390 0.000000 6 N 2.575824 5.338352 8.756676 3.149154 4.803145 7 N 6.021464 4.785245 6.616497 2.806311 1.362311 8 N 7.242398 5.023114 6.471795 4.819479 2.199025 9 N 9.387919 12.864181 15.852269 9.568621 11.049830 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109555 6.393141 2.404962 3.867904 12 C 3.743367 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124628 6.419445 2.830137 5.064065 15 C 1.768391 4.155926 7.868107 3.051335 4.331098 16 C 5.261828 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762245 3.700109 18 C 2.554118 6.270161 10.021867 4.438773 5.673242 19 C 6.562380 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154551 4.703048 21 C 6.041083 3.855048 6.157969 4.231456 1.348271 22 C 1.725343 6.027083 10.194551 5.194385 5.924228 23 C 7.528840 3.603095 1.347561 5.014540 5.039115 24 C 4.000226 7.646428 11.182984 5.224338 6.605355 25 C 7.163129 5.425275 6.705310 4.054238 2.100062 26 C 4.728746 8.739875 12.489695 6.597839 7.740306 27 C 4.998146 8.071805 11.127362 4.929845 6.662472 28 C 6.106232 10.014296 13.596520 7.515401 8.746098 29 C 6.318844 9.435079 12.351645 6.096990 7.804791 30 C 6.798024 10.334944 13.541567 7.307083 8.782080 31 C 8.226277 11.726463 14.804282 8.530842 10.013237 32 H 2.780667 2.352572 6.087424 3.314696 4.138677 33 H 3.351196 3.896486 7.469901 2.607321 2.077614 34 H 3.479485 2.311245 6.368750 3.366586 2.063611 35 H 4.396222 4.980016 6.979487 2.541979 5.225042 36 H 4.791938 3.943352 5.489172 3.115002 5.218917 37 H 3.806169 4.631445 7.103181 3.860227 5.974557 38 H 5.275988 4.630120 6.437656 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340159 3.892411 40 H 6.955939 2.578454 2.616292 5.859106 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498190 42 H 5.944454 3.477261 6.168617 4.903291 2.136823 43 H 2.457689 6.839733 11.153847 6.242163 6.758038 44 H 8.098143 6.430045 7.215476 4.652845 3.141583 45 H 4.459171 8.716299 12.725068 7.100040 7.999887 46 H 4.927122 7.453817 10.207513 3.996274 6.003159 47 H 6.805362 10.871626 14.588437 8.555781 9.654757 48 H 7.141162 9.910297 12.472096 6.242324 8.097740 6 7 8 9 10 6 N 0.000000 7 N 5.092943 0.000000 8 N 6.960995 2.263451 0.000000 9 N 7.633808 10.644523 12.618102 0.000000 10 C 3.241954 3.009596 4.532493 10.401296 0.000000 11 C 2.504674 4.492290 5.983408 10.077902 1.572561 12 C 3.571451 2.446578 3.625791 10.413840 1.555442 13 C 4.693936 3.474172 4.460850 11.858894 1.542539 14 C 3.051145 5.430343 7.080863 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360185 4.740888 12.954648 2.585443 17 C 5.533623 3.768198 4.793577 12.269026 2.560083 18 C 1.384480 6.013060 7.771459 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260784 3.879714 20 C 6.871202 4.800667 5.348146 13.630664 3.857876 21 C 6.052669 2.209457 1.326369 12.226325 3.629875 22 C 2.320389 6.532722 7.997258 7.796427 4.857429 23 C 7.427180 5.450201 5.565721 14.545506 4.347042 24 C 2.462376 6.701632 8.590954 5.409652 5.570886 25 C 6.402502 1.327292 1.358576 11.665136 4.163522 26 C 3.756209 7.885902 9.662024 4.843434 6.866425 27 C 2.839452 6.480801 8.552743 4.846318 5.620742 28 C 4.893070 8.728928 10.569979 3.518427 7.962158 29 C 4.227583 7.478547 9.562758 3.520844 6.912357 30 C 5.089811 8.553515 10.531303 2.596289 7.990029 31 C 6.487951 9.676607 11.657071 1.164055 9.307700 32 H 3.334850 5.009632 6.144994 10.967432 2.150477 33 H 2.939003 2.744145 4.173228 9.430012 2.165857 34 H 4.053189 3.318418 3.932469 11.099043 2.198739 35 H 2.828067 5.331558 7.221395 9.366154 2.847007 36 H 4.087958 5.565906 7.049713 11.111861 2.785797 37 H 3.283496 6.432253 8.038264 10.195730 3.518522 38 H 3.792507 1.953236 4.091459 9.708050 1.947488 39 H 5.314215 3.612972 5.022450 11.577084 2.721304 40 H 7.601180 6.123008 5.855579 15.093994 4.741088 41 H 7.618238 5.377603 5.937119 14.051344 4.728106 42 H 6.404357 3.239096 2.153025 12.839017 4.034266 43 H 3.363297 7.400128 8.748582 7.766494 5.879980 44 H 7.109493 2.106055 2.153214 11.817480 5.001005 45 H 4.119137 8.311823 9.931444 5.643725 7.164734 46 H 2.457545 5.733708 7.892117 5.664618 4.833873 47 H 5.859464 9.680620 11.444076 3.498973 8.943355 48 H 4.855325 7.600303 9.745997 3.503353 7.231521 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897483 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588182 3.660792 1.400498 3.653917 4.948482 18 C 3.693477 4.464792 5.945959 4.303760 2.231930 19 C 4.457404 4.424211 2.458027 4.873541 5.848052 20 C 4.763837 4.828255 2.447280 4.711331 6.200890 21 C 4.942179 2.548020 3.665785 6.171818 5.466708 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211777 6.555222 24 C 4.958861 5.570851 7.078800 5.361258 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195005 6.719174 8.380034 6.637839 4.749048 27 C 5.236290 5.802913 7.086068 5.412163 4.131907 28 C 7.387362 7.839155 9.482212 7.717013 5.997786 29 C 6.600962 7.066806 8.355920 6.687410 5.520417 30 C 7.570068 7.998902 9.479703 7.746395 6.328626 31 C 8.947102 9.318938 10.779567 9.056315 7.742222 32 H 1.093527 2.836446 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838803 4.260920 3.142485 35 H 2.173493 4.204576 3.569207 1.090492 2.758260 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893905 2.133381 3.662723 4.980235 40 H 5.166153 5.106344 3.433366 5.649116 6.483677 41 H 5.647670 5.736495 3.432418 5.416543 7.060866 42 H 5.131596 2.887061 3.963441 6.447610 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095266 7.347793 7.023936 45 H 6.384108 6.908440 8.652149 6.941499 4.881669 46 H 4.580856 5.195547 6.237600 4.655259 3.721046 47 H 8.327867 8.745808 10.467581 8.690537 6.895509 48 H 7.060715 7.487682 8.599278 7.017367 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867628 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202734 2.429828 0.000000 21 C 3.807636 4.351854 6.842030 4.575433 5.043270 22 C 6.694118 7.347940 1.374776 8.045185 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846499 1.474391 9.300364 9.217792 25 C 4.958071 4.416048 7.272919 5.643122 5.158448 26 C 9.162707 9.209865 2.517859 10.531904 10.577112 27 C 8.139439 7.623176 2.489687 9.449125 9.000403 28 C 10.357499 10.204014 3.790169 11.720525 11.585678 29 C 9.460884 8.792224 3.771918 10.754305 10.160360 30 C 10.499835 10.025132 4.287570 11.830206 11.404828 31 C 11.846390 11.243928 5.719788 13.163003 12.614894 32 H 2.750367 3.860918 4.322967 3.979423 4.827960 33 H 4.150088 4.513160 3.633943 5.486130 5.771188 34 H 2.901523 4.137679 4.799444 4.180261 5.132822 35 H 4.584567 3.871471 4.123186 5.608475 5.025922 36 H 3.394622 3.027929 5.370846 4.179788 3.874196 37 H 4.565794 4.654323 4.315313 5.529671 5.601851 38 H 4.050052 2.936783 4.960726 5.112928 4.261253 39 H 3.355571 1.083148 6.668747 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976799 3.404631 1.083820 42 H 3.729487 4.830933 7.115009 4.422410 5.399647 43 H 7.615023 8.389430 2.218652 8.954003 9.638163 44 H 5.849422 4.976866 7.979401 6.433921 5.629769 45 H 9.290119 9.603857 2.749799 10.659840 10.943772 46 H 7.375199 6.662164 2.676662 8.641607 8.029239 47 H 11.289982 11.234788 4.665171 12.660992 12.614673 48 H 9.795717 8.869720 4.638924 11.036203 10.206774 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119367 8.891589 0.000000 24 C 7.810183 2.546036 9.846378 0.000000 25 C 2.096707 7.723607 5.706737 7.935640 0.000000 26 C 8.869793 3.039276 11.152462 1.406630 9.066973 27 C 7.939193 3.786039 9.804899 1.406236 7.704565 28 C 9.890560 4.425342 12.258175 2.431638 9.870555 29 C 9.062458 4.970899 11.041266 2.431521 8.630747 30 C 9.985171 5.236777 12.215963 2.813365 9.678442 31 C 11.202456 6.645391 13.488745 4.245598 10.742104 32 H 4.987558 4.229332 4.850123 5.704830 6.083279 33 H 3.211104 3.873203 6.152035 4.641294 3.882538 34 H 2.657527 4.649741 5.123375 6.049645 4.151638 35 H 6.444825 4.885106 5.765889 4.930414 6.573134 36 H 6.206222 5.795374 4.356471 6.425503 6.646643 37 H 7.052224 4.632257 5.965434 5.385493 7.644228 38 H 3.708628 5.720074 5.164905 5.634399 3.179707 39 H 4.730823 7.339374 3.378216 7.478974 4.353510 40 H 5.083577 8.537885 2.164787 10.008924 6.386653 41 H 5.827474 9.486574 2.146062 9.897312 5.628634 42 H 1.080815 6.996302 5.200139 8.200785 3.155580 43 H 7.676963 1.079826 9.863657 2.953199 8.538403 44 H 3.141188 8.543649 6.309088 8.499840 1.081065 45 H 9.046999 2.742510 11.397291 2.166847 9.471805 46 H 7.322253 4.049253 8.899917 2.149077 6.980565 47 H 10.751688 5.085442 13.248754 3.414299 10.791622 48 H 9.367326 5.911782 11.191978 3.414225 8.704273 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432235 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738782 4.923488 6.830815 6.159468 7.019703 34 H 7.090826 6.488991 8.302543 7.793423 8.621030 35 H 6.266211 4.728277 7.210859 5.917284 7.068628 36 H 7.719546 6.400661 8.783002 7.644626 8.758054 37 H 6.542354 5.591654 7.647388 6.848284 7.788595 38 H 6.969443 5.263529 7.814863 6.333829 7.545071 39 H 8.871735 7.076368 9.758291 8.152939 9.445467 40 H 11.181260 10.267067 12.418961 11.599728 12.619129 41 H 11.281489 9.551369 12.218450 10.634650 11.931257 42 H 9.192356 8.493005 10.294557 9.673369 10.521182 43 H 2.930338 4.329839 4.269557 5.333114 5.316149 44 H 9.628318 8.117958 10.318364 8.919548 9.998995 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335468 3.267974 0.000000 34 H 9.980531 2.630748 1.779236 0.000000 35 H 8.314023 3.063891 4.268555 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473612 3.496212 39 H 10.595416 4.318951 4.553419 4.597002 3.563774 40 H 13.978767 4.505826 6.160823 4.659403 6.478489 41 H 13.079225 5.806009 6.626756 6.133301 5.586604 42 H 11.785409 4.949920 3.596219 2.559446 6.876952 43 H 6.654410 5.163445 4.723880 5.440618 5.937713 44 H 10.963281 7.016764 4.777948 5.204110 7.174548 45 H 4.590585 6.866891 5.949541 7.118419 6.728762 46 H 4.607328 5.585632 4.433116 5.980569 3.873859 47 H 2.679967 8.980216 7.720902 9.143782 8.229153 48 H 2.681645 8.063463 6.643576 8.310636 6.133750 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172473 4.719837 2.450007 0.000000 40 H 4.984409 6.176385 6.089272 4.956722 0.000000 41 H 4.539051 6.305991 4.811033 2.502578 4.303052 42 H 6.468375 7.227568 4.536044 5.386554 4.713441 43 H 6.827085 5.587032 6.720662 8.402521 9.378252 44 H 7.336751 8.394896 3.707291 4.751698 7.212175 45 H 8.027998 6.750495 7.502147 9.377113 11.220066 46 H 5.572236 4.981739 4.349414 6.058812 9.512647 47 H 9.767829 8.559936 8.846255 10.815684 13.321231 48 H 7.891046 7.263105 6.410651 8.124064 11.940104 41 42 43 44 45 41 H 0.000000 42 H 6.272741 0.000000 43 H 10.532957 7.671662 0.000000 44 H 5.915873 4.171001 9.359890 0.000000 45 H 11.718486 9.246891 2.268861 10.115462 0.000000 46 H 8.534092 7.940608 4.799766 7.370396 4.300816 47 H 13.268957 11.108386 4.719280 11.245670 2.455907 48 H 10.578103 10.068696 6.354233 8.872737 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865168673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3608 784. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 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 0.000000233 -0.000001186 -0.000000905 2 9 0.000000180 -0.000001207 -0.000000279 3 9 -0.000000026 0.000000030 -0.000000112 4 8 -0.000000119 0.000000463 0.000000179 5 7 -0.000000352 -0.000000616 0.000001433 6 7 -0.000000073 -0.000000072 -0.000000405 7 7 -0.000000071 0.000000173 0.000001218 8 7 -0.000000158 -0.000000947 0.000002075 9 7 -0.000000349 0.000001574 0.000000119 10 6 0.000000042 -0.000000185 0.000000075 11 6 0.000000175 -0.000000171 -0.000000634 12 6 0.000000061 -0.000000798 0.000000436 13 6 0.000000024 -0.000000027 -0.000000053 14 6 0.000000190 0.000000364 -0.000001184 15 6 0.000000296 -0.000000361 -0.000000837 16 6 0.000000115 -0.000000618 -0.000000082 17 6 -0.000000108 0.000000572 0.000000086 18 6 0.000000153 -0.000000173 -0.000000682 19 6 0.000000027 -0.000000603 -0.000000250 20 6 -0.000000128 0.000000580 0.000000084 21 6 -0.000000283 -0.000000624 0.000001525 22 6 0.000000265 -0.000001043 -0.000000748 23 6 0.000000109 0.000000011 -0.000000005 24 6 0.000000095 0.000000120 -0.000000445 25 6 -0.000000624 0.000000020 0.000002340 26 6 0.000000147 -0.000000134 -0.000000605 27 6 -0.000000085 0.000000779 -0.000000259 28 6 -0.000000048 0.000000206 -0.000000329 29 6 -0.000000169 0.000001132 -0.000000120 30 6 -0.000000150 0.000000876 -0.000000160 31 6 0.000000214 0.000001411 -0.000000221 32 1 0.000000279 -0.000000650 -0.000000858 33 1 -0.000000006 -0.000000569 0.000000579 34 1 0.000000016 -0.000001126 0.000000380 35 1 0.000000083 0.000000833 -0.000001000 36 1 0.000000160 0.000000497 -0.000001214 37 1 0.000000276 0.000000257 -0.000001689 38 1 -0.000000211 0.000000666 0.000000718 39 1 -0.000000123 0.000001010 0.000000223 40 1 0.000000208 -0.000001053 -0.000000309 41 1 -0.000000158 0.000001053 0.000000186 42 1 -0.000000067 -0.000001449 0.000001380 43 1 0.000000381 -0.000001312 -0.000000807 44 1 -0.000000478 0.000000255 0.000002493 45 1 0.000000211 -0.000000639 -0.000000685 46 1 -0.000000079 0.000000955 -0.000000192 47 1 0.000000118 0.000000058 -0.000000476 48 1 -0.000000196 0.000001668 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002493 RMS 0.000000699 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 0.000000059 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 2.59D-11 DEPred=-6.63D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00241 0.00322 0.00480 0.00558 Eigenvalues --- 0.00690 0.00957 0.01232 0.01347 0.01461 Eigenvalues --- 0.01745 0.01819 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02376 Eigenvalues --- 0.02444 0.02498 0.02798 0.02966 0.03793 Eigenvalues --- 0.04755 0.04878 0.05197 0.05523 0.05598 Eigenvalues --- 0.05622 0.05796 0.05930 0.06442 0.07131 Eigenvalues --- 0.07950 0.08148 0.08267 0.09411 0.12449 Eigenvalues --- 0.14562 0.14910 0.15331 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16016 0.16090 0.16109 0.16264 0.17300 Eigenvalues --- 0.18074 0.18651 0.19771 0.20542 0.21953 Eigenvalues --- 0.22404 0.22667 0.22963 0.23909 0.24050 Eigenvalues --- 0.24209 0.24381 0.24755 0.24957 0.25002 Eigenvalues --- 0.25202 0.25498 0.25763 0.25913 0.26466 Eigenvalues --- 0.26756 0.27650 0.28356 0.29168 0.30649 Eigenvalues --- 0.31434 0.31745 0.32648 0.34180 0.34426 Eigenvalues --- 0.34542 0.34645 0.34674 0.34823 0.35135 Eigenvalues --- 0.35222 0.35430 0.35456 0.35510 0.35537 Eigenvalues --- 0.35623 0.35680 0.35695 0.35928 0.36090 Eigenvalues --- 0.36110 0.40865 0.41214 0.41247 0.41893 Eigenvalues --- 0.42512 0.42885 0.43835 0.44138 0.45241 Eigenvalues --- 0.45546 0.46117 0.46444 0.46820 0.47127 Eigenvalues --- 0.47152 0.47991 0.48490 0.49396 0.50763 Eigenvalues --- 0.51490 0.53139 0.53481 0.54749 0.59242 Eigenvalues --- 0.62322 0.63622 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.73081226D-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: 0.28942 0.71058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 -0.00000 2.97171 R17 2.93936 0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 -0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 -0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 -0.00000 0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 -0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 -0.00000 0.00000 1.55623 A2 1.87824 -0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 -0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 -0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 -0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 -0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 -0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 -0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 -0.00000 0.00000 1.90794 A27 2.14713 0.00000 -0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 -0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 0.00000 -0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 -0.00000 -0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 -0.00000 -0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 -0.00000 -0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 -0.00000 -0.00000 -0.00000 -0.00000 2.05665 A44 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A45 1.99805 -0.00000 -0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 0.00000 -0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 0.00000 -0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 -0.00000 -0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06849 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 0.00000 -0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 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 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.001587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797304 2.573574 2 9 0 -3.572541 -1.098421 1.758831 3 9 0 -7.054927 -1.117123 -1.393176 4 8 0 -0.881716 0.252792 -1.295750 5 7 0 -2.101984 2.062034 0.695735 6 7 0 1.546508 -1.029319 0.246036 7 7 0 -1.784169 2.764213 -0.427577 8 7 0 -3.431848 3.813250 0.716051 9 7 0 8.648444 1.035964 -1.643972 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253978 12 6 0 -1.422380 0.808342 0.997002 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814775 -2.554200 -0.940798 15 6 0 0.474841 -1.414758 0.869819 16 6 0 -3.985583 -0.889116 0.476964 17 6 0 -3.549153 -0.279329 -1.777021 18 6 0 2.658877 -1.000630 1.069807 19 6 0 -5.327528 -1.114226 0.205050 20 6 0 -4.888529 -0.492203 -2.102423 21 6 0 -3.085892 2.704589 1.356706 22 6 0 2.416885 -1.384969 2.367394 23 6 0 -5.756567 -0.906210 -1.100432 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612487 3.799582 -0.367549 26 6 0 5.139506 -0.612947 1.259009 27 6 0 4.011828 -0.108640 -0.820276 28 6 0 6.346330 -0.200615 0.711974 29 6 0 5.214506 0.305569 -1.377636 30 6 0 6.393541 0.263671 -0.614558 31 6 0 7.637192 0.689626 -1.183056 32 1 0 -1.540539 -2.025549 1.019920 33 1 0 -0.360864 1.019663 1.141205 34 1 0 -1.843043 0.425632 1.926032 35 1 0 -0.159449 -2.148561 -1.712274 36 1 0 -1.805394 -2.721167 -1.370693 37 1 0 -0.415387 -3.517961 -0.613612 38 1 0 -1.053943 1.213274 -1.363788 39 1 0 -2.850314 0.035668 -2.542273 40 1 0 -6.007808 -1.438521 0.982793 41 1 0 -5.257994 -0.342878 -3.110323 42 1 0 -3.505704 2.338471 2.282923 43 1 0 3.105255 -1.444872 3.197203 44 1 0 -2.617588 4.566499 -1.129465 45 1 0 5.127180 -0.974753 2.281502 46 1 0 3.099475 -0.077164 -1.403572 47 1 0 7.255299 -0.237314 1.302335 48 1 0 5.248275 0.662973 -2.401080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155480 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149156 4.803143 7 N 6.021465 4.785247 6.616496 2.806311 1.362311 8 N 7.242398 5.023116 6.471793 4.819479 2.199025 9 N 9.387919 12.864181 15.852272 9.568624 11.049830 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743367 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021868 4.438775 5.673239 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605351 25 C 7.163129 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739866 12.489694 6.597833 7.740282 27 C 4.998147 8.071810 11.127368 4.929856 6.662493 28 C 6.106232 10.014289 13.596519 7.515396 8.746077 29 C 6.318845 9.435084 12.351650 6.097000 7.804810 30 C 6.798025 10.334943 13.541569 7.307085 8.782079 31 C 8.226278 11.726463 14.804285 8.530845 10.013237 32 H 2.780666 2.352571 6.087425 3.314696 4.138678 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791938 3.943353 5.489176 3.115001 5.218918 37 H 3.806169 4.631445 7.103185 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944453 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242165 6.758038 44 H 8.098143 6.430047 7.215475 4.652845 3.141583 45 H 4.459172 8.716286 12.725064 7.100030 7.999847 46 H 4.927123 7.453829 10.207522 3.996296 6.003202 47 H 6.805362 10.871615 14.588434 8.555774 9.654725 48 H 7.141162 9.910306 12.472104 6.242339 8.097774 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644524 12.618101 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413840 1.555442 13 C 4.693937 3.474173 4.460850 11.858896 1.542539 14 C 3.051146 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740889 12.954649 2.585443 17 C 5.533625 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800666 5.348143 13.630668 3.857876 21 C 6.052667 2.209458 1.326369 12.226325 3.629876 22 C 2.320389 6.532720 7.997256 7.796429 4.857428 23 C 7.427182 5.450200 5.565719 14.545508 4.347042 24 C 2.462376 6.701629 8.590949 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665136 4.163523 26 C 3.756210 7.885877 9.661994 4.843435 6.866418 27 C 2.839451 6.480824 8.552768 4.846318 5.620751 28 C 4.893071 8.728906 10.569953 3.518428 7.962152 29 C 4.227582 7.478569 9.562781 3.520844 6.912364 30 C 5.089811 8.553515 10.531301 2.596289 7.990030 31 C 6.487951 9.676607 11.657070 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173227 9.430011 2.165857 34 H 4.053187 3.318419 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049714 11.111861 2.785796 37 H 3.283499 6.432253 8.038265 10.195730 3.518522 38 H 3.792506 1.953237 4.091459 9.708051 1.947488 39 H 5.314217 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855580 15.093995 4.741088 41 H 7.618241 5.377601 5.937116 14.051349 4.728106 42 H 6.404355 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400128 8.748582 7.766496 5.879981 44 H 7.109492 2.106055 2.153214 11.817481 5.001005 45 H 4.119140 8.311782 9.931393 5.643724 7.164722 46 H 2.457542 5.733757 7.892167 5.664618 4.833890 47 H 5.859466 9.680586 11.444034 3.498973 8.943346 48 H 4.855323 7.600342 9.746040 3.503353 7.231533 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719156 8.380029 6.637852 4.749049 27 C 5.236289 5.802929 7.086075 5.412152 4.131906 28 C 7.387364 7.839139 9.482208 7.717023 5.997787 29 C 6.600960 7.066819 8.355926 6.687401 5.520417 30 C 7.570069 7.998901 9.479704 7.746396 6.328626 31 C 8.947102 9.318938 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384112 6.908409 8.652141 6.941520 4.881672 46 H 4.580853 5.195580 6.237613 4.655236 3.721044 47 H 8.327870 8.745785 10.467573 8.690553 6.895510 48 H 7.060713 7.487706 8.599289 7.017351 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351852 6.842026 4.575433 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162701 9.209862 2.517859 10.531899 10.577111 27 C 8.139444 7.623184 2.489687 9.449131 9.000410 28 C 10.357494 10.204013 3.790169 11.720522 11.585677 29 C 9.460890 8.792231 3.771919 10.754310 10.160367 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132820 35 H 4.584569 3.871475 4.123188 5.608478 5.025926 36 H 3.394624 3.027932 5.370847 4.179791 3.874200 37 H 4.565795 4.654326 4.315316 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115005 4.422410 5.399645 43 H 7.615021 8.389430 2.218653 8.954001 9.638163 44 H 5.849423 4.976865 7.979398 6.433921 5.629768 45 H 9.290110 9.603852 2.749799 10.659832 10.943769 46 H 7.375210 6.662176 2.676662 8.641617 8.029250 47 H 11.289974 11.234784 4.665171 12.660985 12.614670 48 H 9.795726 8.869731 4.638924 11.036212 10.206783 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810178 2.546036 9.846379 0.000000 25 C 2.096707 7.723605 5.706736 7.935637 0.000000 26 C 8.869766 3.039275 11.152460 1.406630 9.066945 27 C 7.939215 3.786041 9.804904 1.406236 7.704590 28 C 9.890536 4.425342 12.258173 2.431638 9.870530 29 C 9.062478 4.970900 11.041272 2.431521 8.630771 30 C 9.985169 5.236778 12.215965 2.813365 9.678440 31 C 11.202455 6.645392 13.488747 4.245599 10.742104 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873201 6.152034 4.641291 3.882537 34 H 2.657527 4.649739 5.123373 6.049641 4.151638 35 H 6.444825 4.885107 5.765893 4.930416 6.573134 36 H 6.206223 5.795375 4.356475 6.425505 6.646643 37 H 7.052225 4.632259 5.965437 5.385496 7.644229 38 H 3.708629 5.720073 5.164905 5.634398 3.179708 39 H 4.730821 7.339376 3.378217 7.478976 4.353508 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827472 9.486575 2.146062 9.897315 5.628631 42 H 1.080815 6.996299 5.200137 8.200781 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538403 44 H 3.141188 8.543647 6.309087 8.499837 1.081065 45 H 9.046953 2.742509 11.397286 2.166847 9.471758 46 H 7.322298 4.049255 8.899926 2.149077 6.980617 47 H 10.751650 5.085441 13.248750 3.414299 10.791582 48 H 9.367363 5.911784 11.191987 3.414225 8.704317 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460644 1.432235 32 H 6.831954 6.155456 8.101106 7.537440 8.417937 33 H 5.738760 4.923507 6.830796 6.159484 7.019702 34 H 7.090808 6.489004 8.302528 7.793435 8.621029 35 H 6.266223 4.728265 7.210869 5.917274 7.068629 36 H 7.719557 6.400651 8.783012 7.644617 8.758055 37 H 6.542373 5.591638 7.647404 6.848270 7.788597 38 H 6.969430 5.263544 7.814852 6.333843 7.545071 39 H 8.871734 7.076376 9.758290 8.152947 9.445471 40 H 11.181255 10.267071 12.418957 11.599732 12.619129 41 H 11.281489 9.551376 12.218450 10.634657 11.931261 42 H 9.192329 8.493026 10.294533 9.673388 10.521180 43 H 2.930336 4.329842 4.269556 5.333117 5.316151 44 H 9.628290 8.117984 10.318338 8.919573 9.998994 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335468 3.267975 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314024 3.063891 4.268555 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079229 5.806011 6.626755 6.133300 5.586609 42 H 11.785407 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723880 5.440618 5.937714 44 H 10.963281 7.016765 4.777948 5.204109 7.174548 45 H 4.590585 6.866895 5.949504 7.118388 6.728783 46 H 4.607328 5.585628 4.433156 5.980598 3.873831 47 H 2.679967 8.980218 7.720874 9.143759 8.229169 48 H 2.681645 8.063460 6.643603 8.310657 6.133731 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089273 4.956722 0.000000 41 H 4.539055 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386552 4.713441 43 H 6.827084 5.587032 6.720663 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751696 7.212176 45 H 8.028018 6.750529 7.502125 9.377109 11.220057 46 H 5.572215 4.981704 4.349448 6.058825 9.512657 47 H 9.767844 8.559960 8.846238 10.815681 13.321224 48 H 7.891030 7.263080 6.410675 8.124075 11.940112 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671660 0.000000 44 H 5.915870 4.171001 9.359891 0.000000 45 H 11.718485 9.246845 2.268855 10.115413 0.000000 46 H 8.534102 7.940650 4.799770 7.370451 4.300816 47 H 13.268956 11.108349 4.719278 11.245628 2.455906 48 H 10.578112 10.068730 6.354237 8.872785 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864307269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3140 1671. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1289 581. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000345 -0.000001189 -0.000000883 2 9 0.000000199 -0.000001212 -0.000000287 3 9 0.000000004 0.000000026 -0.000000097 4 8 -0.000000115 0.000000588 0.000000227 5 7 -0.000000130 -0.000000468 0.000001082 6 7 0.000000173 0.000000049 -0.000000592 7 7 -0.000000371 -0.000000009 0.000001658 8 7 -0.000000425 -0.000000571 0.000002167 9 7 -0.000000202 0.000001621 0.000000055 10 6 -0.000000014 -0.000000045 0.000000036 11 6 0.000000133 -0.000000218 -0.000000719 12 6 -0.000000056 -0.000000568 0.000000543 13 6 -0.000000002 -0.000000061 -0.000000023 14 6 0.000000169 0.000000384 -0.000001183 15 6 0.000000127 -0.000000421 -0.000000633 16 6 0.000000120 -0.000000604 -0.000000181 17 6 -0.000000071 0.000000544 0.000000139 18 6 0.000000163 -0.000000304 -0.000000529 19 6 0.000000111 -0.000000606 -0.000000181 20 6 -0.000000075 0.000000587 0.000000087 21 6 -0.000000083 -0.000001136 0.000001603 22 6 0.000000256 -0.000000950 -0.000000829 23 6 0.000000012 0.000000010 -0.000000075 24 6 0.000000072 0.000000113 -0.000000475 25 6 -0.000000258 -0.000000125 0.000001989 26 6 0.000000075 -0.000000158 -0.000000571 27 6 -0.000000051 0.000000769 -0.000000203 28 6 0.000000044 0.000000204 -0.000000359 29 6 -0.000000183 0.000001172 -0.000000135 30 6 -0.000000093 0.000000893 -0.000000192 31 6 -0.000000063 0.000001324 -0.000000093 32 1 0.000000241 -0.000000658 -0.000000863 33 1 -0.000000050 -0.000000616 0.000000574 34 1 0.000000073 -0.000001137 0.000000363 35 1 0.000000095 0.000000835 -0.000001013 36 1 0.000000167 0.000000511 -0.000001197 37 1 0.000000286 0.000000259 -0.000001673 38 1 -0.000000191 0.000000550 0.000000710 39 1 -0.000000169 0.000000988 0.000000237 40 1 0.000000180 -0.000001054 -0.000000313 41 1 -0.000000161 0.000001049 0.000000184 42 1 -0.000000113 -0.000001454 0.000001429 43 1 0.000000290 -0.000001301 -0.000000881 44 1 -0.000000517 0.000000340 0.000002462 45 1 0.000000226 -0.000000662 -0.000000752 46 1 -0.000000075 0.000000996 -0.000000173 47 1 0.000000109 0.000000021 -0.000000500 48 1 -0.000000202 0.000001695 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= -2.55D-11 DEPred=-2.00D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00241 0.00309 0.00476 0.00602 Eigenvalues --- 0.00674 0.00958 0.01242 0.01343 0.01459 Eigenvalues --- 0.01745 0.01838 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02122 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02381 Eigenvalues --- 0.02444 0.02494 0.02806 0.02982 0.03793 Eigenvalues --- 0.04749 0.04885 0.05193 0.05523 0.05594 Eigenvalues --- 0.05623 0.05810 0.05964 0.06440 0.07140 Eigenvalues --- 0.07970 0.08142 0.08276 0.09421 0.12503 Eigenvalues --- 0.14558 0.15102 0.15305 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16028 0.16092 0.16113 0.16278 0.17300 Eigenvalues --- 0.18050 0.18705 0.19876 0.20793 0.21952 Eigenvalues --- 0.22404 0.22680 0.22987 0.23923 0.24059 Eigenvalues --- 0.24201 0.24376 0.24764 0.24984 0.25002 Eigenvalues --- 0.25196 0.25550 0.25765 0.25921 0.26464 Eigenvalues --- 0.26755 0.27657 0.28372 0.29197 0.30651 Eigenvalues --- 0.31425 0.31756 0.32815 0.34224 0.34429 Eigenvalues --- 0.34541 0.34644 0.34677 0.34829 0.35136 Eigenvalues --- 0.35230 0.35430 0.35460 0.35515 0.35538 Eigenvalues --- 0.35622 0.35671 0.35695 0.35936 0.36102 Eigenvalues --- 0.36140 0.40847 0.41157 0.41253 0.41902 Eigenvalues --- 0.42505 0.42843 0.43858 0.44193 0.45298 Eigenvalues --- 0.45553 0.46118 0.46472 0.46907 0.47145 Eigenvalues --- 0.47218 0.47974 0.48576 0.49341 0.50594 Eigenvalues --- 0.51496 0.53104 0.53500 0.54764 0.59373 Eigenvalues --- 0.62281 0.63667 1.25537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.47702352D-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: 0.75174 0.24826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 -0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 -0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.904182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797301 2.573576 2 9 0 -3.572541 -1.098419 1.758832 3 9 0 -7.054926 -1.117125 -1.393176 4 8 0 -0.881716 0.252791 -1.295750 5 7 0 -2.101984 2.062034 0.695733 6 7 0 1.546508 -1.029319 0.246037 7 7 0 -1.784170 2.764212 -0.427580 8 7 0 -3.431849 3.813250 0.716047 9 7 0 8.648444 1.035965 -1.643972 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253979 12 6 0 -1.422381 0.808344 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814775 -2.554200 -0.940795 15 6 0 0.474841 -1.414757 0.869820 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549152 -0.279331 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205051 20 6 0 -4.888528 -0.492206 -2.102423 21 6 0 -3.085892 2.704590 1.356703 22 6 0 2.416886 -1.384967 2.367395 23 6 0 -5.756566 -0.906212 -1.100432 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612487 3.799582 -0.367553 26 6 0 5.139507 -0.612957 1.259006 27 6 0 4.011826 -0.108630 -0.820273 28 6 0 6.346332 -0.200625 0.711970 29 6 0 5.214503 0.305580 -1.377632 30 6 0 6.393540 0.263672 -0.614558 31 6 0 7.637192 0.689626 -1.183056 32 1 0 -1.540539 -2.025548 1.019921 33 1 0 -0.360865 1.019664 1.141204 34 1 0 -1.843044 0.425634 1.926031 35 1 0 -0.159449 -2.148563 -1.712273 36 1 0 -1.805394 -2.721168 -1.370691 37 1 0 -0.415387 -3.517961 -0.613608 38 1 0 -1.053943 1.213273 -1.363789 39 1 0 -2.850314 0.035666 -2.542273 40 1 0 -6.007808 -1.438520 0.982794 41 1 0 -5.257993 -0.342881 -3.110323 42 1 0 -3.505705 2.338473 2.282920 43 1 0 3.105255 -1.444869 3.197204 44 1 0 -2.617588 4.566498 -1.129469 45 1 0 5.127184 -0.974772 2.281496 46 1 0 3.099472 -0.077146 -1.403565 47 1 0 7.255303 -0.237332 1.302329 48 1 0 5.248272 0.662992 -2.401074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155480 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149156 4.803143 7 N 6.021465 4.785247 6.616497 2.806311 1.362311 8 N 7.242398 5.023116 6.471794 4.819479 2.199025 9 N 9.387919 12.864181 15.852272 9.568624 11.049830 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743367 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021868 4.438775 5.673239 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528838 3.603095 1.347561 5.014540 5.039113 24 C 4.000227 7.646426 11.182985 5.224339 6.605352 25 C 7.163129 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739868 12.489694 6.597835 7.740288 27 C 4.998147 8.071809 11.127367 4.929854 6.662487 28 C 6.106232 10.014290 13.596520 7.515398 8.746082 29 C 6.318845 9.435082 12.351649 6.096998 7.804804 30 C 6.798024 10.334943 13.541569 7.307085 8.782079 31 C 8.226278 11.726463 14.804284 8.530845 10.013237 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979491 2.541979 5.225042 36 H 4.791938 3.943353 5.489176 3.115001 5.218917 37 H 3.806169 4.631445 7.103184 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498188 42 H 5.944453 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153847 6.242165 6.758038 44 H 8.098144 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716288 12.725065 7.100033 7.999857 46 H 4.927123 7.453825 10.207520 3.996290 6.003190 47 H 6.805362 10.871618 14.588435 8.555776 9.654733 48 H 7.141162 9.910304 12.472103 6.242335 8.097765 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644523 12.618101 0.000000 10 C 3.241954 3.009596 4.532493 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413840 1.555442 13 C 4.693937 3.474173 4.460850 11.858896 1.542539 14 C 3.051146 5.430343 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740889 12.954649 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630667 3.857876 21 C 6.052667 2.209458 1.326369 12.226324 3.629876 22 C 2.320389 6.532721 7.997257 7.796428 4.857428 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665136 4.163523 26 C 3.756210 7.885883 9.662001 4.843435 6.866420 27 C 2.839451 6.480818 8.552761 4.846318 5.620749 28 C 4.893071 8.728912 10.569959 3.518428 7.962154 29 C 4.227582 7.478563 9.562774 3.520844 6.912363 30 C 5.089811 8.553514 10.531301 2.596290 7.990030 31 C 6.487951 9.676606 11.657070 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.939000 2.744145 4.173228 9.430011 2.165857 34 H 4.053187 3.318418 3.932469 11.099042 2.198739 35 H 2.828068 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049713 11.111861 2.785796 37 H 3.283499 6.432253 8.038264 10.195730 3.518522 38 H 3.792506 1.953236 4.091459 9.708051 1.947488 39 H 5.314217 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123008 5.855580 15.093995 4.741088 41 H 7.618240 5.377601 5.937116 14.051349 4.728106 42 H 6.404355 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400129 8.748582 7.766496 5.879981 44 H 7.109492 2.106055 2.153214 11.817481 5.001005 45 H 4.119139 8.311793 9.931406 5.643725 7.164725 46 H 2.457543 5.733744 7.892154 5.664619 4.833886 47 H 5.859466 9.680595 11.444045 3.498973 8.943348 48 H 4.855324 7.600331 9.746028 3.503353 7.231530 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719160 8.380030 6.637848 4.749049 27 C 5.236289 5.802924 7.086073 5.412155 4.131906 28 C 7.387363 7.839143 9.482209 7.717021 5.997787 29 C 6.600961 7.066816 8.355925 6.687404 5.520417 30 C 7.570069 7.998901 9.479704 7.746396 6.328626 31 C 8.947103 9.318938 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736493 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908417 8.652143 6.941515 4.881671 46 H 4.580854 5.195571 6.237610 4.655242 3.721044 47 H 8.327869 8.745790 10.467575 8.690549 6.895510 48 H 7.060713 7.487699 8.599286 7.017355 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842027 4.575433 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162703 9.209863 2.517859 10.531900 10.577111 27 C 8.139443 7.623182 2.489687 9.449129 9.000408 28 C 10.357495 10.204014 3.790169 11.720523 11.585677 29 C 9.460888 8.792229 3.771919 10.754309 10.160366 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633941 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584568 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389430 2.218652 8.954001 9.638163 44 H 5.849423 4.976865 7.979399 6.433921 5.629768 45 H 9.290112 9.603854 2.749799 10.659834 10.943770 46 H 7.375207 6.662173 2.676662 8.641615 8.029248 47 H 11.289976 11.234786 4.665171 12.660987 12.614671 48 H 9.795724 8.869728 4.638924 11.036210 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935637 0.000000 26 C 8.869772 3.039276 11.152460 1.406630 9.066952 27 C 7.939209 3.786040 9.804903 1.406236 7.704583 28 C 9.890542 4.425342 12.258173 2.431638 9.870536 29 C 9.062473 4.970900 11.041270 2.431521 8.630764 30 C 9.985169 5.236777 12.215965 2.813365 9.678440 31 C 11.202455 6.645392 13.488747 4.245599 10.742104 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641291 3.882537 34 H 2.657527 4.649739 5.123373 6.049642 4.151638 35 H 6.444825 4.885107 5.765892 4.930416 6.573134 36 H 6.206223 5.795375 4.356474 6.425505 6.646643 37 H 7.052225 4.632258 5.965436 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353508 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827472 9.486575 2.146062 9.897315 5.628631 42 H 1.080815 6.996300 5.200137 8.200781 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543648 6.309087 8.499837 1.081065 45 H 9.046964 2.742509 11.397287 2.166847 9.471770 46 H 7.322286 4.049255 8.899924 2.149077 6.980603 47 H 10.751659 5.085441 13.248751 3.414299 10.791592 48 H 9.367353 5.911783 11.191985 3.414225 8.704306 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738765 4.923501 6.830801 6.159479 7.019702 34 H 7.090812 6.489000 8.302531 7.793432 8.621029 35 H 6.266220 4.728269 7.210867 5.917276 7.068629 36 H 7.719554 6.400654 8.783010 7.644620 8.758055 37 H 6.542368 5.591643 7.647400 6.848274 7.788597 38 H 6.969433 5.263540 7.814855 6.333839 7.545071 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181256 10.267070 12.418958 11.599731 12.619129 41 H 11.281489 9.551375 12.218451 10.634656 11.931261 42 H 9.192335 8.493020 10.294539 9.673382 10.521180 43 H 2.930336 4.329841 4.269556 5.333116 5.316151 44 H 9.628297 8.117977 10.318344 8.919566 9.998994 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335468 3.267974 0.000000 34 H 9.980530 2.630748 1.779236 0.000000 35 H 8.314024 3.063891 4.268555 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103411 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478491 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785407 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723880 5.440618 5.937713 44 H 10.963281 7.016764 4.777948 5.204109 7.174548 45 H 4.590586 6.866893 5.949514 7.118396 6.728778 46 H 4.607328 5.585629 4.433145 5.980590 3.873839 47 H 2.679968 8.980217 7.720881 9.143765 8.229165 48 H 2.681645 8.063461 6.643595 8.310652 6.133736 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172475 4.719839 2.450006 0.000000 40 H 4.984411 6.176386 6.089273 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587032 6.720663 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751696 7.212176 45 H 8.028013 6.750521 7.502131 9.377110 11.220059 46 H 5.572220 4.981714 4.349439 6.058822 9.512654 47 H 9.767840 8.559954 8.846242 10.815682 13.321226 48 H 7.891035 7.263087 6.410669 8.124073 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359891 0.000000 45 H 11.718485 9.246856 2.268856 10.115426 0.000000 46 H 8.534100 7.940639 4.799769 7.370436 4.300816 47 H 13.268957 11.108358 4.719279 11.245639 2.455906 48 H 10.578110 10.068721 6.354236 8.872772 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864474859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2540 2100. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3319 2890. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000317 -0.000001223 -0.000000905 2 9 0.000000195 -0.000001212 -0.000000286 3 9 0.000000016 0.000000031 -0.000000094 4 8 -0.000000112 0.000000556 0.000000223 5 7 -0.000000156 -0.000000540 0.000001176 6 7 0.000000095 0.000000013 -0.000000566 7 7 -0.000000297 0.000000044 0.000001544 8 7 -0.000000326 -0.000000669 0.000002139 9 7 -0.000000165 0.000001633 0.000000039 10 6 0.000000009 -0.000000074 0.000000030 11 6 0.000000157 -0.000000210 -0.000000688 12 6 -0.000000028 -0.000000626 0.000000533 13 6 0.000000009 -0.000000052 -0.000000012 14 6 0.000000177 0.000000385 -0.000001174 15 6 0.000000158 -0.000000383 -0.000000672 16 6 0.000000099 -0.000000615 -0.000000163 17 6 -0.000000088 0.000000549 0.000000115 18 6 0.000000155 -0.000000292 -0.000000591 19 6 0.000000106 -0.000000603 -0.000000196 20 6 -0.000000088 0.000000583 0.000000091 21 6 -0.000000172 -0.000000977 0.000001576 22 6 0.000000250 -0.000000948 -0.000000775 23 6 0.000000015 0.000000006 -0.000000067 24 6 0.000000077 0.000000117 -0.000000483 25 6 -0.000000381 -0.000000072 0.000002078 26 6 0.000000160 -0.000000136 -0.000000567 27 6 -0.000000013 0.000000789 -0.000000266 28 6 0.000000065 0.000000273 -0.000000520 29 6 -0.000000028 0.000001164 -0.000000056 30 6 -0.000000036 0.000000911 -0.000000216 31 6 -0.000000332 0.000001232 0.000000029 32 1 0.000000242 -0.000000654 -0.000000870 33 1 -0.000000038 -0.000000604 0.000000574 34 1 0.000000064 -0.000001132 0.000000366 35 1 0.000000092 0.000000833 -0.000001011 36 1 0.000000165 0.000000509 -0.000001200 37 1 0.000000284 0.000000263 -0.000001677 38 1 -0.000000201 0.000000575 0.000000711 39 1 -0.000000160 0.000000994 0.000000233 40 1 0.000000184 -0.000001053 -0.000000317 41 1 -0.000000159 0.000001051 0.000000186 42 1 -0.000000096 -0.000001463 0.000001417 43 1 0.000000317 -0.000001301 -0.000000851 44 1 -0.000000503 0.000000313 0.000002472 45 1 0.000000212 -0.000000657 -0.000000727 46 1 -0.000000088 0.000000978 -0.000000174 47 1 0.000000064 0.000000029 -0.000000501 48 1 -0.000000219 0.000001665 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000017 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 4.82D-11 DEPred=-1.90D-12 R=-2.53D+01 Trust test=-2.53D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00241 0.00321 0.00480 0.00584 Eigenvalues --- 0.00684 0.00956 0.01235 0.01345 0.01461 Eigenvalues --- 0.01745 0.01832 0.01898 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02377 Eigenvalues --- 0.02444 0.02498 0.02802 0.02973 0.03793 Eigenvalues --- 0.04753 0.04882 0.05193 0.05523 0.05595 Eigenvalues --- 0.05623 0.05808 0.05949 0.06443 0.07131 Eigenvalues --- 0.07966 0.08146 0.08257 0.09414 0.12488 Eigenvalues --- 0.14534 0.15046 0.15336 0.15978 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16026 0.16089 0.16110 0.16279 0.17294 Eigenvalues --- 0.18061 0.18695 0.19884 0.20676 0.21951 Eigenvalues --- 0.22400 0.22667 0.22960 0.23916 0.24047 Eigenvalues --- 0.24198 0.24379 0.24762 0.24975 0.25003 Eigenvalues --- 0.25208 0.25523 0.25765 0.25924 0.26469 Eigenvalues --- 0.26767 0.27658 0.28354 0.29187 0.30657 Eigenvalues --- 0.31450 0.31746 0.32665 0.34203 0.34427 Eigenvalues --- 0.34542 0.34648 0.34677 0.34826 0.35136 Eigenvalues --- 0.35225 0.35429 0.35453 0.35512 0.35538 Eigenvalues --- 0.35625 0.35683 0.35696 0.35935 0.36095 Eigenvalues --- 0.36113 0.40773 0.41177 0.41238 0.41889 Eigenvalues --- 0.42500 0.42832 0.43889 0.44155 0.45301 Eigenvalues --- 0.45566 0.46136 0.46505 0.46901 0.47146 Eigenvalues --- 0.47199 0.47988 0.48570 0.49399 0.50628 Eigenvalues --- 0.51492 0.53144 0.53500 0.54772 0.59327 Eigenvalues --- 0.62269 0.63601 1.25468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.38912263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72343095D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 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0.00000 -0.00000 -0.00000 0.01102 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D105 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.287156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797308 2.573572 2 9 0 -3.572541 -1.098423 1.758830 3 9 0 -7.054927 -1.117120 -1.393175 4 8 0 -0.881716 0.252793 -1.295750 5 7 0 -2.101984 2.062033 0.695737 6 7 0 1.546508 -1.029319 0.246035 7 7 0 -1.784170 2.764213 -0.427574 8 7 0 -3.431847 3.813250 0.716056 9 7 0 8.648445 1.035962 -1.643972 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586230 0.253976 12 6 0 -1.422380 0.808341 0.997002 13 6 0 -3.056920 -0.468013 -0.479524 14 6 0 -0.814775 -2.554199 -0.940801 15 6 0 0.474841 -1.414759 0.869817 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549153 -0.279326 -1.777021 18 6 0 2.658877 -1.000631 1.069806 19 6 0 -5.327528 -1.114226 0.205050 20 6 0 -4.888529 -0.492200 -2.102422 21 6 0 -3.085891 2.704587 1.356710 22 6 0 2.416885 -1.384972 2.367393 23 6 0 -5.756567 -0.906209 -1.100432 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612487 3.799583 -0.367545 26 6 0 5.139503 -0.612932 1.259014 27 6 0 4.011831 -0.108654 -0.820281 28 6 0 6.346328 -0.200601 0.711979 29 6 0 5.214509 0.305555 -1.377641 30 6 0 6.393541 0.263671 -0.614558 31 6 0 7.637193 0.689624 -1.183056 32 1 0 -1.540539 -2.025551 1.019917 33 1 0 -0.360864 1.019661 1.141206 34 1 0 -1.843043 0.425630 1.926032 35 1 0 -0.159449 -2.148559 -1.712278 36 1 0 -1.805394 -2.721165 -1.370697 37 1 0 -0.415387 -3.517960 -0.613616 38 1 0 -1.053943 1.213276 -1.363788 39 1 0 -2.850315 0.035672 -2.542273 40 1 0 -6.007808 -1.438522 0.982793 41 1 0 -5.257995 -0.342873 -3.110322 42 1 0 -3.505702 2.338469 2.282926 43 1 0 3.105255 -1.444877 3.197201 44 1 0 -2.617588 4.566500 -1.129459 45 1 0 5.127175 -0.974725 2.281511 46 1 0 3.099480 -0.077189 -1.403581 47 1 0 7.255294 -0.237289 1.302344 48 1 0 5.248280 0.662948 -2.401089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155480 3.644336 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756678 3.149156 4.803143 7 N 6.021465 4.785247 6.616496 2.806311 1.362311 8 N 7.242397 5.023116 6.471794 4.819480 2.199025 9 N 9.387920 12.864181 15.852273 9.568625 11.049831 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743367 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419450 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051337 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027079 10.194550 5.194387 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224340 6.605350 25 C 7.163129 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739864 12.489693 6.597831 7.740274 27 C 4.998147 8.071812 11.127370 4.929860 6.662501 28 C 6.106232 10.014287 13.596519 7.515395 8.746070 29 C 6.318845 9.435085 12.351652 6.097003 7.804817 30 C 6.798025 10.334943 13.541570 7.307086 8.782079 31 C 8.226278 11.726463 14.804285 8.530846 10.013237 32 H 2.780665 2.352571 6.087425 3.314696 4.138678 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979493 2.541979 5.225042 36 H 4.791937 3.943354 5.489177 3.115000 5.218918 37 H 3.806168 4.631445 7.103185 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603270 4.774862 5.498188 42 H 5.944452 3.477264 6.168615 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242166 6.758038 44 H 8.098144 6.430047 7.215474 4.652846 3.141583 45 H 4.459172 8.716281 12.725063 7.100027 7.999832 46 H 4.927123 7.453833 10.207524 3.996303 6.003218 47 H 6.805362 10.871612 14.588433 8.555771 9.654714 48 H 7.141163 9.910310 12.472107 6.242344 8.097787 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644525 12.618103 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413840 1.555442 13 C 4.693937 3.474173 4.460851 11.858897 1.542539 14 C 3.051146 5.430344 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360186 4.740889 12.954649 2.585443 17 C 5.533625 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013057 7.771454 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052666 2.209458 1.326369 12.226325 3.629876 22 C 2.320389 6.532720 7.997255 7.796429 4.857428 23 C 7.427182 5.450200 5.565720 14.545509 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665138 4.163523 26 C 3.756211 7.885869 9.661984 4.843434 6.866416 27 C 2.839450 6.480834 8.552778 4.846318 5.620754 28 C 4.893072 8.728900 10.569944 3.518428 7.962150 29 C 4.227581 7.478578 9.562790 3.520844 6.912367 30 C 5.089811 8.553515 10.531301 2.596289 7.990030 31 C 6.487951 9.676608 11.657071 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.938999 2.744145 4.173227 9.430012 2.165857 34 H 4.053186 3.318418 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221396 9.366153 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283499 6.432253 8.038265 10.195729 3.518522 38 H 3.792507 1.953237 4.091460 9.708052 1.947488 39 H 5.314218 3.612970 5.022448 11.577089 2.721304 40 H 7.601180 6.123009 5.855580 15.093995 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728106 42 H 6.404354 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400129 8.748582 7.766497 5.879981 44 H 7.109492 2.106055 2.153214 11.817483 5.001005 45 H 4.119141 8.311768 9.931376 5.643724 7.164717 46 H 2.457541 5.733776 7.892186 5.664618 4.833897 47 H 5.859466 9.680575 11.444020 3.498973 8.943343 48 H 4.855322 7.600357 9.746056 3.503353 7.231537 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719150 8.380027 6.637856 4.749050 27 C 5.236288 5.802935 7.086077 5.412148 4.131906 28 C 7.387364 7.839134 9.482207 7.717027 5.997788 29 C 6.600960 7.066825 8.355929 6.687397 5.520416 30 C 7.570068 7.998901 9.479704 7.746395 6.328626 31 C 8.947102 9.318938 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447612 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384114 6.908398 8.652137 6.941528 4.881673 46 H 4.580852 5.195592 6.237618 4.655227 3.721043 47 H 8.327870 8.745776 10.467571 8.690558 6.895511 48 H 7.060712 7.487715 8.599292 7.017344 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842025 4.575434 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272916 5.643122 5.158446 26 C 9.162699 9.209861 2.517859 10.531898 10.577110 27 C 8.139447 7.623186 2.489687 9.449133 9.000412 28 C 10.357493 10.204012 3.790169 11.720520 11.585676 29 C 9.460892 8.792233 3.771919 10.754312 10.160369 30 C 10.499835 10.025135 4.287570 11.830207 11.404832 31 C 11.846391 11.243932 5.719788 13.163005 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132820 35 H 4.584569 3.871475 4.123189 5.608479 5.025927 36 H 3.394625 3.027932 5.370848 4.179792 3.874201 37 H 4.565795 4.654326 4.315316 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115004 4.422411 5.399646 43 H 7.615020 8.389431 2.218653 8.954000 9.638163 44 H 5.849423 4.976865 7.979398 6.433921 5.629768 45 H 9.290106 9.603850 2.749800 10.659830 10.943767 46 H 7.375214 6.662180 2.676662 8.641621 8.029254 47 H 11.289971 11.234783 4.665171 12.660983 12.614669 48 H 9.795729 8.869734 4.638924 11.036215 10.206786 21 22 23 24 25 21 C 0.000000 22 C 6.930116 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723605 5.706736 7.935636 0.000000 26 C 8.869756 3.039275 11.152459 1.406630 9.066936 27 C 7.939224 3.786041 9.804906 1.406236 7.704601 28 C 9.890528 4.425342 12.258172 2.431638 9.870522 29 C 9.062486 4.970901 11.041274 2.431521 8.630781 30 C 9.985169 5.236778 12.215966 2.813365 9.678441 31 C 11.202455 6.645393 13.488748 4.245599 10.742105 32 H 4.987559 4.229330 4.850124 5.704830 6.083280 33 H 3.211104 3.873201 6.152034 4.641290 3.882538 34 H 2.657526 4.649738 5.123373 6.049640 4.151638 35 H 6.444826 4.885107 5.765893 4.930417 6.573134 36 H 6.206224 5.795375 4.356476 6.425505 6.646643 37 H 7.052225 4.632259 5.965437 5.385496 7.644229 38 H 3.708629 5.720074 5.164905 5.634399 3.179708 39 H 4.730822 7.339376 3.378217 7.478977 4.353508 40 H 5.083578 8.537882 2.164787 10.008923 6.386654 41 H 5.827472 9.486576 2.146062 9.897316 5.628631 42 H 1.080815 6.996298 5.200138 8.200779 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543647 6.309087 8.499836 1.081065 45 H 9.046936 2.742508 11.397284 2.166847 9.471741 46 H 7.322315 4.049256 8.899930 2.149077 6.980637 47 H 10.751637 5.085441 13.248748 3.414299 10.791569 48 H 9.367377 5.911784 11.191990 3.414225 8.704335 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432235 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738752 4.923514 6.830790 6.159490 7.019702 34 H 7.090801 6.489010 8.302522 7.793440 8.621029 35 H 6.266228 4.728261 7.210873 5.917269 7.068629 36 H 7.719561 6.400647 8.783015 7.644614 8.758055 37 H 6.542380 5.591632 7.647409 6.848265 7.788596 38 H 6.969426 5.263551 7.814849 6.333849 7.545072 39 H 8.871733 7.076378 9.758289 8.152949 9.445472 40 H 11.181253 10.267073 12.418955 11.599734 12.619130 41 H 11.281489 9.551378 12.218451 10.634659 11.931262 42 H 9.192319 8.493033 10.294525 9.673395 10.521179 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628280 8.117995 10.318330 8.919584 9.998995 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335468 3.267975 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903052 1.774210 38 H 8.708772 4.050780 2.606307 3.473612 3.496212 39 H 10.595421 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079231 5.806011 6.626755 6.133299 5.586610 42 H 11.785407 4.949922 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723881 5.440617 5.937713 44 H 10.963282 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866896 5.949491 7.118377 6.728791 46 H 4.607328 5.585627 4.433170 5.980609 3.873821 47 H 2.679967 8.980218 7.720865 9.143751 8.229174 48 H 2.681645 8.063459 6.643613 8.310665 6.133724 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984413 6.176387 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811032 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587032 6.720664 8.402523 9.378249 44 H 7.336752 8.394896 3.707291 4.751696 7.212176 45 H 8.028026 6.750541 7.502118 9.377107 11.220054 46 H 5.572207 4.981691 4.349461 6.058830 9.512660 47 H 9.767849 8.559969 8.846232 10.815679 13.321222 48 H 7.891024 7.263070 6.410685 8.124079 11.940115 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532959 7.671660 0.000000 44 H 5.915870 4.171001 9.359892 0.000000 45 H 11.718484 9.246828 2.268853 10.115397 0.000000 46 H 8.534105 7.940665 4.799771 7.370472 4.300816 47 H 13.268956 11.108335 4.719278 11.245615 2.455906 48 H 10.578115 10.068743 6.354238 8.872804 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864019731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2729 1535. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 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 0.000000288 -0.000001203 -0.000000870 2 9 0.000000202 -0.000001210 -0.000000298 3 9 0.000000008 0.000000027 -0.000000098 4 8 -0.000000097 0.000000561 0.000000235 5 7 -0.000000160 -0.000000555 0.000001256 6 7 0.000000061 0.000000009 -0.000000534 7 7 -0.000000287 0.000000039 0.000001458 8 7 -0.000000289 -0.000000728 0.000002152 9 7 -0.000000240 0.000001607 0.000000073 10 6 -0.000000007 -0.000000073 0.000000016 11 6 0.000000181 -0.000000234 -0.000000690 12 6 -0.000000020 -0.000000654 0.000000525 13 6 0.000000004 -0.000000047 0.000000024 14 6 0.000000172 0.000000411 -0.000001166 15 6 0.000000214 -0.000000379 -0.000000721 16 6 0.000000115 -0.000000607 -0.000000165 17 6 -0.000000087 0.000000546 0.000000108 18 6 0.000000145 -0.000000282 -0.000000660 19 6 0.000000100 -0.000000603 -0.000000202 20 6 -0.000000083 0.000000585 0.000000081 21 6 -0.000000233 -0.000000927 0.000001556 22 6 0.000000262 -0.000000957 -0.000000767 23 6 0.000000011 0.000000003 -0.000000051 24 6 0.000000077 0.000000108 -0.000000462 25 6 -0.000000397 -0.000000026 0.000002103 26 6 0.000000094 -0.000000160 -0.000000545 27 6 -0.000000083 0.000000767 -0.000000218 28 6 0.000000047 0.000000203 -0.000000361 29 6 -0.000000184 0.000001180 -0.000000147 30 6 -0.000000096 0.000000887 -0.000000173 31 6 0.000000030 0.000001357 -0.000000138 32 1 0.000000231 -0.000000660 -0.000000870 33 1 -0.000000026 -0.000000597 0.000000575 34 1 0.000000066 -0.000001133 0.000000369 35 1 0.000000088 0.000000826 -0.000001007 36 1 0.000000164 0.000000509 -0.000001200 37 1 0.000000285 0.000000266 -0.000001677 38 1 -0.000000200 0.000000574 0.000000717 39 1 -0.000000163 0.000000990 0.000000229 40 1 0.000000185 -0.000001052 -0.000000316 41 1 -0.000000158 0.000001050 0.000000183 42 1 -0.000000083 -0.000001469 0.000001400 43 1 0.000000323 -0.000001299 -0.000000839 44 1 -0.000000498 0.000000308 0.000002468 45 1 0.000000218 -0.000000677 -0.000000750 46 1 -0.000000086 0.000001000 -0.000000168 47 1 0.000000114 0.000000012 -0.000000496 48 1 -0.000000207 0.000001703 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000024 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -6.64D-11 DEPred=-1.29D-12 R= 5.16D+01 Trust test= 5.16D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00242 0.00310 0.00477 0.00604 Eigenvalues --- 0.00674 0.00957 0.01240 0.01345 0.01460 Eigenvalues --- 0.01745 0.01837 0.01900 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02380 Eigenvalues --- 0.02444 0.02498 0.02807 0.02986 0.03793 Eigenvalues --- 0.04753 0.04883 0.05193 0.05523 0.05594 Eigenvalues --- 0.05623 0.05814 0.05961 0.06441 0.07131 Eigenvalues --- 0.07976 0.08144 0.08264 0.09420 0.12498 Eigenvalues --- 0.14544 0.15075 0.15337 0.15978 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16023 0.16091 0.16111 0.16275 0.17294 Eigenvalues --- 0.18056 0.18714 0.19945 0.20811 0.21953 Eigenvalues --- 0.22402 0.22677 0.22973 0.23924 0.24054 Eigenvalues --- 0.24197 0.24382 0.24765 0.24975 0.25003 Eigenvalues --- 0.25207 0.25545 0.25765 0.25931 0.26461 Eigenvalues --- 0.26772 0.27660 0.28361 0.29182 0.30657 Eigenvalues --- 0.31441 0.31768 0.32776 0.34261 0.34428 Eigenvalues --- 0.34541 0.34647 0.34677 0.34833 0.35138 Eigenvalues --- 0.35226 0.35429 0.35458 0.35515 0.35538 Eigenvalues --- 0.35624 0.35680 0.35697 0.35933 0.36103 Eigenvalues --- 0.36124 0.40839 0.41197 0.41230 0.41898 Eigenvalues --- 0.42492 0.42810 0.43896 0.44176 0.45279 Eigenvalues --- 0.45560 0.46132 0.46510 0.46880 0.47147 Eigenvalues --- 0.47196 0.47959 0.48563 0.49388 0.50686 Eigenvalues --- 0.51489 0.53112 0.53493 0.54779 0.59359 Eigenvalues --- 0.62366 0.63622 1.25530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.17019098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71853020D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 -0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 -0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 0.00000 0.00000 2.10722 A38 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A46 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A47 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20900 0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 A59 2.25057 0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 -0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 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-0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.388505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754275 -1.797284 2.573587 2 9 0 -3.572545 -1.098407 1.758835 3 9 0 -7.054921 -1.117138 -1.393182 4 8 0 -0.881712 0.252788 -1.295747 5 7 0 -2.101987 2.062038 0.695726 6 7 0 1.546508 -1.029318 0.246042 7 7 0 -1.784173 2.764212 -0.427590 8 7 0 -3.431856 3.813251 0.716030 9 7 0 8.648442 1.035966 -1.643974 10 6 0 -1.568321 -0.225330 -0.156086 11 6 0 -0.895455 -1.586226 0.253990 12 6 0 -1.422382 0.808350 0.997000 13 6 0 -3.056918 -0.468015 -0.479523 14 6 0 -0.814775 -2.554203 -0.940780 15 6 0 0.474841 -1.414750 0.869829 16 6 0 -3.985583 -0.889112 0.476966 17 6 0 -3.549148 -0.279341 -1.777023 18 6 0 2.658878 -1.000626 1.069811 19 6 0 -5.327527 -1.114227 0.205049 20 6 0 -4.888522 -0.492220 -2.102427 21 6 0 -3.085898 2.704594 1.356692 22 6 0 2.416887 -1.384953 2.367402 23 6 0 -5.756563 -0.906221 -1.100436 24 6 0 3.952182 -0.572675 0.505852 25 6 0 -2.612493 3.799580 -0.367569 26 6 0 5.139519 -0.613016 1.258986 27 6 0 4.011815 -0.108575 -0.820253 28 6 0 6.346344 -0.200683 0.711949 29 6 0 5.214492 0.305636 -1.377613 30 6 0 6.393540 0.263671 -0.614559 31 6 0 7.637191 0.689627 -1.183057 32 1 0 -1.540539 -2.025541 1.019933 33 1 0 -0.360866 1.019672 1.141203 34 1 0 -1.843045 0.425643 1.926032 35 1 0 -0.159448 -2.148569 -1.712260 36 1 0 -1.805393 -2.721174 -1.370674 37 1 0 -0.415386 -3.517962 -0.613588 38 1 0 -1.053943 1.213269 -1.363793 39 1 0 -2.850307 0.035651 -2.542276 40 1 0 -6.007809 -1.438516 0.982793 41 1 0 -5.257985 -0.342903 -3.110330 42 1 0 -3.505711 2.338479 2.282909 43 1 0 3.105257 -1.444844 3.197212 44 1 0 -2.617594 4.566492 -1.129488 45 1 0 5.127205 -0.974880 2.281458 46 1 0 3.099452 -0.077049 -1.403530 47 1 0 7.255323 -0.237436 1.302291 48 1 0 5.248251 0.663092 -2.401040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457983 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674505 4.289146 6.324136 0.000000 5 N 5.155479 3.644332 6.245178 2.954390 0.000000 6 N 2.575824 5.338353 8.756674 3.149153 4.803146 7 N 6.021463 4.785243 6.616497 2.806311 1.362311 8 N 7.242396 5.023109 6.471794 4.819479 2.199025 9 N 9.387918 12.864182 15.852267 9.568619 11.049830 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109556 6.393140 2.404962 3.867904 12 C 3.743366 2.973098 6.414512 2.420261 1.457520 13 C 5.060990 2.381913 4.152128 2.432549 2.948605 14 C 3.922451 4.124628 6.419443 2.830138 5.064065 15 C 1.768391 4.155927 7.868107 3.051334 4.331098 16 C 5.261829 1.362936 3.601428 3.752394 3.507859 17 C 6.304871 3.629560 3.624870 2.762245 3.700110 18 C 2.554118 6.270163 10.021866 4.438772 5.673243 19 C 6.562381 2.344027 2.353347 4.887370 4.553408 20 C 7.443753 4.124149 2.363649 4.154551 4.703049 21 C 6.041081 3.855044 6.157969 4.231456 1.348271 22 C 1.725343 6.027085 10.194551 5.194383 5.924228 23 C 7.528840 3.603096 1.347561 5.014540 5.039115 24 C 4.000226 7.646429 11.182982 5.224336 6.605357 25 C 7.163128 5.425271 6.705309 4.054239 2.100062 26 C 4.728746 8.739881 12.489696 6.597841 7.740323 27 C 4.998146 8.071801 11.127358 4.929837 6.662457 28 C 6.106232 10.014301 13.596521 7.515403 8.746112 29 C 6.318844 9.435075 12.351640 6.096983 7.804777 30 C 6.798023 10.334945 13.541565 7.307081 8.782081 31 C 8.226277 11.726464 14.804280 8.530840 10.013238 32 H 2.780668 2.352572 6.087423 3.314696 4.138675 33 H 3.351194 3.896486 7.469901 2.607320 2.077614 34 H 3.479483 2.311245 6.368752 3.366586 2.063611 35 H 4.396223 4.980016 6.979485 2.541980 5.225042 36 H 4.791938 3.943352 5.489169 3.115004 5.218917 37 H 3.806169 4.631446 7.103179 3.860228 5.974557 38 H 5.275987 4.630119 6.437655 0.978171 2.461792 39 H 6.521097 4.506358 4.508671 2.340160 3.892413 40 H 6.955941 2.578455 2.616292 5.859106 5.252783 41 H 8.400559 5.207711 2.603271 4.774863 5.498192 42 H 5.944452 3.477256 6.168617 4.903291 2.136822 43 H 2.457690 6.839735 11.153848 6.242160 6.758036 44 H 8.098142 6.430041 7.215474 4.652846 3.141583 45 H 4.459171 8.716308 12.725070 7.100046 7.999915 46 H 4.927121 7.453809 10.207506 3.996258 6.003128 47 H 6.805362 10.871634 14.588439 8.555786 9.654779 48 H 7.141161 9.910291 12.472090 6.242313 8.097716 6 7 8 9 10 6 N 0.000000 7 N 5.092944 0.000000 8 N 6.960996 2.263451 0.000000 9 N 7.633808 10.644524 12.618103 0.000000 10 C 3.241954 3.009596 4.532492 10.401295 0.000000 11 C 2.504673 4.492291 5.983407 10.077902 1.572561 12 C 3.571451 2.446578 3.625791 10.413839 1.555442 13 C 4.693935 3.474171 4.460848 11.858893 1.542539 14 C 3.051143 5.430344 7.080862 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577156 16 C 5.538683 4.360183 4.740885 12.954648 2.585443 17 C 5.533621 3.768198 4.793578 12.269023 2.560083 18 C 1.384480 6.013062 7.771461 6.883838 4.469130 19 C 6.874681 5.291302 5.304216 14.260783 3.879714 20 C 6.871200 4.800668 5.348146 13.630661 3.857876 21 C 6.052671 2.209457 1.326369 12.226326 3.629875 22 C 2.320389 6.532722 7.997259 7.796427 4.857428 23 C 7.427179 5.450200 5.565720 14.545504 4.347042 24 C 2.462376 6.701634 8.590957 5.409652 5.570886 25 C 6.402504 1.327292 1.358576 11.665137 4.163522 26 C 3.756208 7.885919 9.662045 4.843435 6.866430 27 C 2.839453 6.480785 8.552726 4.846318 5.620736 28 C 4.893070 8.728944 10.569999 3.518428 7.962162 29 C 4.227584 7.478533 9.562742 3.520844 6.912352 30 C 5.089811 8.553517 10.531305 2.596290 7.990028 31 C 6.487952 9.676607 11.657073 1.164055 9.307699 32 H 3.334850 5.009631 6.144992 10.967432 2.150477 33 H 2.939004 2.744145 4.173228 9.430012 2.165857 34 H 4.053189 3.318419 3.932469 11.099042 2.198739 35 H 2.828066 5.331559 7.221395 9.366155 2.847007 36 H 4.087957 5.565906 7.049711 11.111862 2.785797 37 H 3.283495 6.432253 8.038263 10.195731 3.518522 38 H 3.792507 1.953237 4.091460 9.708049 1.947487 39 H 5.314213 3.612974 5.022452 11.577081 2.721305 40 H 7.601180 6.123006 5.855575 15.093994 4.741088 41 H 7.618235 5.377604 5.937120 14.051341 4.728107 42 H 6.404358 3.239096 2.153025 12.839018 4.034265 43 H 3.363297 7.400126 8.748581 7.766493 5.879979 44 H 7.109495 2.106055 2.153215 11.817482 5.001004 45 H 4.119135 8.311853 9.931480 5.643725 7.164741 46 H 2.457548 5.733674 7.892082 5.664619 4.833861 47 H 5.859464 9.680644 11.444106 3.498973 8.943362 48 H 4.855327 7.600276 9.745967 3.503353 7.231512 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541723 2.545768 0.000000 14 C 1.539794 3.928224 3.097119 0.000000 15 C 1.512075 2.925372 3.897483 2.497952 0.000000 16 C 3.175623 3.117982 1.398075 3.851825 4.508438 17 C 3.588181 3.660793 1.400498 3.653915 4.948481 18 C 3.693477 4.464793 5.945959 4.303759 2.231930 19 C 4.457403 4.424211 2.458027 4.873540 5.848052 20 C 4.763836 4.828256 2.447280 4.711329 6.200889 21 C 4.942178 2.548020 3.665784 6.171817 5.466708 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091880 5.111175 2.804575 5.211775 6.555222 24 C 4.958861 5.570853 7.078799 5.361257 3.596314 25 C 5.686955 3.496551 4.292134 6.628041 6.184822 26 C 6.195003 6.719187 8.380037 6.637831 4.749047 27 C 5.236291 5.802901 7.086062 5.412171 4.131908 28 C 7.387361 7.839165 9.482215 7.717007 5.997786 29 C 6.600963 7.066796 8.355915 6.687417 5.520418 30 C 7.570068 7.998902 9.479702 7.746395 6.328626 31 C 8.947102 9.318938 10.779566 9.056315 7.742222 32 H 1.093527 2.836445 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838804 4.260919 3.142484 35 H 2.173493 4.204576 3.569206 1.090492 2.758259 36 H 2.180741 4.267331 2.727121 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723331 38 H 3.237207 2.423437 2.760535 3.798683 3.772629 39 H 3.777702 3.893906 2.133381 3.662721 4.980234 40 H 5.166153 5.106344 3.433366 5.649115 6.483677 41 H 5.647669 5.736496 3.432418 5.416540 7.060864 42 H 5.131594 2.887060 3.963440 6.447608 5.650515 43 H 4.968726 5.515191 7.241890 5.806919 3.512365 44 H 6.537256 4.480415 5.095265 7.347794 7.023936 45 H 6.384105 6.908461 8.652155 6.941484 4.881667 46 H 4.580858 5.195523 6.237590 4.655277 3.721047 47 H 8.327866 8.745824 10.467585 8.690527 6.895508 48 H 7.060717 7.487664 8.599270 7.017380 6.148289 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867627 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202732 2.429828 0.000000 21 C 3.807633 4.351854 6.842032 4.575431 5.043270 22 C 6.694119 7.347939 1.374776 8.045186 8.610770 23 C 2.371678 2.392369 8.691290 1.389831 1.388840 24 C 7.944123 7.846497 1.474391 9.300364 9.217790 25 C 4.958069 4.416048 7.272922 5.643119 5.158448 26 C 9.162711 9.209866 2.517859 10.531907 10.577112 27 C 8.139434 7.623171 2.489687 9.449121 9.000398 28 C 10.357503 10.204015 3.790169 11.720528 11.585678 29 C 9.460880 8.792218 3.771918 10.754301 10.160355 30 C 10.499834 10.025129 4.287569 11.830206 11.404825 31 C 11.846390 11.243925 5.719788 13.163002 12.614891 32 H 2.750368 3.860917 4.322967 3.979423 4.827959 33 H 4.150089 4.513160 3.633945 5.486130 5.771189 34 H 2.901524 4.137681 4.799444 4.180263 5.132824 35 H 4.584566 3.871469 4.123185 5.608474 5.025919 36 H 3.394621 3.027928 5.370844 4.179786 3.874194 37 H 4.565794 4.654322 4.315311 5.529670 5.601849 38 H 4.050051 2.936782 4.960726 5.112927 4.261252 39 H 3.355571 1.083148 6.668745 3.873839 2.150915 40 H 2.155714 3.873666 8.678178 1.082974 3.415678 41 H 3.845262 2.168380 8.976797 3.404631 1.083820 42 H 3.729485 4.830934 7.115011 4.422408 5.399648 43 H 7.615024 8.389428 2.218652 8.954004 9.638162 44 H 5.849419 4.976866 7.979403 6.433918 5.629769 45 H 9.290126 9.603860 2.749798 10.659845 10.943774 46 H 7.375190 6.662154 2.676662 8.641600 8.029231 47 H 11.289987 11.234791 4.665171 12.660996 12.614674 48 H 9.795710 8.869712 4.638924 11.036197 10.206767 21 22 23 24 25 21 C 0.000000 22 C 6.930121 0.000000 23 C 5.119366 8.891590 0.000000 24 C 7.810185 2.546036 9.846377 0.000000 25 C 2.096707 7.723607 5.706736 7.935643 0.000000 26 C 8.869812 3.039276 11.152464 1.406630 9.066994 27 C 7.939178 3.786038 9.804894 1.406236 7.704548 28 C 9.890577 4.425342 12.258176 2.431638 9.870573 29 C 9.062444 4.970897 11.041262 2.431521 8.630731 30 C 9.985173 5.236776 12.215961 2.813365 9.678444 31 C 11.202457 6.645390 13.488743 4.245598 10.742106 32 H 4.987556 4.229332 4.850123 5.704831 6.083278 33 H 3.211105 3.873203 6.152036 4.641296 3.882538 34 H 2.657527 4.649741 5.123377 6.049645 4.151638 35 H 6.444825 4.885106 5.765886 4.930413 6.573135 36 H 6.206221 5.795374 4.356469 6.425502 6.646643 37 H 7.052223 4.632257 5.965432 5.385491 7.644228 38 H 3.708629 5.720073 5.164904 5.634399 3.179708 39 H 4.730825 7.339373 3.378216 7.478971 4.353512 40 H 5.083574 8.537887 2.164787 10.008925 6.386650 41 H 5.827476 9.486573 2.146062 9.897310 5.628635 42 H 1.080815 6.996303 5.200138 8.200788 3.155580 43 H 7.676962 1.079826 9.863657 2.953199 8.538402 44 H 3.141188 8.543649 6.309086 8.499843 1.081065 45 H 9.047032 2.742511 11.397294 2.166846 9.471839 46 H 7.322221 4.049252 8.899910 2.149077 6.980529 47 H 10.751714 5.085442 13.248756 3.414299 10.791651 48 H 9.367300 5.911780 11.191972 3.414225 8.704243 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831951 6.155460 8.101104 7.537444 8.417937 33 H 5.738797 4.923474 6.830827 6.159456 7.019704 34 H 7.090837 6.488980 8.302552 7.793413 8.621030 35 H 6.266202 4.728286 7.210852 5.917292 7.068628 36 H 7.719537 6.400668 8.782996 7.644633 8.758054 37 H 6.542340 5.591667 7.647377 6.848296 7.788595 38 H 6.969452 5.263517 7.814871 6.333819 7.545070 39 H 8.871736 7.076361 9.758290 8.152933 9.445464 40 H 11.181264 10.267063 12.418965 11.599725 12.619129 41 H 11.281488 9.551364 12.218448 10.634645 11.931254 42 H 9.192374 8.492990 10.294573 9.673355 10.521184 43 H 2.930339 4.329837 4.269557 5.333112 5.316148 44 H 9.628339 8.117940 10.318383 8.919531 9.998997 45 H 1.084687 3.408106 2.132848 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149538 3.404347 47 H 2.149317 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335468 3.267974 0.000000 34 H 9.980530 2.630746 1.779235 0.000000 35 H 8.314024 3.063891 4.268556 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557647 1.775864 37 H 9.103411 2.482274 4.865427 4.903050 1.774210 38 H 8.708770 4.050779 2.606307 3.473612 3.496213 39 H 10.595413 4.318951 4.553419 4.597004 3.563771 40 H 13.978767 4.505827 6.160823 4.659405 6.478488 41 H 13.079222 5.806009 6.626757 6.133303 5.586600 42 H 11.785410 4.949917 3.596219 2.559445 6.876951 43 H 6.654409 5.163446 4.723878 5.440617 5.937714 44 H 10.963282 7.016763 4.777949 5.204110 7.174549 45 H 4.590586 6.866888 5.949567 7.118439 6.728746 46 H 4.607328 5.585635 4.433088 5.980548 3.873879 47 H 2.679967 8.980214 7.720921 9.143797 8.229142 48 H 2.681645 8.063465 6.643555 8.310620 6.133765 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005567 4.832713 0.000000 39 H 3.172472 4.719835 2.450007 0.000000 40 H 4.984407 6.176384 6.089271 4.956722 0.000000 41 H 4.539048 6.305988 4.811032 2.502578 4.303052 42 H 6.468373 7.227566 4.536044 5.386556 4.713438 43 H 6.827085 5.587033 6.720660 8.402519 9.378255 44 H 7.336751 8.394896 3.707291 4.751700 7.212172 45 H 8.027984 6.750471 7.502162 9.377115 11.220072 46 H 5.572251 4.981764 4.349390 6.058802 9.512641 47 H 9.767819 8.559919 8.846268 10.815685 13.321237 48 H 7.891059 7.263124 6.410634 8.124055 11.940099 41 42 43 44 45 41 H 0.000000 42 H 6.272743 0.000000 43 H 10.532956 7.671661 0.000000 44 H 5.915873 4.171001 9.359889 0.000000 45 H 11.718486 9.246923 2.268865 10.115496 0.000000 46 H 8.534084 7.940579 4.799763 7.370359 4.300816 47 H 13.268957 11.108411 4.719281 11.245700 2.455907 48 H 10.578095 10.068671 6.354230 8.872705 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1866557922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2530 975. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2265 2103. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000001219 -0.000000865 2 9 0.000000166 -0.000001202 -0.000000247 3 9 -0.000000096 0.000000025 -0.000000135 4 8 -0.000000189 0.000000497 0.000000178 5 7 -0.000000452 -0.000000414 0.000001244 6 7 -0.000000062 -0.000000129 -0.000000364 7 7 -0.000000163 0.000000133 0.000001449 8 7 -0.000000378 -0.000000802 0.000002143 9 7 -0.000000326 0.000001589 0.000000107 10 6 0.000000010 -0.000000186 0.000000141 11 6 0.000000135 -0.000000152 -0.000000709 12 6 0.000000015 -0.000000704 0.000000391 13 6 0.000000011 -0.000000054 -0.000000110 14 6 0.000000184 0.000000342 -0.000001191 15 6 0.000000302 -0.000000295 -0.000000910 16 6 0.000000229 -0.000000599 -0.000000122 17 6 -0.000000093 0.000000589 0.000000126 18 6 0.000000222 -0.000000153 -0.000000534 19 6 -0.000000104 -0.000000607 -0.000000331 20 6 -0.000000126 0.000000578 0.000000085 21 6 -0.000000005 -0.000000884 0.000001591 22 6 0.000000243 -0.000001044 -0.000000793 23 6 0.000000239 0.000000012 0.000000077 24 6 0.000000109 0.000000112 -0.000000440 25 6 -0.000000338 -0.000000182 0.000002150 26 6 0.000000171 -0.000000110 -0.000000654 27 6 -0.000000055 0.000000779 -0.000000265 28 6 -0.000000104 0.000000256 -0.000000502 29 6 0.000000005 0.000001124 -0.000000009 30 6 -0.000000073 0.000000914 -0.000000202 31 6 -0.000000039 0.000001311 -0.000000112 32 1 0.000000295 -0.000000671 -0.000000827 33 1 -0.000000031 -0.000000571 0.000000580 34 1 0.000000004 -0.000001136 0.000000389 35 1 0.000000081 0.000000841 -0.000000991 36 1 0.000000161 0.000000494 -0.000001221 37 1 0.000000283 0.000000236 -0.000001696 38 1 -0.000000172 0.000000662 0.000000691 39 1 -0.000000126 0.000001006 0.000000239 40 1 0.000000227 -0.000001054 -0.000000291 41 1 -0.000000156 0.000001051 0.000000195 42 1 -0.000000126 -0.000001425 0.000001431 43 1 0.000000356 -0.000001307 -0.000000866 44 1 -0.000000521 0.000000326 0.000002473 45 1 0.000000208 -0.000000652 -0.000000675 46 1 -0.000000094 0.000000966 -0.000000194 47 1 0.000000093 0.000000040 -0.000000477 48 1 -0.000000218 0.000001668 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000698 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 0.000000045 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 3.91D-11 DEPred=-1.39D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00241 0.00319 0.00480 0.00579 Eigenvalues --- 0.00685 0.00957 0.01233 0.01346 0.01461 Eigenvalues --- 0.01745 0.01824 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02376 Eigenvalues --- 0.02444 0.02502 0.02800 0.02977 0.03793 Eigenvalues --- 0.04755 0.04881 0.05195 0.05523 0.05598 Eigenvalues --- 0.05621 0.05807 0.05943 0.06442 0.07121 Eigenvalues --- 0.07967 0.08148 0.08262 0.09412 0.12464 Eigenvalues --- 0.14536 0.14987 0.15325 0.15978 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16021 0.16086 0.16110 0.16278 0.17293 Eigenvalues --- 0.18068 0.18677 0.19848 0.20613 0.21953 Eigenvalues --- 0.22402 0.22671 0.22961 0.23911 0.24050 Eigenvalues --- 0.24210 0.24382 0.24756 0.24960 0.25003 Eigenvalues --- 0.25210 0.25528 0.25765 0.25931 0.26463 Eigenvalues --- 0.26798 0.27649 0.28329 0.29183 0.30666 Eigenvalues --- 0.31451 0.31760 0.32668 0.34200 0.34427 Eigenvalues --- 0.34542 0.34649 0.34677 0.34827 0.35139 Eigenvalues --- 0.35225 0.35430 0.35456 0.35510 0.35537 Eigenvalues --- 0.35626 0.35684 0.35697 0.35928 0.36100 Eigenvalues --- 0.36110 0.40797 0.41175 0.41233 0.41898 Eigenvalues --- 0.42485 0.42809 0.43858 0.44165 0.45296 Eigenvalues --- 0.45571 0.46135 0.46489 0.46869 0.47148 Eigenvalues --- 0.47167 0.47975 0.48570 0.49403 0.50695 Eigenvalues --- 0.51488 0.53135 0.53478 0.54774 0.59327 Eigenvalues --- 0.62290 0.63564 1.25495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.01791898D-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: 0.42516 0.57484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 -0.00000 2.06647 R22 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 -0.00000 0.00000 -0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R50 2.04956 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.774342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797300 2.573577 2 9 0 -3.572542 -1.098417 1.758833 3 9 0 -7.054926 -1.117126 -1.393175 4 8 0 -0.881715 0.252789 -1.295750 5 7 0 -2.101984 2.062035 0.695731 6 7 0 1.546507 -1.029319 0.246038 7 7 0 -1.784169 2.764212 -0.427583 8 7 0 -3.431848 3.813251 0.716043 9 7 0 8.648443 1.035967 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253981 12 6 0 -1.422380 0.808344 0.997000 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814775 -2.554202 -0.940793 15 6 0 0.474841 -1.414756 0.869821 16 6 0 -3.985582 -0.889115 0.476966 17 6 0 -3.549152 -0.279333 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888528 -0.492208 -2.102423 21 6 0 -3.085892 2.704591 1.356700 22 6 0 2.416886 -1.384966 2.367396 23 6 0 -5.756566 -0.906213 -1.100431 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612487 3.799581 -0.367557 26 6 0 5.139510 -0.612968 1.259003 27 6 0 4.011824 -0.108618 -0.820268 28 6 0 6.346334 -0.200635 0.711967 29 6 0 5.214501 0.305592 -1.377628 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689628 -1.183055 32 1 0 -1.540539 -2.025547 1.019923 33 1 0 -0.360864 1.019665 1.141203 34 1 0 -1.843043 0.425636 1.926031 35 1 0 -0.159449 -2.148565 -1.712270 36 1 0 -1.805394 -2.721170 -1.370688 37 1 0 -0.415387 -3.517963 -0.613605 38 1 0 -1.053943 1.213271 -1.363791 39 1 0 -2.850313 0.035662 -2.542274 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257993 -0.342885 -3.110324 42 1 0 -3.505704 2.338475 2.282917 43 1 0 3.105256 -1.444866 3.197205 44 1 0 -2.617587 4.566496 -1.129474 45 1 0 5.127188 -0.974793 2.281488 46 1 0 3.099468 -0.077127 -1.403558 47 1 0 7.255306 -0.237352 1.302322 48 1 0 5.248267 0.663013 -2.401066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803143 7 N 6.021466 4.785247 6.616497 2.806311 1.362311 8 N 7.242399 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049828 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743368 2.973099 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924227 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646426 11.182985 5.224339 6.605352 25 C 7.163130 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739870 12.489695 6.597837 7.740294 27 C 4.998147 8.071807 11.127366 4.929851 6.662480 28 C 6.106232 10.014292 13.596520 7.515399 8.746086 29 C 6.318845 9.435080 12.351648 6.096995 7.804797 30 C 6.798024 10.334943 13.541569 7.307084 8.782078 31 C 8.226278 11.726462 14.804284 8.530844 10.013235 32 H 2.780666 2.352572 6.087425 3.314696 4.138678 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806168 4.631446 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498189 42 H 5.944454 3.477262 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758038 44 H 8.098145 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716292 12.725066 7.100036 7.999867 46 H 4.927123 7.453822 10.207518 3.996284 6.003176 47 H 6.805362 10.871620 14.588436 8.555778 9.654741 48 H 7.141162 9.910301 12.472101 6.242331 8.097753 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644521 12.618099 0.000000 10 C 3.241954 3.009596 4.532493 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413838 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740888 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384480 6.013059 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304219 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630667 3.857876 21 C 6.052667 2.209458 1.326369 12.226322 3.629876 22 C 2.320389 6.532722 7.997257 7.796428 4.857429 23 C 7.427181 5.450200 5.565719 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665133 4.163523 26 C 3.756209 7.885889 9.662008 4.843435 6.866422 27 C 2.839451 6.480810 8.552752 4.846318 5.620746 28 C 4.893071 8.728916 10.569965 3.518428 7.962155 29 C 4.227582 7.478555 9.562766 3.520844 6.912360 30 C 5.089811 8.553513 10.531299 2.596290 7.990029 31 C 6.487952 9.676604 11.657068 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.939000 2.744145 4.173228 9.430010 2.165857 34 H 4.053187 3.318419 3.932469 11.099041 2.198739 35 H 2.828068 5.331558 7.221396 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195732 3.518522 38 H 3.792506 1.953237 4.091459 9.708049 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855579 15.093995 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404354 3.239096 2.153025 12.839014 4.034267 43 H 3.363297 7.400129 8.748583 7.766495 5.879981 44 H 7.109492 2.106055 2.153214 11.817478 5.001005 45 H 4.119138 8.311804 9.931419 5.643725 7.164728 46 H 2.457544 5.733729 7.892138 5.664618 4.833881 47 H 5.859465 9.680603 11.444054 3.498973 8.943351 48 H 4.855324 7.600318 9.746013 3.503353 7.231526 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719165 8.380031 6.637846 4.749049 27 C 5.236290 5.802918 7.086071 5.412159 4.131907 28 C 7.387363 7.839146 9.482210 7.717019 5.997787 29 C 6.600961 7.066810 8.355923 6.687407 5.520417 30 C 7.570069 7.998899 9.479703 7.746396 6.328626 31 C 8.947103 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980236 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908425 8.652145 6.941509 4.881670 46 H 4.580855 5.195560 6.237606 4.655250 3.721045 47 H 8.327869 8.745796 10.467577 8.690545 6.895510 48 H 7.060714 7.487691 8.599283 7.017361 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351853 6.842027 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209864 2.517859 10.531901 10.577112 27 C 8.139441 7.623180 2.489687 9.449128 9.000407 28 C 10.357496 10.204014 3.790169 11.720523 11.585678 29 C 9.460886 8.792228 3.771919 10.754307 10.160364 30 C 10.499834 10.025134 4.287570 11.830207 11.404830 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633941 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025925 36 H 3.394624 3.027931 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389430 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290114 9.603855 2.749799 10.659836 10.943771 46 H 7.375204 6.662170 2.676662 8.641612 8.029245 47 H 11.289977 11.234787 4.665171 12.660988 12.614672 48 H 9.795721 8.869726 4.638924 11.036207 10.206779 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935637 0.000000 26 C 8.869779 3.039276 11.152461 1.406630 9.066959 27 C 7.939201 3.786040 9.804902 1.406236 7.704574 28 C 9.890547 4.425342 12.258174 2.431638 9.870541 29 C 9.062465 4.970899 11.041269 2.431521 8.630756 30 C 9.985167 5.236777 12.215964 2.813365 9.678439 31 C 11.202453 6.645392 13.488746 4.245599 10.742102 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152035 4.641291 3.882537 34 H 2.657527 4.649740 5.123373 6.049642 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052225 4.632258 5.965436 5.385495 7.644229 38 H 3.708629 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827472 9.486575 2.146062 9.897315 5.628632 42 H 1.080815 6.996301 5.200137 8.200781 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543649 6.309087 8.499837 1.081065 45 H 9.046976 2.742509 11.397288 2.166847 9.471782 46 H 7.322271 4.049254 8.899922 2.149077 6.980587 47 H 10.751668 5.085441 13.248752 3.414299 10.791602 48 H 9.367340 5.911783 11.191983 3.414225 8.704291 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155457 8.101105 7.537441 8.417937 33 H 5.738770 4.923494 6.830805 6.159473 7.019701 34 H 7.090816 6.488995 8.302534 7.793427 8.621028 35 H 6.266217 4.728273 7.210865 5.917280 7.068630 36 H 7.719551 6.400657 8.783008 7.644623 8.758056 37 H 6.542364 5.591649 7.647397 6.848280 7.788598 38 H 6.969437 5.263535 7.814858 6.333834 7.545070 39 H 8.871735 7.076372 9.758291 8.152944 9.445470 40 H 11.181257 10.267069 12.418959 11.599730 12.619129 41 H 11.281490 9.551374 12.218451 10.634655 11.931261 42 H 9.192341 8.493012 10.294544 9.673375 10.521179 43 H 2.930337 4.329841 4.269556 5.333115 5.316150 44 H 9.628304 8.117968 10.318350 8.919557 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335466 3.267975 0.000000 34 H 9.980529 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268555 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103412 2.482274 4.865428 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478491 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785406 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723881 5.440618 5.937713 44 H 10.963278 7.016765 4.777948 5.204109 7.174548 45 H 4.590586 6.866892 5.949523 7.118404 6.728772 46 H 4.607328 5.585630 4.433132 5.980581 3.873848 47 H 2.679967 8.980216 7.720888 9.143770 8.229161 48 H 2.681645 8.063462 6.643586 8.310644 6.133743 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536045 5.386553 4.713440 43 H 6.827084 5.587032 6.720663 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028008 6.750512 7.502137 9.377112 11.220061 46 H 5.572227 4.981725 4.349428 6.058819 9.512652 47 H 9.767836 8.559949 8.846247 10.815683 13.321227 48 H 7.891040 7.263095 6.410661 8.124070 11.940108 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359892 0.000000 45 H 11.718486 9.246868 2.268858 10.115439 0.000000 46 H 8.534098 7.940625 4.799768 7.370419 4.300816 47 H 13.268958 11.108366 4.719279 11.245649 2.455906 48 H 10.578108 10.068709 6.354235 8.872756 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864786806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3403 458. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000001176 -0.000001001 2 9 0.000000189 -0.000001209 -0.000000304 3 9 -0.000000024 0.000000022 -0.000000103 4 8 -0.000000125 0.000000600 0.000000234 5 7 -0.000000105 -0.000000549 0.000001116 6 7 0.000000066 0.000000035 -0.000000624 7 7 -0.000000356 -0.000000033 0.000001687 8 7 -0.000000388 -0.000000558 0.000002104 9 7 -0.000000104 0.000001655 0.000000010 10 6 -0.000000014 -0.000000060 0.000000047 11 6 0.000000175 -0.000000188 -0.000000653 12 6 -0.000000038 -0.000000575 0.000000548 13 6 -0.000000052 -0.000000071 -0.000000034 14 6 0.000000166 0.000000383 -0.000001168 15 6 0.000000023 -0.000000453 -0.000000592 16 6 0.000000158 -0.000000587 -0.000000229 17 6 -0.000000029 0.000000539 0.000000199 18 6 0.000000280 -0.000000308 -0.000000462 19 6 0.000000145 -0.000000610 -0.000000133 20 6 -0.000000046 0.000000600 0.000000057 21 6 -0.000000060 -0.000001096 0.000001548 22 6 0.000000221 -0.000000959 -0.000000782 23 6 -0.000000009 0.000000005 -0.000000072 24 6 0.000000021 0.000000130 -0.000000557 25 6 -0.000000360 -0.000000061 0.000002046 26 6 0.000000194 -0.000000149 -0.000000546 27 6 0.000000037 0.000000819 -0.000000288 28 6 0.000000114 0.000000289 -0.000000583 29 6 -0.000000018 0.000001166 -0.000000014 30 6 -0.000000014 0.000000926 -0.000000248 31 6 -0.000000484 0.000001178 0.000000103 32 1 0.000000263 -0.000000643 -0.000000892 33 1 -0.000000077 -0.000000614 0.000000572 34 1 0.000000083 -0.000001118 0.000000341 35 1 0.000000094 0.000000831 -0.000001022 36 1 0.000000176 0.000000509 -0.000001199 37 1 0.000000285 0.000000258 -0.000001681 38 1 -0.000000187 0.000000534 0.000000699 39 1 -0.000000180 0.000000986 0.000000239 40 1 0.000000171 -0.000001055 -0.000000315 41 1 -0.000000169 0.000001049 0.000000178 42 1 -0.000000116 -0.000001466 0.000001444 43 1 0.000000312 -0.000001299 -0.000000868 44 1 -0.000000509 0.000000327 0.000002465 45 1 0.000000212 -0.000000681 -0.000000717 46 1 -0.000000089 0.000000994 -0.000000165 47 1 0.000000048 0.000000007 -0.000000505 48 1 -0.000000230 0.000001674 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000039 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -3.73D-11 DEPred=-1.77D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00306 0.00476 0.00619 Eigenvalues --- 0.00669 0.00957 0.01240 0.01347 0.01460 Eigenvalues --- 0.01745 0.01839 0.01900 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02381 Eigenvalues --- 0.02444 0.02499 0.02810 0.02991 0.03793 Eigenvalues --- 0.04754 0.04890 0.05192 0.05523 0.05595 Eigenvalues --- 0.05622 0.05818 0.05989 0.06441 0.07130 Eigenvalues --- 0.08002 0.08143 0.08271 0.09425 0.12508 Eigenvalues --- 0.14535 0.15129 0.15324 0.15979 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16095 0.16109 0.16289 0.17293 Eigenvalues --- 0.18052 0.18720 0.19940 0.20864 0.21954 Eigenvalues --- 0.22401 0.22679 0.22989 0.23937 0.24050 Eigenvalues --- 0.24203 0.24381 0.24791 0.24998 0.25004 Eigenvalues --- 0.25208 0.25540 0.25764 0.25935 0.26456 Eigenvalues --- 0.26808 0.27647 0.28361 0.29239 0.30667 Eigenvalues --- 0.31441 0.31768 0.32811 0.34230 0.34430 Eigenvalues --- 0.34540 0.34648 0.34683 0.34835 0.35139 Eigenvalues --- 0.35226 0.35428 0.35453 0.35525 0.35542 Eigenvalues --- 0.35626 0.35679 0.35698 0.35942 0.36104 Eigenvalues --- 0.36141 0.40730 0.41175 0.41218 0.41895 Eigenvalues --- 0.42458 0.42773 0.43877 0.44207 0.45322 Eigenvalues --- 0.45564 0.46144 0.46609 0.46913 0.47145 Eigenvalues --- 0.47254 0.47962 0.48646 0.49364 0.50634 Eigenvalues --- 0.51486 0.53107 0.53532 0.54775 0.59369 Eigenvalues --- 0.62353 0.63616 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.60441294D-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: 0.63281 0.36719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 -0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 0.00000 2.50822 R13 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3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D101 -3.13696 -0.00000 0.00000 -0.00000 0.00000 -3.13696 D102 0.01102 0.00000 0.00000 -0.00000 0.00000 0.01103 D103 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.13146 0.00000 0.00000 -0.00000 0.00000 -3.13146 D105 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00188 0.00000 -0.00000 0.00000 -0.00000 -0.00188 D107 -0.00304 -0.00000 -0.00000 0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 -0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 -0.00000 0.00000 -0.00000 3.13335 D112 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 -0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.109363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797299 2.573580 2 9 0 -3.572542 -1.098413 1.758834 3 9 0 -7.054926 -1.117129 -1.393174 4 8 0 -0.881715 0.252786 -1.295751 5 7 0 -2.101983 2.062036 0.695727 6 7 0 1.546507 -1.029319 0.246040 7 7 0 -1.784168 2.764211 -0.427588 8 7 0 -3.431848 3.813252 0.716035 9 7 0 8.648441 1.035972 -1.643970 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253984 12 6 0 -1.422380 0.808346 0.996998 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814776 -2.554204 -0.940788 15 6 0 0.474840 -1.414756 0.869824 16 6 0 -3.985583 -0.889113 0.476967 17 6 0 -3.549151 -0.279337 -1.777021 18 6 0 2.658877 -1.000630 1.069810 19 6 0 -5.327528 -1.114225 0.205053 20 6 0 -4.888527 -0.492212 -2.102423 21 6 0 -3.085891 2.704594 1.356695 22 6 0 2.416886 -1.384965 2.367398 23 6 0 -5.756566 -0.906215 -1.100430 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612486 3.799580 -0.367565 26 6 0 5.139513 -0.612987 1.258996 27 6 0 4.011820 -0.108599 -0.820261 28 6 0 6.346337 -0.200653 0.711961 29 6 0 5.214496 0.305612 -1.377620 30 6 0 6.393539 0.263675 -0.614556 31 6 0 7.637189 0.689632 -1.183054 32 1 0 -1.540539 -2.025546 1.019927 33 1 0 -0.360864 1.019666 1.141201 34 1 0 -1.843043 0.425639 1.926030 35 1 0 -0.159449 -2.148568 -1.712266 36 1 0 -1.805394 -2.721173 -1.370683 37 1 0 -0.415387 -3.517964 -0.613599 38 1 0 -1.053942 1.213268 -1.363793 39 1 0 -2.850312 0.035657 -2.542274 40 1 0 -6.007808 -1.438516 0.982797 41 1 0 -5.257992 -0.342891 -3.110324 42 1 0 -3.505704 2.338479 2.282912 43 1 0 3.105256 -1.444864 3.197207 44 1 0 -2.617586 4.566494 -1.129483 45 1 0 5.127194 -0.974829 2.281476 46 1 0 3.099461 -0.077094 -1.403546 47 1 0 7.255312 -0.237384 1.302311 48 1 0 5.248259 0.663048 -2.401054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457981 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155483 3.644335 6.245177 2.954390 0.000000 6 N 2.575824 5.338350 8.756676 3.149154 4.803142 7 N 6.021467 4.785246 6.616497 2.806311 1.362311 8 N 7.242401 5.023114 6.471794 4.819479 2.199025 9 N 9.387919 12.864179 15.852270 9.568621 11.049824 10 C 3.913646 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743370 2.973099 6.414511 2.420261 1.457520 13 C 5.060991 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261828 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624871 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438774 5.673240 19 C 6.562380 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041086 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027082 10.194551 5.194387 5.924229 23 C 7.528839 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646426 11.182984 5.224338 6.605351 25 C 7.163132 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739873 12.489696 6.597839 7.740303 27 C 4.998146 8.071803 11.127363 4.929845 6.662467 28 C 6.106232 10.014294 13.596520 7.515401 8.746093 29 C 6.318844 9.435077 12.351645 6.096990 7.804785 30 C 6.798024 10.334942 13.541568 7.307083 8.782075 31 C 8.226277 11.726461 14.804282 8.530842 10.013231 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351199 3.896486 7.469900 2.607322 2.077614 34 H 3.479487 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979490 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806167 4.631446 7.103183 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508672 2.340158 3.892410 40 H 6.955938 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944456 3.477262 6.168616 4.903291 2.136823 43 H 2.457690 6.839732 11.153847 6.242165 6.758039 44 H 8.098147 6.430045 7.215475 4.652845 3.141583 45 H 4.459171 8.716297 12.725068 7.100041 7.999885 46 H 4.927122 7.453815 10.207514 3.996273 6.003153 47 H 6.805362 10.871624 14.588437 8.555782 9.654753 48 H 7.141162 9.910295 12.472097 6.242323 8.097733 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644516 12.618093 0.000000 10 C 3.241953 3.009596 4.532493 10.401294 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413835 1.555442 13 C 4.693936 3.474172 4.460850 11.858894 1.542539 14 C 3.051146 5.430343 7.080863 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538682 4.360186 4.740888 12.954647 2.585443 17 C 5.533623 3.768198 4.793576 12.269026 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874681 5.291304 5.304219 14.260783 3.879714 20 C 6.871203 4.800667 5.348144 13.630665 3.857876 21 C 6.052666 2.209457 1.326369 12.226317 3.629876 22 C 2.320389 6.532723 7.997259 7.796427 4.857429 23 C 7.427181 5.450200 5.565720 14.545506 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665128 4.163523 26 C 3.756209 7.885899 9.662020 4.843434 6.866425 27 C 2.839452 6.480795 8.552737 4.846318 5.620741 28 C 4.893071 8.728924 10.569974 3.518427 7.962157 29 C 4.227583 7.478541 9.562750 3.520844 6.912356 30 C 5.089811 8.553510 10.531296 2.596289 7.990028 31 C 6.487951 9.676600 11.657063 1.164055 9.307699 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173228 9.430006 2.165857 34 H 4.053186 3.318418 3.932469 11.099038 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111863 2.785796 37 H 3.283499 6.432253 8.038264 10.195733 3.518522 38 H 3.792505 1.953236 4.091459 9.708046 1.947488 39 H 5.314216 3.612972 5.022449 11.577085 2.721304 40 H 7.601180 6.123008 5.855579 15.093993 4.741088 41 H 7.618239 5.377602 5.937117 14.051346 4.728106 42 H 6.404354 3.239096 2.153025 12.839009 4.034267 43 H 3.363297 7.400130 8.748584 7.766494 5.879982 44 H 7.109491 2.106055 2.153214 11.817472 5.001005 45 H 4.119137 8.311822 9.931441 5.643725 7.164733 46 H 2.457546 5.733702 7.892110 5.664618 4.833872 47 H 5.859464 9.680616 11.444071 3.498973 8.943355 48 H 4.855325 7.600295 9.745988 3.503353 7.231519 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897483 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171818 5.466707 22 C 3.934289 4.629101 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211779 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195005 6.719172 8.380034 6.637841 4.749048 27 C 5.236290 5.802909 7.086067 5.412165 4.131907 28 C 7.387362 7.839151 9.482212 7.717015 5.997787 29 C 6.600962 7.066801 8.355919 6.687413 5.520417 30 C 7.570068 7.998897 9.479702 7.746397 6.328626 31 C 8.947102 9.318933 10.779566 9.056317 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569208 1.090492 2.758259 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416545 7.060866 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515194 7.241891 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347793 7.023936 45 H 6.384108 6.908438 8.652149 6.941500 4.881669 46 H 4.580856 5.195542 6.237599 4.655262 3.721046 47 H 8.327868 8.745805 10.467580 8.690539 6.895509 48 H 7.060715 7.487676 8.599277 7.017370 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351853 6.842028 4.575433 5.043269 22 C 6.694118 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846499 1.474391 9.300363 9.217792 25 C 4.958072 4.416047 7.272918 5.643122 5.158447 26 C 9.162706 9.209865 2.517859 10.531903 10.577113 27 C 8.139438 7.623177 2.489687 9.449125 9.000404 28 C 10.357498 10.204015 3.790169 11.720525 11.585678 29 C 9.460883 8.792224 3.771919 10.754304 10.160361 30 C 10.499833 10.025132 4.287570 11.830206 11.404829 31 C 11.846389 11.243928 5.719788 13.163002 12.614895 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771188 34 H 2.901523 4.137678 4.799442 4.180260 5.132821 35 H 4.584568 3.871473 4.123187 5.608477 5.025925 36 H 3.394624 3.027930 5.370846 4.179790 3.874198 37 H 4.565795 4.654325 4.315314 5.529672 5.601852 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830933 7.115007 4.422410 5.399646 43 H 7.615022 8.389431 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629768 45 H 9.290119 9.603858 2.749799 10.659839 10.943773 46 H 7.375198 6.662164 2.676662 8.641607 8.029240 47 H 11.289980 11.234789 4.665171 12.660991 12.614673 48 H 9.795716 8.869721 4.638924 11.036203 10.206775 21 22 23 24 25 21 C 0.000000 22 C 6.930121 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810178 2.546036 9.846378 0.000000 25 C 2.096707 7.723608 5.706737 7.935636 0.000000 26 C 8.869789 3.039276 11.152462 1.406630 9.066970 27 C 7.939187 3.786039 9.804899 1.406236 7.704559 28 C 9.890555 4.425342 12.258175 2.431638 9.870550 29 C 9.062451 4.970899 11.041266 2.431521 8.630740 30 C 9.985164 5.236777 12.215963 2.813365 9.678435 31 C 11.202449 6.645391 13.488745 4.245598 10.742097 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873204 6.152035 4.641291 3.882538 34 H 2.657527 4.649741 5.123374 6.049641 4.151638 35 H 6.444825 4.885106 5.765891 4.930415 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052224 4.632257 5.965436 5.385495 7.644228 38 H 3.708628 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478975 4.353509 40 H 5.083577 8.537884 2.164787 10.008923 6.386654 41 H 5.827473 9.486575 2.146062 9.897314 5.628632 42 H 1.080815 6.996303 5.200138 8.200781 3.155580 43 H 7.676965 1.079826 9.863657 2.953200 8.538405 44 H 3.141188 8.543650 6.309087 8.499836 1.081065 45 H 9.046996 2.742510 11.397291 2.166847 9.471803 46 H 7.322247 4.049253 8.899917 2.149077 6.980558 47 H 10.751683 5.085442 13.248754 3.414299 10.791617 48 H 9.367318 5.911782 11.191979 3.414225 8.704265 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738779 4.923483 6.830811 6.159462 7.019698 34 H 7.090823 6.488986 8.302539 7.793418 8.621026 35 H 6.266212 4.728280 7.210860 5.917286 7.068630 36 H 7.719547 6.400663 8.783004 7.644628 8.758056 37 H 6.542356 5.591658 7.647391 6.848288 7.788599 38 H 6.969442 5.263526 7.814862 6.333826 7.545068 39 H 8.871736 7.076369 9.758291 8.152940 9.445468 40 H 11.181259 10.267066 12.418960 11.599727 12.619128 41 H 11.281490 9.551371 12.218451 10.634652 11.931259 42 H 9.192352 8.493000 10.294552 9.673362 10.521176 43 H 2.930338 4.329840 4.269557 5.333114 5.316150 44 H 9.628315 8.117952 10.318359 8.919540 9.998988 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335463 3.267975 0.000000 34 H 9.980526 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708767 4.050780 2.606307 3.473612 3.496212 39 H 10.595417 4.318951 4.553418 4.597001 3.563776 40 H 13.978765 4.505827 6.160822 4.659402 6.478491 41 H 13.079227 5.806010 6.626756 6.133300 5.586607 42 H 11.785402 4.949921 3.596219 2.559446 6.876952 43 H 6.654410 5.163444 4.723882 5.440620 5.937713 44 H 10.963273 7.016764 4.777948 5.204109 7.174548 45 H 4.590585 6.866890 5.949540 7.118417 6.728762 46 H 4.607327 5.585632 4.433111 5.980565 3.873862 47 H 2.679967 8.980215 7.720898 9.143779 8.229155 48 H 2.681644 8.063463 6.643569 8.310631 6.133753 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719838 2.450006 0.000000 40 H 4.984411 6.176387 6.089272 4.956722 0.000000 41 H 4.539053 6.305992 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713440 43 H 6.827084 5.587031 6.720664 8.402523 9.378251 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.027999 6.750497 7.502147 9.377114 11.220065 46 H 5.572238 4.981743 4.349410 6.058813 9.512647 47 H 9.767830 8.559939 8.846254 10.815684 13.321230 48 H 7.891049 7.263109 6.410647 8.124065 11.940104 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532958 7.671663 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718487 9.246888 2.268861 10.115460 0.000000 46 H 8.534094 7.940603 4.799766 7.370390 4.300816 47 H 13.268958 11.108380 4.719280 11.245665 2.455907 48 H 10.578104 10.068688 6.354233 8.872728 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623304 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865693341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 1701. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2776 1519. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000271 -0.000001233 -0.000000807 2 9 0.000000204 -0.000001216 -0.000000270 3 9 0.000000049 0.000000036 -0.000000088 4 8 -0.000000102 0.000000530 0.000000212 5 7 -0.000000205 -0.000000542 0.000001232 6 7 0.000000132 0.000000025 -0.000000502 7 7 -0.000000248 0.000000101 0.000001409 8 7 -0.000000274 -0.000000770 0.000002151 9 7 -0.000000242 0.000001607 0.000000074 10 6 0.000000045 -0.000000083 0.000000008 11 6 0.000000133 -0.000000211 -0.000000697 12 6 0.000000004 -0.000000672 0.000000523 13 6 0.000000050 -0.000000042 0.000000014 14 6 0.000000178 0.000000373 -0.000001179 15 6 0.000000312 -0.000000353 -0.000000754 16 6 0.000000054 -0.000000629 -0.000000115 17 6 -0.000000135 0.000000553 0.000000045 18 6 0.000000052 -0.000000266 -0.000000697 19 6 0.000000073 -0.000000599 -0.000000245 20 6 -0.000000118 0.000000574 0.000000111 21 6 -0.000000261 -0.000000868 0.000001603 22 6 0.000000275 -0.000000963 -0.000000804 23 6 0.000000028 0.000000008 -0.000000057 24 6 0.000000095 0.000000098 -0.000000412 25 6 -0.000000401 -0.000000064 0.000002128 26 6 0.000000111 -0.000000146 -0.000000570 27 6 -0.000000098 0.000000766 -0.000000240 28 6 0.000000009 0.000000216 -0.000000382 29 6 -0.000000135 0.000001168 -0.000000133 30 6 -0.000000060 0.000000892 -0.000000173 31 6 -0.000000026 0.000001337 -0.000000116 32 1 0.000000222 -0.000000655 -0.000000850 33 1 -0.000000017 -0.000000602 0.000000573 34 1 0.000000046 -0.000001145 0.000000385 35 1 0.000000093 0.000000839 -0.000001007 36 1 0.000000154 0.000000506 -0.000001205 37 1 0.000000282 0.000000262 -0.000001673 38 1 -0.000000212 0.000000602 0.000000729 39 1 -0.000000146 0.000001000 0.000000225 40 1 0.000000195 -0.000001050 -0.000000317 41 1 -0.000000151 0.000001052 0.000000193 42 1 -0.000000083 -0.000001466 0.000001400 43 1 0.000000323 -0.000001310 -0.000000838 44 1 -0.000000496 0.000000298 0.000002477 45 1 0.000000211 -0.000000644 -0.000000742 46 1 -0.000000083 0.000000970 -0.000000174 47 1 0.000000097 0.000000039 -0.000000490 48 1 -0.000000209 0.000001675 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 3.05D-11 DEPred=-5.11D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00092 0.00241 0.00318 0.00480 0.00588 Eigenvalues --- 0.00683 0.00956 0.01233 0.01348 0.01461 Eigenvalues --- 0.01745 0.01830 0.01899 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02123 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02250 0.02376 Eigenvalues --- 0.02444 0.02502 0.02807 0.02979 0.03794 Eigenvalues --- 0.04757 0.04882 0.05194 0.05523 0.05597 Eigenvalues --- 0.05621 0.05811 0.05946 0.06443 0.07120 Eigenvalues --- 0.07974 0.08147 0.08262 0.09411 0.12469 Eigenvalues --- 0.14518 0.15012 0.15325 0.15978 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16023 0.16089 0.16112 0.16275 0.17293 Eigenvalues --- 0.18066 0.18682 0.19880 0.20665 0.21953 Eigenvalues --- 0.22399 0.22666 0.22966 0.23910 0.24052 Eigenvalues --- 0.24204 0.24386 0.24757 0.24964 0.25004 Eigenvalues --- 0.25217 0.25538 0.25766 0.25946 0.26459 Eigenvalues --- 0.26805 0.27644 0.28310 0.29173 0.30677 Eigenvalues --- 0.31444 0.31754 0.32643 0.34227 0.34427 Eigenvalues --- 0.34542 0.34651 0.34681 0.34827 0.35141 Eigenvalues --- 0.35234 0.35429 0.35454 0.35514 0.35538 Eigenvalues --- 0.35625 0.35687 0.35699 0.35933 0.36097 Eigenvalues --- 0.36110 0.40799 0.41162 0.41259 0.41893 Eigenvalues --- 0.42474 0.42775 0.43898 0.44141 0.45291 Eigenvalues --- 0.45557 0.46137 0.46489 0.46890 0.47150 Eigenvalues --- 0.47175 0.47961 0.48580 0.49435 0.50682 Eigenvalues --- 0.51493 0.53123 0.53484 0.54785 0.59346 Eigenvalues --- 0.62312 0.63529 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.41513243D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19534690D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 -0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 -0.00000 0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 -0.00000 0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 -0.00000 0.00000 -0.00000 -0.00000 2.05665 A44 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A45 1.99805 0.00000 0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A59 2.25057 0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A78 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A79 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 0.00000 0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 3.11544 0.00000 0.00000 0.00000 0.00000 3.11544 D3 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D4 3.13420 -0.00000 0.00000 0.00001 0.00001 3.13420 D5 -2.78673 0.00000 0.00000 0.00000 0.00000 -2.78673 D6 -0.70915 -0.00000 0.00000 0.00000 0.00000 -0.70915 D7 1.41679 -0.00000 0.00000 0.00000 0.00000 1.41679 D8 3.11943 0.00000 0.00000 0.00000 0.00000 3.11943 D9 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D10 -0.99455 -0.00000 0.00000 0.00000 0.00000 -0.99455 D11 1.09369 0.00000 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D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.980104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797314 2.573569 2 9 0 -3.572540 -1.098421 1.758831 3 9 0 -7.054928 -1.117118 -1.393173 4 8 0 -0.881717 0.252792 -1.295752 5 7 0 -2.101982 2.062032 0.695737 6 7 0 1.546507 -1.029319 0.246035 7 7 0 -1.784168 2.764213 -0.427575 8 7 0 -3.431844 3.813250 0.716057 9 7 0 8.648444 1.035966 -1.643970 10 6 0 -1.568322 -0.225332 -0.156091 11 6 0 -0.895455 -1.586231 0.253974 12 6 0 -1.422378 0.808340 0.997001 13 6 0 -3.056920 -0.468013 -0.479524 14 6 0 -0.814776 -2.554200 -0.940802 15 6 0 0.474840 -1.414761 0.869815 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549154 -0.279326 -1.777021 18 6 0 2.658876 -1.000633 1.069805 19 6 0 -5.327528 -1.114224 0.205052 20 6 0 -4.888531 -0.492199 -2.102421 21 6 0 -3.085887 2.704588 1.356711 22 6 0 2.416885 -1.384977 2.367391 23 6 0 -5.756568 -0.906207 -1.100430 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612485 3.799583 -0.367544 26 6 0 5.139501 -0.612927 1.259017 27 6 0 4.011831 -0.108658 -0.820283 28 6 0 6.346326 -0.200594 0.711981 29 6 0 5.214509 0.305552 -1.377641 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637192 0.689628 -1.183054 32 1 0 -1.540539 -2.025551 1.019916 33 1 0 -0.360862 1.019660 1.141204 34 1 0 -1.843041 0.425629 1.926031 35 1 0 -0.159449 -2.148561 -1.712279 36 1 0 -1.805395 -2.721166 -1.370698 37 1 0 -0.415389 -3.517962 -0.613617 38 1 0 -1.053943 1.213274 -1.363789 39 1 0 -2.850316 0.035671 -2.542273 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257997 -0.342872 -3.110321 42 1 0 -3.505698 2.338469 2.282927 43 1 0 3.105255 -1.444886 3.197199 44 1 0 -2.617586 4.566500 -1.129459 45 1 0 5.127173 -0.974715 2.281515 46 1 0 3.099481 -0.077196 -1.403583 47 1 0 7.255291 -0.237277 1.302348 48 1 0 5.248281 0.662942 -2.401091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674510 4.289147 6.324135 0.000000 5 N 5.155483 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338349 8.756677 3.149156 4.803140 7 N 6.021468 4.785247 6.616496 2.806312 1.362311 8 N 7.242400 5.023115 6.471794 4.819480 2.199025 9 N 9.387920 12.864179 15.852273 9.568624 11.049827 10 C 3.913646 2.906218 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922448 4.124630 6.419450 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051337 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270157 10.021867 4.438776 5.673237 19 C 6.562377 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157969 4.231457 1.348271 22 C 1.725343 6.027078 10.194549 5.194389 5.924227 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646423 11.182985 5.224340 6.605348 25 C 7.163132 5.425276 6.705308 4.054239 2.100062 26 C 4.728746 8.739861 12.489693 6.597831 7.740269 27 C 4.998147 8.071812 11.127370 4.929861 6.662501 28 C 6.106233 10.014284 13.596518 7.515394 8.746064 29 C 6.318846 9.435085 12.351652 6.097004 7.804816 30 C 6.798025 10.334941 13.541570 7.307086 8.782076 31 C 8.226279 11.726461 14.804285 8.530845 10.013233 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351200 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368748 3.366586 2.063611 35 H 4.396221 4.980018 6.979494 2.541980 5.225042 36 H 4.791936 3.943355 5.489178 3.115000 5.218918 37 H 3.806166 4.631446 7.103185 3.860227 5.974558 38 H 5.275991 4.630121 6.437656 0.978171 2.461793 39 H 6.521100 4.506359 4.508671 2.340158 3.892410 40 H 6.955935 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944454 3.477263 6.168616 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242168 6.758040 44 H 8.098147 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716278 12.725062 7.100025 7.999825 46 H 4.927124 7.453833 10.207525 3.996305 6.003221 47 H 6.805362 10.871609 14.588432 8.555769 9.654707 48 H 7.141163 9.910309 12.472108 6.242345 8.097787 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960990 2.263451 0.000000 9 N 7.633808 10.644522 12.618097 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571446 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474172 4.460851 11.858896 1.542539 14 C 3.051148 5.430344 7.080865 10.145751 2.570453 15 C 1.298514 4.924446 6.528240 8.895671 2.577157 16 C 5.538682 4.360185 4.740889 12.954648 2.585443 17 C 5.533625 3.768197 4.793577 12.269030 2.560083 18 C 1.384481 6.013057 7.771453 6.883838 4.469129 19 C 6.874682 5.291303 5.304220 14.260785 3.879714 20 C 6.871205 4.800666 5.348145 13.630669 3.857876 21 C 6.052664 2.209458 1.326369 12.226320 3.629876 22 C 2.320389 6.532723 7.997256 7.796429 4.857429 23 C 7.427182 5.450199 5.565720 14.545509 4.347042 24 C 2.462376 6.701627 8.590945 5.409652 5.570885 25 C 6.402498 1.327292 1.358576 11.665134 4.163523 26 C 3.756211 7.885864 9.661977 4.843434 6.866414 27 C 2.839450 6.480835 8.552778 4.846318 5.620754 28 C 4.893072 8.728895 10.569937 3.518428 7.962149 29 C 4.227581 7.478577 9.562789 3.520844 6.912367 30 C 5.089811 8.553512 10.531296 2.596289 7.990029 31 C 6.487951 9.676605 11.657066 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938996 2.744145 4.173227 9.430008 2.165857 34 H 4.053183 3.318419 3.932469 11.099038 2.198739 35 H 2.828070 5.331559 7.221397 9.366155 2.847008 36 H 4.087960 5.565906 7.049715 11.111862 2.785796 37 H 3.283501 6.432254 8.038265 10.195732 3.518522 38 H 3.792506 1.953237 4.091460 9.708051 1.947488 39 H 5.314218 3.612971 5.022449 11.577090 2.721304 40 H 7.601180 6.123008 5.855579 15.093994 4.741088 41 H 7.618242 5.377600 5.937117 14.051351 4.728107 42 H 6.404350 3.239096 2.153025 12.839010 4.034267 43 H 3.363297 7.400133 8.748584 7.766497 5.879982 44 H 7.109490 2.106055 2.153214 11.817479 5.001006 45 H 4.119142 8.311762 9.931366 5.643724 7.164715 46 H 2.457540 5.733780 7.892190 5.664618 4.833898 47 H 5.859466 9.680569 11.444010 3.498973 8.943341 48 H 4.855322 7.600359 9.746057 3.503353 7.231537 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464787 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171820 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211782 6.555223 24 C 4.958862 5.570845 7.078800 5.361262 3.596314 25 C 5.686955 3.496551 4.292136 6.628042 6.184821 26 C 6.195008 6.719145 8.380026 6.637858 4.749050 27 C 5.236288 5.802934 7.086077 5.412148 4.131906 28 C 7.387364 7.839129 9.482206 7.717029 5.997788 29 C 6.600960 7.066823 8.355929 6.687398 5.520416 30 C 7.570069 7.998897 9.479704 7.746397 6.328626 31 C 8.947102 9.318934 10.779569 9.056316 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423437 2.760537 3.798682 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649119 6.483676 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968725 5.515194 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347795 7.023937 45 H 6.384114 6.908392 8.652136 6.941531 4.881673 46 H 4.580851 5.195594 6.237619 4.655226 3.721043 47 H 8.327871 8.745771 10.467569 8.690561 6.895511 48 H 7.060711 7.487714 8.599293 7.017344 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351854 6.842023 4.575434 5.043269 22 C 6.694115 7.347941 1.374776 8.045182 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300363 9.217795 25 C 4.958072 4.416047 7.272915 5.643122 5.158447 26 C 9.162698 9.209861 2.517859 10.531896 10.577110 27 C 8.139447 7.623187 2.489687 9.449133 9.000413 28 C 10.357491 10.204012 3.790169 11.720519 11.585676 29 C 9.460891 8.792234 3.771919 10.754312 10.160370 30 C 10.499834 10.025135 4.287570 11.830207 11.404832 31 C 11.846390 11.243932 5.719788 13.163004 12.614899 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633937 5.486129 5.771187 34 H 2.901522 4.137678 4.799437 4.180260 5.132820 35 H 4.584570 3.871476 4.123189 5.608480 5.025928 36 H 3.394626 3.027932 5.370848 4.179793 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112928 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830934 7.115001 4.422411 5.399647 43 H 7.615020 8.389431 2.218653 8.954000 9.638164 44 H 5.849423 4.976866 7.979398 6.433920 5.629768 45 H 9.290104 9.603850 2.749800 10.659828 10.943767 46 H 7.375215 6.662182 2.676662 8.641621 8.029255 47 H 11.289969 11.234782 4.665171 12.660981 12.614668 48 H 9.795730 8.869735 4.638924 11.036215 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810173 2.546037 9.846379 0.000000 25 C 2.096707 7.723607 5.706736 7.935634 0.000000 26 C 8.869749 3.039275 11.152458 1.406630 9.066930 27 C 7.939223 3.786042 9.804907 1.406236 7.704601 28 C 9.890521 4.425342 12.258171 2.431638 9.870516 29 C 9.062485 4.970901 11.041274 2.431521 8.630781 30 C 9.985164 5.236778 12.215965 2.813365 9.678438 31 C 11.202450 6.645393 13.488748 4.245599 10.742101 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641286 3.882538 34 H 2.657526 4.649738 5.123373 6.049637 4.151638 35 H 6.444826 4.885107 5.765895 4.930418 6.573135 36 H 6.206224 5.795374 4.356477 6.425507 6.646644 37 H 7.052225 4.632258 5.965438 5.385499 7.644230 38 H 3.708629 5.720076 5.164904 5.634398 3.179709 39 H 4.730823 7.339377 3.378217 7.478977 4.353509 40 H 5.083577 8.537881 2.164787 10.008923 6.386653 41 H 5.827473 9.486576 2.146062 9.897317 5.628631 42 H 1.080815 6.996297 5.200139 8.200775 3.155580 43 H 7.676964 1.079826 9.863656 2.953201 8.538408 44 H 3.141188 8.543650 6.309086 8.499835 1.081065 45 H 9.046927 2.742508 11.397283 2.166847 9.471734 46 H 7.322317 4.049256 8.899931 2.149077 6.980641 47 H 10.751628 5.085441 13.248747 3.414299 10.791561 48 H 9.367377 5.911785 11.191991 3.414225 8.704336 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831955 6.155455 8.101107 7.537440 8.417937 33 H 5.738746 4.923513 6.830785 6.159488 7.019698 34 H 7.090796 6.489008 8.302517 7.793438 8.621025 35 H 6.266230 4.728261 7.210875 5.917270 7.068630 36 H 7.719563 6.400647 8.783017 7.644614 8.758056 37 H 6.542384 5.591632 7.647413 6.848266 7.788599 38 H 6.969424 5.263552 7.814847 6.333849 7.545071 39 H 8.871733 7.076380 9.758289 8.152950 9.445472 40 H 11.181251 10.267073 12.418954 11.599734 12.619129 41 H 11.281489 9.551379 12.218451 10.634661 11.931263 42 H 9.192312 8.493032 10.294517 9.673392 10.521174 43 H 2.930335 4.329844 4.269556 5.333118 5.316152 44 H 9.628275 8.117997 10.318324 8.919584 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980526 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903051 1.774210 38 H 8.708771 4.050780 2.606307 3.473612 3.496213 39 H 10.595421 4.318951 4.553418 4.597000 3.563779 40 H 13.978766 4.505826 6.160822 4.659402 6.478493 41 H 13.079231 5.806010 6.626755 6.133299 5.586611 42 H 11.785402 4.949921 3.596218 2.559446 6.876954 43 H 6.654413 5.163443 4.723883 5.440618 5.937712 44 H 10.963279 7.016764 4.777948 5.204109 7.174550 45 H 4.590585 6.866897 5.949485 7.118371 6.728795 46 H 4.607328 5.585626 4.433171 5.980609 3.873819 47 H 2.679967 8.980219 7.720858 9.143745 8.229178 48 H 2.681645 8.063459 6.643612 8.310665 6.133723 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984414 6.176388 6.089272 4.956722 0.000000 41 H 4.539056 6.305995 4.811032 2.502579 4.303052 42 H 6.468378 7.227570 4.536045 5.386554 4.713442 43 H 6.827083 5.587030 6.720667 8.402525 9.378248 44 H 7.336752 8.394897 3.707292 4.751697 7.212175 45 H 8.028029 6.750547 7.502116 9.377107 11.220052 46 H 5.572205 4.981689 4.349464 6.058831 9.512660 47 H 9.767852 8.559974 8.846229 10.815679 13.321219 48 H 7.891023 7.263069 6.410686 8.124080 11.940115 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532959 7.671660 0.000000 44 H 5.915870 4.171001 9.359896 0.000000 45 H 11.718484 9.246818 2.268852 10.115389 0.000000 46 H 8.534107 7.940667 4.799772 7.370477 4.300816 47 H 13.268956 11.108326 4.719277 11.245607 2.455905 48 H 10.578116 10.068742 6.354239 8.872806 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864136084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1454 732. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000001167 -0.000001050 2 9 0.000000185 -0.000001206 -0.000000340 3 9 -0.000000103 0.000000010 -0.000000124 4 8 -0.000000133 0.000000647 0.000000257 5 7 -0.000000073 -0.000000408 0.000001068 6 7 0.000000002 0.000000018 -0.000000666 7 7 -0.000000466 -0.000000141 0.000001813 8 7 -0.000000501 -0.000000435 0.000002177 9 7 -0.000000245 0.000001609 0.000000076 10 6 -0.000000102 -0.000000070 0.000000090 11 6 0.000000203 -0.000000209 -0.000000686 12 6 -0.000000083 -0.000000511 0.000000545 13 6 -0.000000092 -0.000000080 -0.000000031 14 6 0.000000147 0.000000424 -0.000001140 15 6 -0.000000071 -0.000000450 -0.000000576 16 6 0.000000270 -0.000000562 -0.000000272 17 6 0.000000026 0.000000534 0.000000276 18 6 0.000000395 -0.000000341 -0.000000382 19 6 0.000000108 -0.000000615 -0.000000144 20 6 -0.000000031 0.000000605 0.000000032 21 6 0.000000043 -0.000001337 0.000001532 22 6 0.000000188 -0.000000934 -0.000000749 23 6 0.000000051 0.000000005 -0.000000022 24 6 0.000000039 0.000000120 -0.000000557 25 6 -0.000000186 -0.000000118 0.000001908 26 6 0.000000074 -0.000000171 -0.000000530 27 6 -0.000000032 0.000000775 -0.000000182 28 6 0.000000082 0.000000193 -0.000000339 29 6 -0.000000246 0.000001187 -0.000000162 30 6 -0.000000160 0.000000873 -0.000000169 31 6 0.000000111 0.000001383 -0.000000175 32 1 0.000000266 -0.000000655 -0.000000904 33 1 -0.000000091 -0.000000611 0.000000571 34 1 0.000000106 -0.000001114 0.000000326 35 1 0.000000096 0.000000823 -0.000001026 36 1 0.000000184 0.000000514 -0.000001197 37 1 0.000000293 0.000000260 -0.000001686 38 1 -0.000000159 0.000000511 0.000000692 39 1 -0.000000203 0.000000976 0.000000241 40 1 0.000000169 -0.000001056 -0.000000308 41 1 -0.000000172 0.000001049 0.000000169 42 1 -0.000000132 -0.000001450 0.000001448 43 1 0.000000298 -0.000001279 -0.000000893 44 1 -0.000000532 0.000000374 0.000002450 45 1 0.000000225 -0.000000697 -0.000000747 46 1 -0.000000096 0.000001014 -0.000000183 47 1 0.000000130 0.000000006 -0.000000499 48 1 -0.000000196 0.000001711 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000061 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -3.50D-11 DEPred=-6.98D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00095 0.00242 0.00304 0.00475 0.00625 Eigenvalues --- 0.00669 0.00957 0.01236 0.01351 0.01460 Eigenvalues --- 0.01745 0.01838 0.01901 0.01996 0.02017 Eigenvalues --- 0.02081 0.02090 0.02106 0.02123 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02172 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02250 0.02380 Eigenvalues --- 0.02444 0.02503 0.02813 0.02994 0.03793 Eigenvalues --- 0.04749 0.04884 0.05191 0.05523 0.05593 Eigenvalues --- 0.05622 0.05822 0.05981 0.06439 0.07123 Eigenvalues --- 0.07971 0.08143 0.08272 0.09420 0.12482 Eigenvalues --- 0.14509 0.15077 0.15323 0.15979 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16091 0.16117 0.16295 0.17295 Eigenvalues --- 0.18044 0.18699 0.19993 0.20847 0.21952 Eigenvalues --- 0.22399 0.22677 0.22965 0.23947 0.24041 Eigenvalues --- 0.24195 0.24384 0.24792 0.25001 0.25007 Eigenvalues --- 0.25218 0.25546 0.25765 0.25942 0.26442 Eigenvalues --- 0.26818 0.27652 0.28358 0.29203 0.30674 Eigenvalues --- 0.31424 0.31770 0.32794 0.34206 0.34429 Eigenvalues --- 0.34540 0.34650 0.34688 0.34833 0.35139 Eigenvalues --- 0.35224 0.35430 0.35465 0.35516 0.35535 Eigenvalues --- 0.35625 0.35675 0.35699 0.35933 0.36099 Eigenvalues --- 0.36139 0.40893 0.41168 0.41293 0.41898 Eigenvalues --- 0.42431 0.42750 0.43847 0.44293 0.45310 Eigenvalues --- 0.45564 0.46120 0.46570 0.46857 0.47147 Eigenvalues --- 0.47215 0.47982 0.48732 0.49385 0.50579 Eigenvalues --- 0.51485 0.53096 0.53529 0.54791 0.59413 Eigenvalues --- 0.62235 0.63597 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.76174466D-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: 0.28111 0.71889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 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2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R51 2.70653 0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 -0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 -0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 -0.00000 0.00000 1.79178 A8 1.79214 -0.00000 -0.00000 0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 -0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 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 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.136367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797303 2.573577 2 9 0 -3.572541 -1.098416 1.758833 3 9 0 -7.054926 -1.117126 -1.393174 4 8 0 -0.881715 0.252788 -1.295751 5 7 0 -2.101983 2.062035 0.695729 6 7 0 1.546507 -1.029319 0.246038 7 7 0 -1.784168 2.764211 -0.427585 8 7 0 -3.431847 3.813252 0.716041 9 7 0 8.648442 1.035971 -1.643970 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253981 12 6 0 -1.422380 0.808344 0.996999 13 6 0 -3.056919 -0.468014 -0.479523 14 6 0 -0.814776 -2.554203 -0.940792 15 6 0 0.474840 -1.414757 0.869822 16 6 0 -3.985582 -0.889114 0.476966 17 6 0 -3.549152 -0.279334 -1.777021 18 6 0 2.658877 -1.000631 1.069808 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888528 -0.492209 -2.102422 21 6 0 -3.085890 2.704592 1.356699 22 6 0 2.416886 -1.384969 2.367396 23 6 0 -5.756566 -0.906213 -1.100430 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612485 3.799581 -0.367559 26 6 0 5.139510 -0.612970 1.259002 27 6 0 4.011823 -0.108616 -0.820267 28 6 0 6.346334 -0.200636 0.711966 29 6 0 5.214500 0.305595 -1.377626 30 6 0 6.393539 0.263675 -0.614557 31 6 0 7.637190 0.689631 -1.183054 32 1 0 -1.540539 -2.025547 1.019924 33 1 0 -0.360864 1.019664 1.141202 34 1 0 -1.843043 0.425636 1.926030 35 1 0 -0.159449 -2.148566 -1.712270 36 1 0 -1.805395 -2.721171 -1.370687 37 1 0 -0.415388 -3.517963 -0.613604 38 1 0 -1.053942 1.213270 -1.363792 39 1 0 -2.850313 0.035661 -2.542274 40 1 0 -6.007808 -1.438517 0.982796 41 1 0 -5.257993 -0.342886 -3.110323 42 1 0 -3.505703 2.338476 2.282916 43 1 0 3.105256 -1.444870 3.197205 44 1 0 -2.617586 4.566496 -1.129477 45 1 0 5.127188 -0.974797 2.281487 46 1 0 3.099466 -0.077123 -1.403556 47 1 0 7.255306 -0.237354 1.302321 48 1 0 5.248265 0.663019 -2.401064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674509 4.289147 6.324135 0.000000 5 N 5.155483 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021467 4.785247 6.616497 2.806311 1.362311 8 N 7.242401 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864179 15.852271 9.568622 11.049825 10 C 3.913646 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743370 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041085 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194388 5.924228 23 C 7.528839 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646425 11.182984 5.224339 6.605350 25 C 7.163132 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739869 12.489695 6.597837 7.740294 27 C 4.998146 8.071806 11.127365 4.929849 6.662477 28 C 6.106232 10.014291 13.596520 7.515399 8.746085 29 C 6.318845 9.435079 12.351647 6.096994 7.804794 30 C 6.798024 10.334942 13.541568 7.307084 8.782075 31 C 8.226278 11.726461 14.804283 8.530843 10.013232 32 H 2.780666 2.352571 6.087424 3.314696 4.138677 33 H 3.351199 3.896486 7.469900 2.607322 2.077614 34 H 3.479487 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806166 4.631445 7.103184 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944456 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758040 44 H 8.098147 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716292 12.725066 7.100036 7.999868 46 H 4.927123 7.453820 10.207517 3.996282 6.003172 47 H 6.805362 10.871620 14.588436 8.555778 9.654740 48 H 7.141162 9.910299 12.472100 6.242329 8.097749 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644518 12.618094 0.000000 10 C 3.241953 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571447 2.446578 3.625791 10.413836 1.555442 13 C 4.693936 3.474173 4.460850 11.858894 1.542539 14 C 3.051146 5.430343 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954647 2.585443 17 C 5.533624 3.768197 4.793576 12.269027 2.560083 18 C 1.384481 6.013058 7.771456 6.883838 4.469130 19 C 6.874681 5.291304 5.304220 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630666 3.857876 21 C 6.052666 2.209458 1.326369 12.226318 3.629876 22 C 2.320389 6.532723 7.997259 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665129 4.163523 26 C 3.756209 7.885889 9.662008 4.843435 6.866422 27 C 2.839451 6.480806 8.552748 4.846318 5.620745 28 C 4.893071 8.728916 10.569964 3.518428 7.962155 29 C 4.227582 7.478551 9.562761 3.520844 6.912359 30 C 5.089811 8.553510 10.531296 2.596290 7.990028 31 C 6.487951 9.676601 11.657064 1.164055 9.307699 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.938999 2.744145 4.173228 9.430007 2.165857 34 H 4.053186 3.318418 3.932469 11.099039 2.198739 35 H 2.828069 5.331558 7.221396 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111863 2.785796 37 H 3.283500 6.432253 8.038264 10.195733 3.518522 38 H 3.792505 1.953236 4.091459 9.708048 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404353 3.239096 2.153025 12.839010 4.034267 43 H 3.363297 7.400131 8.748584 7.766495 5.879982 44 H 7.109490 2.106055 2.153214 11.817474 5.001005 45 H 4.119138 8.311805 9.931420 5.643725 7.164728 46 H 2.457544 5.733724 7.892133 5.664618 4.833879 47 H 5.859465 9.680603 11.444054 3.498973 8.943351 48 H 4.855324 7.600313 9.746007 3.503353 7.231524 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719164 8.380031 6.637845 4.749049 27 C 5.236290 5.802916 7.086070 5.412160 4.131907 28 C 7.387363 7.839145 9.482210 7.717019 5.997787 29 C 6.600961 7.066808 8.355922 6.687409 5.520417 30 C 7.570069 7.998898 9.479703 7.746397 6.328626 31 C 8.947103 9.318934 10.779567 9.056317 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515194 7.241891 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908425 8.652145 6.941509 4.881670 46 H 4.580855 5.195557 6.237605 4.655252 3.721045 47 H 8.327868 8.745796 10.467577 8.690545 6.895510 48 H 7.060714 7.487687 8.599282 7.017363 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842027 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209864 2.517859 10.531901 10.577112 27 C 8.139440 7.623180 2.489687 9.449127 9.000406 28 C 10.357496 10.204014 3.790169 11.720523 11.585678 29 C 9.460885 8.792227 3.771919 10.754306 10.160364 30 C 10.499834 10.025133 4.287570 11.830206 11.404830 31 C 11.846390 11.243929 5.719788 13.163003 12.614896 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615022 8.389431 2.218652 8.954002 9.638164 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290114 9.603856 2.749799 10.659836 10.943771 46 H 7.375202 6.662169 2.676662 8.641611 8.029245 47 H 11.289977 11.234787 4.665171 12.660988 12.614672 48 H 9.795719 8.869725 4.638924 11.036206 10.206778 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723608 5.706737 7.935635 0.000000 26 C 8.869778 3.039276 11.152461 1.406630 9.066959 27 C 7.939197 3.786040 9.804901 1.406236 7.704571 28 C 9.890546 4.425342 12.258174 2.431638 9.870540 29 C 9.062461 4.970899 11.041268 2.431521 8.630751 30 C 9.985164 5.236777 12.215964 2.813365 9.678436 31 C 11.202449 6.645392 13.488746 4.245599 10.742098 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873204 6.152035 4.641290 3.882538 34 H 2.657526 4.649741 5.123373 6.049641 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052225 4.632257 5.965436 5.385496 7.644229 38 H 3.708628 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478975 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996302 5.200138 8.200780 3.155580 43 H 7.676965 1.079826 9.863656 2.953200 8.538406 44 H 3.141188 8.543650 6.309087 8.499836 1.081065 45 H 9.046977 2.742509 11.397288 2.166847 9.471783 46 H 7.322266 4.049254 8.899921 2.149077 6.980581 47 H 10.751668 5.085441 13.248752 3.414299 10.791601 48 H 9.367335 5.911783 11.191982 3.414225 8.704285 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155457 8.101105 7.537441 8.417937 33 H 5.738770 4.923491 6.830804 6.159470 7.019698 34 H 7.090816 6.488993 8.302533 7.793424 8.621026 35 H 6.266217 4.728274 7.210865 5.917282 7.068630 36 H 7.719551 6.400658 8.783008 7.644624 8.758056 37 H 6.542364 5.591651 7.647397 6.848282 7.788599 38 H 6.969437 5.263533 7.814857 6.333832 7.545069 39 H 8.871736 7.076372 9.758291 8.152943 9.445469 40 H 11.181257 10.267068 12.418958 11.599729 12.619128 41 H 11.281490 9.551373 12.218451 10.634654 11.931260 42 H 9.192341 8.493009 10.294543 9.673371 10.521176 43 H 2.930337 4.329841 4.269557 5.333115 5.316150 44 H 9.628303 8.117964 10.318349 8.919552 9.998989 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980527 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708768 4.050780 2.606307 3.473611 3.496212 39 H 10.595418 4.318951 4.553418 4.597001 3.563777 40 H 13.978766 4.505826 6.160822 4.659402 6.478491 41 H 13.079228 5.806010 6.626755 6.133300 5.586608 42 H 11.785402 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723882 5.440619 5.937713 44 H 10.963274 7.016764 4.777948 5.204109 7.174548 45 H 4.590586 6.866892 5.949524 7.118404 6.728771 46 H 4.607328 5.585630 4.433128 5.980578 3.873850 47 H 2.679967 8.980216 7.720887 9.143770 8.229161 48 H 2.681645 8.063462 6.643582 8.310641 6.133745 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450007 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028007 6.750511 7.502138 9.377112 11.220061 46 H 5.572229 4.981728 4.349425 6.058818 9.512651 47 H 9.767836 8.559948 8.846247 10.815683 13.321227 48 H 7.891042 7.263098 6.410658 8.124069 11.940107 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532959 7.671663 0.000000 44 H 5.915871 4.171001 9.359894 0.000000 45 H 11.718486 9.246869 2.268858 10.115440 0.000000 46 H 8.534097 7.940621 4.799768 7.370414 4.300816 47 H 13.268958 11.108366 4.719279 11.245649 2.455906 48 H 10.578108 10.068704 6.354235 8.872750 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623304 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865139695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2019 1629. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2265 2103. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000262 -0.000001250 -0.000000814 2 9 0.000000201 -0.000001213 -0.000000276 3 9 0.000000050 0.000000037 -0.000000086 4 8 -0.000000094 0.000000528 0.000000217 5 7 -0.000000190 -0.000000596 0.000001285 6 7 0.000000124 0.000000000 -0.000000473 7 7 -0.000000231 0.000000114 0.000001385 8 7 -0.000000248 -0.000000786 0.000002153 9 7 -0.000000244 0.000001605 0.000000074 10 6 0.000000038 -0.000000079 -0.000000001 11 6 0.000000136 -0.000000226 -0.000000698 12 6 -0.000000001 -0.000000690 0.000000527 13 6 0.000000047 -0.000000037 0.000000018 14 6 0.000000184 0.000000391 -0.000001178 15 6 0.000000295 -0.000000335 -0.000000772 16 6 0.000000046 -0.000000634 -0.000000116 17 6 -0.000000129 0.000000555 0.000000047 18 6 0.000000038 -0.000000271 -0.000000743 19 6 0.000000095 -0.000000597 -0.000000225 20 6 -0.000000108 0.000000576 0.000000107 21 6 -0.000000290 -0.000000818 0.000001569 22 6 0.000000301 -0.000000942 -0.000000783 23 6 0.000000003 0.000000004 -0.000000070 24 6 0.000000107 0.000000105 -0.000000418 25 6 -0.000000449 -0.000000040 0.000002144 26 6 0.000000101 -0.000000139 -0.000000580 27 6 -0.000000084 0.000000759 -0.000000221 28 6 0.000000023 0.000000216 -0.000000364 29 6 -0.000000156 0.000001165 -0.000000143 30 6 -0.000000101 0.000000879 -0.000000160 31 6 -0.000000007 0.000001345 -0.000000124 32 1 0.000000224 -0.000000660 -0.000000854 33 1 -0.000000012 -0.000000595 0.000000574 34 1 0.000000050 -0.000001139 0.000000385 35 1 0.000000090 0.000000834 -0.000001005 36 1 0.000000157 0.000000508 -0.000001201 37 1 0.000000283 0.000000265 -0.000001674 38 1 -0.000000214 0.000000596 0.000000721 39 1 -0.000000145 0.000000998 0.000000228 40 1 0.000000191 -0.000001051 -0.000000318 41 1 -0.000000151 0.000001052 0.000000191 42 1 -0.000000073 -0.000001471 0.000001394 43 1 0.000000323 -0.000001305 -0.000000833 44 1 -0.000000491 0.000000293 0.000002476 45 1 0.000000218 -0.000000644 -0.000000743 46 1 -0.000000073 0.000000973 -0.000000173 47 1 0.000000104 0.000000042 -0.000000496 48 1 -0.000000200 0.000001676 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000695 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 0.000000026 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 1.27D-11 DEPred=-2.14D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00093 0.00241 0.00323 0.00481 0.00581 Eigenvalues --- 0.00690 0.00956 0.01233 0.01349 0.01461 Eigenvalues --- 0.01745 0.01828 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02375 Eigenvalues --- 0.02444 0.02505 0.02804 0.02976 0.03793 Eigenvalues --- 0.04753 0.04879 0.05193 0.05523 0.05596 Eigenvalues --- 0.05621 0.05810 0.05938 0.06442 0.07115 Eigenvalues --- 0.07969 0.08147 0.08264 0.09408 0.12460 Eigenvalues --- 0.14507 0.14996 0.15317 0.15979 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16020 0.16085 0.16113 0.16271 0.17298 Eigenvalues --- 0.18069 0.18680 0.19865 0.20643 0.21953 Eigenvalues --- 0.22398 0.22662 0.22960 0.23910 0.24051 Eigenvalues --- 0.24202 0.24390 0.24754 0.24950 0.25004 Eigenvalues --- 0.25223 0.25536 0.25766 0.25948 0.26458 Eigenvalues --- 0.26821 0.27640 0.28291 0.29150 0.30682 Eigenvalues --- 0.31437 0.31761 0.32577 0.34244 0.34426 Eigenvalues --- 0.34541 0.34650 0.34685 0.34826 0.35142 Eigenvalues --- 0.35237 0.35431 0.35463 0.35509 0.35538 Eigenvalues --- 0.35625 0.35691 0.35700 0.35930 0.36081 Eigenvalues --- 0.36107 0.40841 0.41116 0.41283 0.41905 Eigenvalues --- 0.42468 0.42751 0.43900 0.44118 0.45272 Eigenvalues --- 0.45587 0.46140 0.46460 0.46895 0.47150 Eigenvalues --- 0.47171 0.47954 0.48571 0.49457 0.50757 Eigenvalues --- 0.51493 0.53104 0.53469 0.54786 0.59346 Eigenvalues --- 0.62348 0.63483 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.37123531D-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: 0.72479 0.27521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 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-0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D100 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D101 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 D102 0.01102 -0.00000 -0.00000 0.00000 -0.00000 0.01102 D103 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 -0.00000 0.00000 -0.00000 -3.13146 D105 3.13769 0.00000 0.00000 -0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 -0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 -0.00000 0.00000 -0.00304 D108 3.14058 -0.00000 0.00000 -0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D111 3.13336 0.00000 0.00000 -0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.627441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797305 2.573575 2 9 0 -3.572541 -1.098417 1.758832 3 9 0 -7.054927 -1.117124 -1.393174 4 8 0 -0.881716 0.252789 -1.295751 5 7 0 -2.101983 2.062034 0.695732 6 7 0 1.546507 -1.029319 0.246037 7 7 0 -1.784169 2.764212 -0.427581 8 7 0 -3.431847 3.813251 0.716046 9 7 0 8.648443 1.035968 -1.643971 10 6 0 -1.568322 -0.225332 -0.156090 11 6 0 -0.895455 -1.586229 0.253980 12 6 0 -1.422380 0.808343 0.997000 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814776 -2.554202 -0.940795 15 6 0 0.474840 -1.414758 0.869820 16 6 0 -3.985582 -0.889114 0.476965 17 6 0 -3.549153 -0.279331 -1.777021 18 6 0 2.658877 -1.000631 1.069808 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888529 -0.492206 -2.102422 21 6 0 -3.085890 2.704590 1.356703 22 6 0 2.416886 -1.384970 2.367395 23 6 0 -5.756567 -0.906211 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367554 26 6 0 5.139507 -0.612958 1.259006 27 6 0 4.011826 -0.108628 -0.820272 28 6 0 6.346332 -0.200625 0.711971 29 6 0 5.214502 0.305582 -1.377631 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689629 -1.183054 32 1 0 -1.540539 -2.025548 1.019922 33 1 0 -0.360864 1.019663 1.141203 34 1 0 -1.843042 0.425634 1.926031 35 1 0 -0.159449 -2.148564 -1.712272 36 1 0 -1.805395 -2.721169 -1.370690 37 1 0 -0.415388 -3.517963 -0.613608 38 1 0 -1.053943 1.213272 -1.363791 39 1 0 -2.850314 0.035664 -2.542274 40 1 0 -6.007808 -1.438518 0.982795 41 1 0 -5.257994 -0.342882 -3.110323 42 1 0 -3.505702 2.338474 2.282920 43 1 0 3.105256 -1.444873 3.197204 44 1 0 -2.617586 4.566497 -1.129471 45 1 0 5.127184 -0.974774 2.281495 46 1 0 3.099471 -0.077144 -1.403564 47 1 0 7.255302 -0.237332 1.302329 48 1 0 5.248270 0.662996 -2.401072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674509 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021467 4.785247 6.616496 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852272 9.568623 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194388 5.924228 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739868 12.489694 6.597835 7.740287 27 C 4.998147 8.071808 11.127366 4.929853 6.662484 28 C 6.106232 10.014290 13.596519 7.515398 8.746080 29 C 6.318845 9.435081 12.351649 6.096997 7.804801 30 C 6.798024 10.334942 13.541569 7.307084 8.782076 31 C 8.226278 11.726462 14.804284 8.530844 10.013234 32 H 2.780666 2.352572 6.087424 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489176 3.115000 5.218918 37 H 3.806167 4.631446 7.103184 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944455 3.477263 6.168616 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758039 44 H 8.098146 6.430046 7.215475 4.652846 3.141583 45 H 4.459171 8.716288 12.725065 7.100033 7.999856 46 H 4.927123 7.453824 10.207519 3.996289 6.003187 47 H 6.805362 10.871617 14.588435 8.555776 9.654731 48 H 7.141162 9.910303 12.472102 6.242334 8.097761 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644520 12.618097 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077903 1.572561 12 C 3.571447 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474173 4.460851 11.858895 1.542539 14 C 3.051147 5.430344 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793577 12.269028 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291303 5.304220 14.260784 3.879714 20 C 6.871204 4.800666 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226320 3.629876 22 C 2.320389 6.532722 7.997257 7.796429 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665132 4.163523 26 C 3.756210 7.885882 9.662000 4.843435 6.866420 27 C 2.839451 6.480815 8.552758 4.846318 5.620748 28 C 4.893071 8.728910 10.569957 3.518428 7.962153 29 C 4.227582 7.478559 9.562770 3.520845 6.912361 30 C 5.089811 8.553512 10.531297 2.596290 7.990029 31 C 6.487952 9.676603 11.657066 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150477 33 H 2.938999 2.744145 4.173227 9.430008 2.165857 34 H 4.053186 3.318418 3.932469 11.099040 2.198739 35 H 2.828069 5.331558 7.221396 9.366156 2.847007 36 H 4.087959 5.565906 7.049714 11.111862 2.785796 37 H 3.283500 6.432253 8.038265 10.195733 3.518522 38 H 3.792505 1.953237 4.091460 9.708049 1.947488 39 H 5.314217 3.612971 5.022449 11.577088 2.721304 40 H 7.601180 6.123008 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937117 14.051348 4.728106 42 H 6.404353 3.239096 2.153025 12.839012 4.034267 43 H 3.363297 7.400130 8.748584 7.766496 5.879982 44 H 7.109491 2.106055 2.153214 11.817477 5.001005 45 H 4.119139 8.311793 9.931405 5.643725 7.164725 46 H 2.457543 5.733741 7.892150 5.664619 4.833885 47 H 5.859466 9.680594 11.444042 3.498973 8.943348 48 H 4.855324 7.600327 9.746023 3.503353 7.231528 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629100 6.237651 4.770205 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570847 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719159 8.380030 6.637849 4.749049 27 C 5.236289 5.802922 7.086072 5.412156 4.131906 28 C 7.387363 7.839141 9.482209 7.717022 5.997787 29 C 6.600961 7.066813 8.355924 6.687405 5.520417 30 C 7.570069 7.998898 9.479703 7.746397 6.328626 31 C 8.947103 9.318935 10.779568 9.056317 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908416 8.652143 6.941515 4.881671 46 H 4.580854 5.195568 6.237609 4.655244 3.721044 47 H 8.327869 8.745789 10.467575 8.690549 6.895510 48 H 7.060713 7.487696 8.599285 7.017357 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842026 4.575434 5.043269 22 C 6.694117 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162702 9.209863 2.517859 10.531900 10.577111 27 C 8.139442 7.623182 2.489687 9.449129 9.000408 28 C 10.357495 10.204013 3.790169 11.720522 11.585677 29 C 9.460887 8.792229 3.771919 10.754308 10.160365 30 C 10.499834 10.025134 4.287570 11.830207 11.404831 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315316 5.529672 5.601853 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830933 7.115005 4.422411 5.399646 43 H 7.615021 8.389431 2.218653 8.954001 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290112 9.603854 2.749799 10.659834 10.943770 46 H 7.375206 6.662173 2.676662 8.641614 8.029247 47 H 11.289975 11.234786 4.665171 12.660986 12.614671 48 H 9.795723 8.869728 4.638924 11.036209 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723607 5.706736 7.935636 0.000000 26 C 8.869771 3.039276 11.152460 1.406630 9.066951 27 C 7.939206 3.786040 9.804903 1.406236 7.704580 28 C 9.890539 4.425342 12.258173 2.431638 9.870534 29 C 9.062469 4.970900 11.041270 2.431521 8.630761 30 C 9.985165 5.236777 12.215965 2.813365 9.678437 31 C 11.202451 6.645392 13.488747 4.245599 10.742100 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641289 3.882537 34 H 2.657526 4.649740 5.123373 6.049640 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632257 5.965437 5.385496 7.644229 38 H 3.708629 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996300 5.200138 8.200779 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538406 44 H 3.141188 8.543649 6.309087 8.499836 1.081065 45 H 9.046963 2.742509 11.397287 2.166847 9.471769 46 H 7.322282 4.049255 8.899924 2.149077 6.980599 47 H 10.751657 5.085441 13.248751 3.414299 10.791591 48 H 9.367348 5.911783 11.191985 3.414225 8.704301 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738764 4.923498 6.830799 6.159476 7.019699 34 H 7.090811 6.488998 8.302529 7.793429 8.621027 35 H 6.266221 4.728270 7.210868 5.917278 7.068630 36 H 7.719554 6.400655 8.783010 7.644621 8.758056 37 H 6.542369 5.591645 7.647401 6.848277 7.788598 38 H 6.969433 5.263539 7.814854 6.333837 7.545070 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181256 10.267069 12.418957 11.599731 12.619129 41 H 11.281489 9.551375 12.218451 10.634656 11.931261 42 H 9.192333 8.493016 10.294536 9.673378 10.521176 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628296 8.117974 10.318342 8.919563 9.998991 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335465 3.267975 0.000000 34 H 9.980528 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473612 3.496212 39 H 10.595419 4.318951 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785403 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723882 5.440619 5.937713 44 H 10.963277 7.016764 4.777948 5.204109 7.174549 45 H 4.590586 6.866893 5.949513 7.118395 6.728778 46 H 4.607328 5.585629 4.433141 5.980587 3.873841 47 H 2.679968 8.980217 7.720880 9.143763 8.229166 48 H 2.681645 8.063461 6.643592 8.310648 6.133738 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751697 7.212176 45 H 8.028013 6.750521 7.502131 9.377110 11.220059 46 H 5.572222 4.981716 4.349437 6.058822 9.512654 47 H 9.767841 8.559955 8.846242 10.815682 13.321225 48 H 7.891036 7.263089 6.410666 8.124072 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532959 7.671662 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718485 9.246855 2.268856 10.115426 0.000000 46 H 8.534100 7.940635 4.799769 7.370433 4.300816 47 H 13.268957 11.108355 4.719279 11.245637 2.455906 48 H 10.578110 10.068716 6.354236 8.872767 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864583765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000001196 -0.000000905 2 9 0.000000200 -0.000001211 -0.000000289 3 9 0.000000007 0.000000029 -0.000000096 4 8 -0.000000106 0.000000568 0.000000224 5 7 -0.000000138 -0.000000559 0.000001185 6 7 0.000000119 0.000000026 -0.000000573 7 7 -0.000000304 0.000000026 0.000001549 8 7 -0.000000324 -0.000000657 0.000002117 9 7 -0.000000161 0.000001636 0.000000036 10 6 -0.000000010 -0.000000069 0.000000037 11 6 0.000000159 -0.000000214 -0.000000695 12 6 -0.000000032 -0.000000617 0.000000527 13 6 -0.000000001 -0.000000052 -0.000000010 14 6 0.000000170 0.000000388 -0.000001173 15 6 0.000000124 -0.000000415 -0.000000656 16 6 0.000000113 -0.000000608 -0.000000174 17 6 -0.000000082 0.000000546 0.000000127 18 6 0.000000184 -0.000000289 -0.000000559 19 6 0.000000106 -0.000000604 -0.000000192 20 6 -0.000000081 0.000000586 0.000000088 21 6 -0.000000165 -0.000000978 0.000001556 22 6 0.000000253 -0.000000957 -0.000000797 23 6 0.000000018 0.000000006 -0.000000065 24 6 0.000000060 0.000000121 -0.000000501 25 6 -0.000000394 -0.000000058 0.000002100 26 6 0.000000125 -0.000000148 -0.000000566 27 6 -0.000000010 0.000000786 -0.000000236 28 6 0.000000076 0.000000257 -0.000000485 29 6 -0.000000076 0.000001167 -0.000000071 30 6 -0.000000056 0.000000909 -0.000000220 31 6 -0.000000282 0.000001248 0.000000008 32 1 0.000000246 -0.000000655 -0.000000871 33 1 -0.000000041 -0.000000606 0.000000574 34 1 0.000000067 -0.000001132 0.000000364 35 1 0.000000094 0.000000832 -0.000001014 36 1 0.000000167 0.000000509 -0.000001199 37 1 0.000000285 0.000000261 -0.000001677 38 1 -0.000000199 0.000000571 0.000000710 39 1 -0.000000164 0.000000992 0.000000233 40 1 0.000000183 -0.000001053 -0.000000315 41 1 -0.000000159 0.000001050 0.000000184 42 1 -0.000000100 -0.000001469 0.000001428 43 1 0.000000307 -0.000001301 -0.000000864 44 1 -0.000000501 0.000000312 0.000002471 45 1 0.000000218 -0.000000665 -0.000000731 46 1 -0.000000083 0.000000987 -0.000000173 47 1 0.000000078 0.000000023 -0.000000500 48 1 -0.000000214 0.000001675 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000695 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 0.000000013 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= 1.59D-11 DEPred=-2.63D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00304 0.00476 0.00601 Eigenvalues --- 0.00678 0.00957 0.01239 0.01347 0.01460 Eigenvalues --- 0.01745 0.01833 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02172 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02380 Eigenvalues --- 0.02444 0.02502 0.02809 0.02980 0.03793 Eigenvalues --- 0.04753 0.04886 0.05195 0.05523 0.05596 Eigenvalues --- 0.05620 0.05813 0.05953 0.06439 0.07122 Eigenvalues --- 0.07983 0.08144 0.08277 0.09416 0.12475 Eigenvalues --- 0.14516 0.15074 0.15318 0.15979 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16022 0.16090 0.16111 0.16277 0.17303 Eigenvalues --- 0.18056 0.18702 0.19893 0.20733 0.21955 Eigenvalues --- 0.22400 0.22679 0.22984 0.23932 0.24058 Eigenvalues --- 0.24207 0.24384 0.24774 0.24974 0.25003 Eigenvalues --- 0.25215 0.25546 0.25765 0.25944 0.26452 Eigenvalues --- 0.26819 0.27631 0.28313 0.29173 0.30684 Eigenvalues --- 0.31472 0.31779 0.32810 0.34241 0.34428 Eigenvalues --- 0.34539 0.34648 0.34683 0.34832 0.35141 Eigenvalues --- 0.35231 0.35430 0.35462 0.35519 0.35541 Eigenvalues --- 0.35625 0.35681 0.35701 0.35938 0.36107 Eigenvalues --- 0.36124 0.40799 0.41126 0.41261 0.41910 Eigenvalues --- 0.42438 0.42730 0.43870 0.44220 0.45295 Eigenvalues --- 0.45584 0.46141 0.46524 0.46899 0.47155 Eigenvalues --- 0.47189 0.47936 0.48635 0.49366 0.50710 Eigenvalues --- 0.51483 0.53067 0.53487 0.54768 0.59367 Eigenvalues --- 0.62311 0.63557 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.32882032D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.84193953D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A38 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A46 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A47 2.21002 0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 -0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 -0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 -0.00000 0.00000 0.00000 0.00000 2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A61 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A65 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 -0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A78 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 3.11544 -0.00000 0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D4 3.13420 0.00000 0.00000 -0.00000 -0.00000 3.13420 D5 -2.78673 -0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 0.00000 0.00000 -0.00000 -0.00000 -0.70915 D7 1.41679 0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 -0.00000 0.00000 -0.00000 -0.00000 3.11943 D9 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D10 -0.99455 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.892827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797300 2.573578 2 9 0 -3.572542 -1.098415 1.758834 3 9 0 -7.054926 -1.117127 -1.393175 4 8 0 -0.881715 0.252788 -1.295750 5 7 0 -2.101984 2.062035 0.695729 6 7 0 1.546507 -1.029319 0.246039 7 7 0 -1.784169 2.764211 -0.427585 8 7 0 -3.431848 3.813252 0.716039 9 7 0 8.648442 1.035970 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253982 12 6 0 -1.422380 0.808345 0.996999 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814776 -2.554203 -0.940791 15 6 0 0.474840 -1.414756 0.869822 16 6 0 -3.985582 -0.889114 0.476966 17 6 0 -3.549152 -0.279334 -1.777021 18 6 0 2.658877 -1.000630 1.069809 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888528 -0.492210 -2.102423 21 6 0 -3.085891 2.704592 1.356698 22 6 0 2.416886 -1.384967 2.367397 23 6 0 -5.756566 -0.906214 -1.100431 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612486 3.799581 -0.367561 26 6 0 5.139511 -0.612976 1.259000 27 6 0 4.011822 -0.108611 -0.820265 28 6 0 6.346335 -0.200642 0.711964 29 6 0 5.214499 0.305600 -1.377624 30 6 0 6.393539 0.263674 -0.614557 31 6 0 7.637190 0.689630 -1.183054 32 1 0 -1.540539 -2.025547 1.019925 33 1 0 -0.360864 1.019665 1.141202 34 1 0 -1.843043 0.425637 1.926030 35 1 0 -0.159449 -2.148567 -1.712269 36 1 0 -1.805395 -2.721171 -1.370686 37 1 0 -0.415388 -3.517963 -0.613602 38 1 0 -1.053942 1.213270 -1.363792 39 1 0 -2.850313 0.035660 -2.542274 40 1 0 -6.007808 -1.438517 0.982796 41 1 0 -5.257992 -0.342888 -3.110324 42 1 0 -3.505704 2.338477 2.282915 43 1 0 3.105256 -1.444867 3.197206 44 1 0 -2.617587 4.566495 -1.129478 45 1 0 5.127190 -0.974807 2.281484 46 1 0 3.099465 -0.077114 -1.403553 47 1 0 7.255309 -0.237364 1.302317 48 1 0 5.248264 0.663027 -2.401061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245177 2.954390 0.000000 6 N 2.575824 5.338350 8.756676 3.149155 4.803142 7 N 6.021467 4.785246 6.616497 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864179 15.852270 9.568622 11.049826 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438774 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041085 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014540 5.039114 24 C 4.000227 7.646425 11.182984 5.224339 6.605351 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739871 12.489695 6.597837 7.740297 27 C 4.998146 8.071805 11.127364 4.929848 6.662474 28 C 6.106232 10.014292 13.596520 7.515400 8.746089 29 C 6.318845 9.435078 12.351647 6.096992 7.804792 30 C 6.798024 10.334942 13.541568 7.307083 8.782076 31 C 8.226278 11.726461 14.804283 8.530843 10.013233 32 H 2.780666 2.352572 6.087424 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607321 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979490 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806167 4.631446 7.103183 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944455 3.477262 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758039 44 H 8.098146 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716294 12.725067 7.100038 7.999874 46 H 4.927122 7.453819 10.207516 3.996279 6.003167 47 H 6.805362 10.871621 14.588436 8.555779 9.654745 48 H 7.141162 9.910298 12.472099 6.242327 8.097745 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644518 12.618095 0.000000 10 C 3.241953 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413836 1.555442 13 C 4.693936 3.474172 4.460850 11.858894 1.542539 14 C 3.051146 5.430343 7.080863 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740888 12.954647 2.585443 17 C 5.533624 3.768198 4.793576 12.269027 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874681 5.291303 5.304219 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630666 3.857876 21 C 6.052666 2.209458 1.326369 12.226319 3.629876 22 C 2.320389 6.532723 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665130 4.163523 26 C 3.756209 7.885893 9.662012 4.843435 6.866423 27 C 2.839452 6.480804 8.552746 4.846318 5.620744 28 C 4.893071 8.728919 10.569968 3.518428 7.962156 29 C 4.227582 7.478549 9.562759 3.520844 6.912358 30 C 5.089811 8.553511 10.531297 2.596290 7.990028 31 C 6.487951 9.676602 11.657065 1.164055 9.307699 32 H 3.334850 5.009633 6.144995 10.967432 2.150477 33 H 2.938999 2.744145 4.173228 9.430007 2.165857 34 H 4.053186 3.318418 3.932469 11.099039 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195733 3.518522 38 H 3.792505 1.953236 4.091459 9.708048 1.947488 39 H 5.314216 3.612972 5.022449 11.577086 2.721304 40 H 7.601180 6.123008 5.855579 15.093994 4.741088 41 H 7.618239 5.377602 5.937117 14.051347 4.728106 42 H 6.404354 3.239096 2.153025 12.839011 4.034266 43 H 3.363297 7.400130 8.748584 7.766495 5.879981 44 H 7.109491 2.106055 2.153214 11.817475 5.001005 45 H 4.119138 8.311811 9.931428 5.643725 7.164730 46 H 2.457545 5.733718 7.892126 5.664618 4.833877 47 H 5.859465 9.680608 11.444060 3.498973 8.943352 48 H 4.855324 7.600308 9.746002 3.503353 7.231523 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925371 3.897483 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942179 2.548020 3.665785 6.171818 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211779 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195006 6.719167 8.380032 6.637844 4.749048 27 C 5.236290 5.802914 7.086069 5.412161 4.131907 28 C 7.387363 7.839148 9.482211 7.717017 5.997787 29 C 6.600961 7.066806 8.355921 6.687410 5.520417 30 C 7.570068 7.998898 9.479703 7.746397 6.328626 31 C 8.947102 9.318934 10.779567 9.056317 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416545 7.060867 42 H 5.131596 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241891 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347793 7.023936 45 H 6.384109 6.908430 8.652147 6.941506 4.881670 46 H 4.580855 5.195553 6.237603 4.655255 3.721045 47 H 8.327868 8.745799 10.467578 8.690543 6.895510 48 H 7.060714 7.487684 8.599280 7.017365 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351853 6.842028 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162705 9.209864 2.517859 10.531902 10.577112 27 C 8.139439 7.623179 2.489687 9.449126 9.000405 28 C 10.357497 10.204014 3.790169 11.720524 11.585678 29 C 9.460885 8.792226 3.771919 10.754306 10.160363 30 C 10.499834 10.025133 4.287570 11.830206 11.404829 31 C 11.846390 11.243929 5.719788 13.163003 12.614896 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771188 34 H 2.901523 4.137679 4.799441 4.180260 5.132821 35 H 4.584568 3.871473 4.123187 5.608477 5.025925 36 H 3.394624 3.027931 5.370847 4.179790 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601852 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115007 4.422410 5.399646 43 H 7.615022 8.389430 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629768 45 H 9.290116 9.603856 2.749799 10.659837 10.943772 46 H 7.375201 6.662167 2.676662 8.641609 8.029243 47 H 11.289978 11.234788 4.665171 12.660989 12.614672 48 H 9.795718 8.869723 4.638924 11.036205 10.206777 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810178 2.546036 9.846378 0.000000 25 C 2.096707 7.723607 5.706736 7.935636 0.000000 26 C 8.869783 3.039276 11.152461 1.406630 9.066963 27 C 7.939195 3.786040 9.804900 1.406236 7.704568 28 C 9.890549 4.425342 12.258174 2.431638 9.870544 29 C 9.062459 4.970899 11.041268 2.431521 8.630749 30 C 9.985165 5.236777 12.215964 2.813365 9.678437 31 C 11.202450 6.645392 13.488745 4.245599 10.742099 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641290 3.882538 34 H 2.657527 4.649740 5.123374 6.049641 4.151638 35 H 6.444825 4.885106 5.765891 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052224 4.632257 5.965436 5.385495 7.644229 38 H 3.708628 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478975 4.353509 40 H 5.083577 8.537884 2.164787 10.008923 6.386654 41 H 5.827473 9.486575 2.146062 9.897314 5.628632 42 H 1.080815 6.996302 5.200138 8.200781 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543650 6.309087 8.499837 1.081065 45 H 9.046984 2.742510 11.397289 2.166847 9.471790 46 H 7.322261 4.049254 8.899920 2.149077 6.980575 47 H 10.751673 5.085442 13.248752 3.414299 10.791607 48 H 9.367330 5.911782 11.191981 3.414225 8.704280 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738773 4.923489 6.830807 6.159468 7.019699 34 H 7.090818 6.488991 8.302536 7.793423 8.621027 35 H 6.266215 4.728276 7.210863 5.917283 7.068630 36 H 7.719550 6.400660 8.783006 7.644625 8.758056 37 H 6.542361 5.591653 7.647394 6.848284 7.788598 38 H 6.969439 5.263531 7.814859 6.333830 7.545069 39 H 8.871736 7.076371 9.758291 8.152942 9.445469 40 H 11.181258 10.267067 12.418959 11.599728 12.619128 41 H 11.281490 9.551372 12.218451 10.634653 11.931260 42 H 9.192345 8.493007 10.294546 9.673369 10.521177 43 H 2.930337 4.329840 4.269557 5.333115 5.316150 44 H 9.628308 8.117961 10.318353 8.919550 9.998990 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980527 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708769 4.050780 2.606307 3.473612 3.496212 39 H 10.595418 4.318951 4.553418 4.597001 3.563776 40 H 13.978766 4.505826 6.160822 4.659402 6.478491 41 H 13.079228 5.806010 6.626756 6.133300 5.586607 42 H 11.785403 4.949921 3.596219 2.559446 6.876952 43 H 6.654411 5.163444 4.723882 5.440619 5.937713 44 H 10.963275 7.016764 4.777948 5.204110 7.174548 45 H 4.590586 6.866892 5.949530 7.118409 6.728768 46 H 4.607328 5.585631 4.433123 5.980574 3.873853 47 H 2.679967 8.980216 7.720891 9.143773 8.229159 48 H 2.681645 8.063462 6.643578 8.310638 6.133747 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172474 4.719838 2.450007 0.000000 40 H 4.984411 6.176386 6.089272 4.956722 0.000000 41 H 4.539053 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536044 5.386553 4.713440 43 H 6.827084 5.587031 6.720664 8.402523 9.378251 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028005 6.750506 7.502141 9.377112 11.220062 46 H 5.572231 4.981732 4.349421 6.058816 9.512649 47 H 9.767834 8.559945 8.846249 10.815683 13.321228 48 H 7.891044 7.263101 6.410655 8.124068 11.940106 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718487 9.246876 2.268859 10.115447 0.000000 46 H 8.534096 7.940616 4.799767 7.370407 4.300816 47 H 13.268958 11.108371 4.719280 11.245655 2.455906 48 H 10.578107 10.068700 6.354234 8.872744 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865374101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 2 cycles NFock= 2 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 0.000000389 -0.000001175 -0.000000993 2 9 0.000000183 -0.000001209 -0.000000302 3 9 -0.000000047 0.000000022 -0.000000111 4 8 -0.000000142 0.000000582 0.000000217 5 7 -0.000000155 -0.000000454 0.000001050 6 7 0.000000094 0.000000036 -0.000000652 7 7 -0.000000352 -0.000000044 0.000001722 8 7 -0.000000430 -0.000000540 0.000002124 9 7 -0.000000218 0.000001617 0.000000060 10 6 -0.000000033 -0.000000081 0.000000082 11 6 0.000000159 -0.000000179 -0.000000681 12 6 -0.000000054 -0.000000554 0.000000527 13 6 -0.000000044 -0.000000071 -0.000000069 14 6 0.000000164 0.000000366 -0.000001176 15 6 0.000000010 -0.000000461 -0.000000570 16 6 0.000000187 -0.000000589 -0.000000204 17 6 -0.000000031 0.000000547 0.000000210 18 6 0.000000312 -0.000000292 -0.000000381 19 6 0.000000103 -0.000000611 -0.000000162 20 6 -0.000000061 0.000000596 0.000000064 21 6 -0.000000008 -0.000001163 0.000001591 22 6 0.000000201 -0.000000970 -0.000000816 23 6 0.000000048 0.000000010 -0.000000052 24 6 0.000000025 0.000000126 -0.000000533 25 6 -0.000000299 -0.000000122 0.000002022 26 6 0.000000094 -0.000000158 -0.000000544 27 6 -0.000000025 0.000000777 -0.000000235 28 6 0.000000052 0.000000227 -0.000000372 29 6 -0.000000178 0.000001147 -0.000000115 30 6 -0.000000105 0.000000899 -0.000000218 31 6 -0.000000030 0.000001331 -0.000000103 32 1 0.000000274 -0.000000647 -0.000000883 33 1 -0.000000070 -0.000000614 0.000000575 34 1 0.000000076 -0.000001125 0.000000343 35 1 0.000000098 0.000000836 -0.000001020 36 1 0.000000175 0.000000508 -0.000001200 37 1 0.000000286 0.000000255 -0.000001681 38 1 -0.000000183 0.000000564 0.000000695 39 1 -0.000000173 0.000000992 0.000000236 40 1 0.000000178 -0.000001057 -0.000000310 41 1 -0.000000169 0.000001052 0.000000177 42 1 -0.000000126 -0.000001448 0.000001446 43 1 0.000000302 -0.000001300 -0.000000890 44 1 -0.000000516 0.000000341 0.000002462 45 1 0.000000218 -0.000000644 -0.000000718 46 1 -0.000000082 0.000000969 -0.000000187 47 1 0.000000106 0.000000042 -0.000000479 48 1 -0.000000202 0.000001667 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000032 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 Trust test= 0.00D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00318 0.00479 0.00583 Eigenvalues --- 0.00688 0.00957 0.01232 0.01347 0.01461 Eigenvalues --- 0.01745 0.01825 0.01898 0.01996 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02124 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02172 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02377 Eigenvalues --- 0.02444 0.02504 0.02806 0.02969 0.03794 Eigenvalues --- 0.04750 0.04885 0.05197 0.05523 0.05597 Eigenvalues --- 0.05620 0.05808 0.05943 0.06441 0.07117 Eigenvalues --- 0.07955 0.08146 0.08272 0.09409 0.12445 Eigenvalues --- 0.14488 0.15008 0.15311 0.15979 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16023 0.16085 0.16112 0.16289 0.17301 Eigenvalues --- 0.18060 0.18665 0.19836 0.20574 0.21953 Eigenvalues --- 0.22396 0.22671 0.22958 0.23922 0.24040 Eigenvalues --- 0.24199 0.24386 0.24785 0.24989 0.25007 Eigenvalues --- 0.25224 0.25524 0.25764 0.25949 0.26455 Eigenvalues --- 0.26858 0.27619 0.28299 0.29176 0.30686 Eigenvalues --- 0.31470 0.31762 0.32700 0.34136 0.34428 Eigenvalues --- 0.34541 0.34651 0.34686 0.34823 0.35142 Eigenvalues --- 0.35232 0.35430 0.35463 0.35516 0.35537 Eigenvalues --- 0.35626 0.35678 0.35702 0.35938 0.36098 Eigenvalues --- 0.36112 0.40829 0.41139 0.41258 0.41886 Eigenvalues --- 0.42429 0.42723 0.43837 0.44232 0.45299 Eigenvalues --- 0.45585 0.46123 0.46494 0.46867 0.47149 Eigenvalues --- 0.47177 0.47969 0.48714 0.49391 0.50583 Eigenvalues --- 0.51485 0.53110 0.53517 0.54767 0.59330 Eigenvalues --- 0.62095 0.63511 1.25465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.36651142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02065408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 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 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.282030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754272 -1.797320 2.573564 2 9 0 -3.572539 -1.098426 1.758828 3 9 0 -7.054929 -1.117113 -1.393173 4 8 0 -0.881717 0.252795 -1.295752 5 7 0 -2.101981 2.062031 0.695742 6 7 0 1.546507 -1.029320 0.246032 7 7 0 -1.784169 2.764213 -0.427568 8 7 0 -3.431843 3.813249 0.716069 9 7 0 8.648445 1.035963 -1.643970 10 6 0 -1.568322 -0.225331 -0.156092 11 6 0 -0.895455 -1.586231 0.253970 12 6 0 -1.422377 0.808338 0.997003 13 6 0 -3.056920 -0.468011 -0.479525 14 6 0 -0.814776 -2.554197 -0.940810 15 6 0 0.474840 -1.414764 0.869812 16 6 0 -3.985582 -0.889116 0.476963 17 6 0 -3.549155 -0.279321 -1.777020 18 6 0 2.658876 -1.000634 1.069804 19 6 0 -5.327528 -1.114224 0.205051 20 6 0 -4.888532 -0.492193 -2.102421 21 6 0 -3.085885 2.704584 1.356719 22 6 0 2.416884 -1.384982 2.367388 23 6 0 -5.756569 -0.906203 -1.100430 24 6 0 3.952180 -0.572674 0.505850 25 6 0 -2.612485 3.799583 -0.367534 26 6 0 5.139495 -0.612897 1.259027 27 6 0 4.011837 -0.108687 -0.820293 28 6 0 6.346320 -0.200565 0.711991 29 6 0 5.214515 0.305522 -1.377652 30 6 0 6.393540 0.263671 -0.614557 31 6 0 7.637193 0.689625 -1.183054 32 1 0 -1.540540 -2.025554 1.019909 33 1 0 -0.360861 1.019656 1.141205 34 1 0 -1.843039 0.425624 1.926032 35 1 0 -0.159449 -2.148557 -1.712285 36 1 0 -1.805395 -2.721162 -1.370706 37 1 0 -0.415389 -3.517960 -0.613627 38 1 0 -1.053944 1.213277 -1.363788 39 1 0 -2.850317 0.035678 -2.542273 40 1 0 -6.007807 -1.438521 0.982793 41 1 0 -5.257999 -0.342863 -3.110320 42 1 0 -3.505695 2.338464 2.282936 43 1 0 3.105254 -1.444894 3.197196 44 1 0 -2.617587 4.566503 -1.129447 45 1 0 5.127162 -0.974660 2.281534 46 1 0 3.099491 -0.077247 -1.403602 47 1 0 7.255281 -0.237225 1.302367 48 1 0 5.248292 0.662888 -2.401109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457975 0.000000 3 F 8.785290 4.697074 0.000000 4 O 4.674509 4.289146 6.324135 0.000000 5 N 5.155481 3.644335 6.245176 2.954391 0.000000 6 N 2.575823 5.338348 8.756678 3.149157 4.803140 7 N 6.021467 4.785246 6.616495 2.806312 1.362311 8 N 7.242398 5.023116 6.471794 4.819481 2.199025 9 N 9.387920 12.864179 15.852274 9.568626 11.049829 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109554 6.393142 2.404962 3.867904 12 C 3.743368 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922448 4.124629 6.419451 2.830136 5.064065 15 C 1.768391 4.155923 7.868108 3.051338 4.331097 16 C 5.261824 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624871 2.762244 3.700108 18 C 2.554118 6.270155 10.021868 4.438776 5.673235 19 C 6.562376 2.344027 2.353347 4.887370 4.553408 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855050 6.157969 4.231457 1.348271 22 C 1.725343 6.027076 10.194549 5.194389 5.924224 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646422 11.182986 5.224341 6.605346 25 C 7.163131 5.425276 6.705307 4.054239 2.100062 26 C 4.728746 8.739855 12.489691 6.597826 7.740252 27 C 4.998148 8.071816 11.127373 4.929869 6.662518 28 C 6.106233 10.014279 13.596517 7.515391 8.746050 29 C 6.318846 9.435088 12.351655 6.097010 7.804831 30 C 6.798025 10.334941 13.541571 7.307087 8.782076 31 C 8.226279 11.726461 14.804287 8.530847 10.013235 32 H 2.780665 2.352570 6.087424 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479483 2.311246 6.368749 3.366586 2.063611 35 H 4.396221 4.980018 6.979495 2.541979 5.225042 36 H 4.791936 3.943356 5.489179 3.114999 5.218918 37 H 3.806166 4.631445 7.103186 3.860227 5.974558 38 H 5.275991 4.630121 6.437655 0.978171 2.461793 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955933 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944451 3.477265 6.168618 4.903292 2.136823 43 H 2.457689 6.839726 11.153844 6.242168 6.758038 44 H 8.098146 6.430045 7.215472 4.652846 3.141583 45 H 4.459172 8.716268 12.725059 7.100018 7.999796 46 H 4.927124 7.453841 10.207531 3.996321 6.003254 47 H 6.805362 10.871601 14.588429 8.555763 9.654684 48 H 7.141163 9.910316 12.472113 6.242356 8.097814 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960989 2.263451 0.000000 9 N 7.633808 10.644525 12.618100 0.000000 10 C 3.241953 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492290 5.983409 10.077902 1.572561 12 C 3.571445 2.446578 3.625791 10.413838 1.555442 13 C 4.693937 3.474172 4.460851 11.858897 1.542539 14 C 3.051148 5.430343 7.080865 10.145750 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538682 4.360185 4.740889 12.954649 2.585443 17 C 5.533626 3.768196 4.793577 12.269031 2.560083 18 C 1.384481 6.013056 7.771451 6.883839 4.469129 19 C 6.874681 5.291302 5.304220 14.260785 3.879714 20 C 6.871205 4.800665 5.348144 13.630670 3.857876 21 C 6.052663 2.209457 1.326369 12.226321 3.629876 22 C 2.320389 6.532721 7.997253 7.796430 4.857428 23 C 7.427182 5.450198 5.565720 14.545510 4.347042 24 C 2.462376 6.701626 8.590944 5.409652 5.570885 25 C 6.402499 1.327292 1.358576 11.665137 4.163523 26 C 3.756212 7.885848 9.661956 4.843435 6.866409 27 C 2.839448 6.480854 8.552798 4.846318 5.620760 28 C 4.893073 8.728881 10.569919 3.518428 7.962145 29 C 4.227580 7.478596 9.562809 3.520845 6.912372 30 C 5.089811 8.553514 10.531297 2.596290 7.990029 31 C 6.487951 9.676607 11.657068 1.164055 9.307701 32 H 3.334850 5.009632 6.144995 10.967431 2.150477 33 H 2.938995 2.744145 4.173227 9.430009 2.165857 34 H 4.053182 3.318418 3.932468 11.099039 2.198739 35 H 2.828071 5.331559 7.221397 9.366154 2.847008 36 H 4.087960 5.565905 7.049715 11.111860 2.785796 37 H 3.283501 6.432253 8.038265 10.195730 3.518522 38 H 3.792507 1.953237 4.091461 9.708053 1.947488 39 H 5.314219 3.612970 5.022449 11.577092 2.721304 40 H 7.601179 6.123007 5.855580 15.093995 4.741088 41 H 7.618243 5.377599 5.937117 14.051353 4.728106 42 H 6.404349 3.239096 2.153025 12.839011 4.034268 43 H 3.363297 7.400132 8.748582 7.766500 5.879982 44 H 7.109490 2.106055 2.153214 11.817484 5.001005 45 H 4.119144 8.311733 9.931330 5.643724 7.164707 46 H 2.457538 5.733818 7.892229 5.664618 4.833910 47 H 5.859468 9.680546 11.443981 3.498973 8.943334 48 H 4.855321 7.600390 9.746092 3.503353 7.231546 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097122 0.000000 15 C 1.512075 2.925370 3.897483 2.497953 0.000000 16 C 3.175622 3.117982 1.398075 3.851829 4.508436 17 C 3.588183 3.660791 1.400498 3.653921 4.948483 18 C 3.693478 4.464785 5.945959 4.303764 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848051 20 C 4.763838 4.828254 2.447280 4.711336 6.200892 21 C 4.942179 2.548020 3.665787 6.171820 5.466706 22 C 3.934289 4.629097 6.237650 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211783 6.555222 24 C 4.958862 5.570844 7.078800 5.361262 3.596315 25 C 5.686955 3.496551 4.292135 6.628041 6.184821 26 C 6.195010 6.719132 8.380022 6.637866 4.749051 27 C 5.236287 5.802946 7.086082 5.412139 4.131905 28 C 7.387365 7.839119 9.482203 7.717036 5.997789 29 C 6.600959 7.066834 8.355933 6.687389 5.520416 30 C 7.570069 7.998897 9.479704 7.746396 6.328626 31 C 8.947102 9.318935 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111243 33 H 2.804216 1.091910 3.479749 4.160920 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142482 35 H 2.173493 4.204575 3.569211 1.090492 2.758260 36 H 2.180741 4.267332 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423438 2.760537 3.798681 3.772631 39 H 3.777704 3.893904 2.133381 3.662727 4.980238 40 H 5.166154 5.106343 3.433366 5.649120 6.483675 41 H 5.647672 5.736493 3.432418 5.416549 7.060868 42 H 5.131597 2.887061 3.963444 6.447613 5.650512 43 H 4.968725 5.515192 7.241890 5.806917 3.512364 44 H 6.537256 4.480415 5.095266 7.347794 7.023937 45 H 6.384118 6.908370 8.652129 6.941547 4.881675 46 H 4.580849 5.195619 6.237629 4.655207 3.721042 47 H 8.327873 8.745754 10.467564 8.690571 6.895512 48 H 7.060709 7.487733 8.599300 7.017329 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671785 6.867630 0.000000 19 C 1.387598 2.790749 8.033887 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351854 6.842020 4.575434 5.043269 22 C 6.694114 7.347941 1.374776 8.045181 8.610770 23 C 2.371678 2.392369 8.691291 1.389831 1.388840 24 C 7.944120 7.846502 1.474392 9.300363 9.217795 25 C 4.958071 4.416046 7.272914 5.643121 5.158446 26 C 9.162693 9.209859 2.517860 10.531893 10.577108 27 C 8.139451 7.623191 2.489687 9.449136 9.000416 28 C 10.357487 10.204010 3.790170 11.720516 11.585675 29 C 9.460895 8.792238 3.771919 10.754315 10.160373 30 C 10.499834 10.025136 4.287570 11.830207 11.404833 31 C 11.846391 11.243933 5.719789 13.163004 12.614900 32 H 2.750366 3.860917 4.322967 3.979422 4.827960 33 H 4.150088 4.513159 3.633935 5.486129 5.771187 34 H 2.901523 4.137678 4.799435 4.180260 5.132821 35 H 4.584571 3.871477 4.123190 5.608481 5.025930 36 H 3.394626 3.027933 5.370849 4.179794 3.874202 37 H 4.565795 4.654327 4.315319 5.529674 5.601855 38 H 4.050052 2.936782 4.960726 5.112928 4.261252 39 H 3.355571 1.083148 6.668752 3.873839 2.150915 40 H 2.155714 3.873666 8.678174 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729491 4.830935 7.114998 4.422413 5.399649 43 H 7.615018 8.389431 2.218653 8.953998 9.638163 44 H 5.849422 4.976864 7.979397 6.433919 5.629766 45 H 9.290097 9.603845 2.749801 10.659822 10.943764 46 H 7.375223 6.662190 2.676662 8.641628 8.029262 47 H 11.289963 11.234779 4.665171 12.660976 12.614666 48 H 9.795736 8.869742 4.638924 11.036221 10.206793 21 22 23 24 25 21 C 0.000000 22 C 6.930113 0.000000 23 C 5.119367 8.891587 0.000000 24 C 7.810171 2.546037 9.846380 0.000000 25 C 2.096707 7.723605 5.706735 7.935633 0.000000 26 C 8.869730 3.039275 11.152456 1.406630 9.066911 27 C 7.939240 3.786043 9.804910 1.406236 7.704623 28 C 9.890504 4.425342 12.258170 2.431638 9.870500 29 C 9.062501 4.970902 11.041277 2.431521 8.630801 30 C 9.985164 5.236779 12.215966 2.813365 9.678439 31 C 11.202451 6.645394 13.488749 4.245599 10.742104 32 H 4.987559 4.229330 4.850123 5.704831 6.083280 33 H 3.211103 3.873200 6.152034 4.641284 3.882538 34 H 2.657526 4.649735 5.123373 6.049635 4.151638 35 H 6.444826 4.885107 5.765896 4.930419 6.573135 36 H 6.206225 5.795375 4.356478 6.425507 6.646643 37 H 7.052225 4.632259 5.965439 5.385499 7.644229 38 H 3.708630 5.720076 5.164904 5.634399 3.179709 39 H 4.730823 7.339377 3.378216 7.478979 4.353508 40 H 5.083578 8.537880 2.164787 10.008922 6.386653 41 H 5.827473 9.486576 2.146062 9.897318 5.628630 42 H 1.080815 6.996293 5.200140 8.200772 3.155580 43 H 7.676961 1.079826 9.863654 2.953201 8.538406 44 H 3.141188 8.543648 6.309085 8.499834 1.081065 45 H 9.046893 2.742507 11.397279 2.166848 9.471700 46 H 7.322352 4.049258 8.899937 2.149077 6.980682 47 H 10.751601 5.085441 13.248744 3.414299 10.791534 48 H 9.367406 5.911786 11.191996 3.414225 8.704372 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831957 6.155454 8.101108 7.537438 8.417937 33 H 5.738731 4.923528 6.830772 6.159500 7.019698 34 H 7.090783 6.489019 8.302507 7.793447 8.621024 35 H 6.266239 4.728250 7.210882 5.917260 7.068630 36 H 7.719571 6.400639 8.783024 7.644606 8.758056 37 H 6.542397 5.591618 7.647424 6.848253 7.788598 38 H 6.969416 5.263565 7.814840 6.333861 7.545073 39 H 8.871732 7.076385 9.758288 8.152955 9.445474 40 H 11.181248 10.267076 12.418951 11.599737 12.619129 41 H 11.281488 9.551383 12.218450 10.634664 11.931265 42 H 9.192292 8.493048 10.294500 9.673407 10.521173 43 H 2.930334 4.329846 4.269556 5.333121 5.316154 44 H 9.628256 8.118019 10.318308 8.919607 9.998994 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980526 2.630749 1.779235 0.000000 35 H 8.314024 3.063891 4.268553 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557649 1.775864 37 H 9.103411 2.482274 4.865427 4.903051 1.774210 38 H 8.708774 4.050780 2.606308 3.473612 3.496212 39 H 10.595423 4.318951 4.553418 4.597001 3.563780 40 H 13.978767 4.505826 6.160822 4.659402 6.478494 41 H 13.079233 5.806010 6.626755 6.133300 5.586612 42 H 11.785402 4.949921 3.596217 2.559445 6.876954 43 H 6.654415 5.163443 4.723882 5.440615 5.937713 44 H 10.963282 7.016764 4.777949 5.204109 7.174549 45 H 4.590585 6.866901 5.949458 7.118348 6.728810 46 H 4.607328 5.585624 4.433202 5.980631 3.873797 47 H 2.679967 8.980221 7.720839 9.143728 8.229189 48 H 2.681645 8.063456 6.643634 8.310681 6.133708 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005564 4.832712 0.000000 39 H 3.172475 4.719841 2.450005 0.000000 40 H 4.984415 6.176388 6.089272 4.956722 0.000000 41 H 4.539057 6.305996 4.811031 2.502579 4.303052 42 H 6.468379 7.227570 4.536046 5.386555 4.713444 43 H 6.827083 5.587030 6.720668 8.402525 9.378246 44 H 7.336751 8.394897 3.707292 4.751695 7.212174 45 H 8.028043 6.750571 7.502101 9.377104 11.220046 46 H 5.572188 4.981661 4.349490 6.058840 9.512667 47 H 9.767862 8.559991 8.846218 10.815676 13.321215 48 H 7.891010 7.263048 6.410706 8.124087 11.940121 41 42 43 44 45 41 H 0.000000 42 H 6.272742 0.000000 43 H 10.532959 7.671656 0.000000 44 H 5.915868 4.171001 9.359895 0.000000 45 H 11.718482 9.246784 2.268848 10.115356 0.000000 46 H 8.534112 7.940699 4.799774 7.370520 4.300817 47 H 13.268954 11.108299 4.719277 11.245580 2.455905 48 H 10.578121 10.068769 6.354242 8.872845 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864288574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2876 249. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000001279 -0.000000645 2 9 0.000000220 -0.000001224 -0.000000228 3 9 0.000000060 0.000000039 -0.000000096 4 8 -0.000000097 0.000000539 0.000000241 5 7 -0.000000229 -0.000000540 0.000001384 6 7 -0.000000013 -0.000000085 -0.000000343 7 7 -0.000000246 0.000000135 0.000001211 8 7 -0.000000169 -0.000000924 0.000002146 9 7 -0.000000311 0.000001591 0.000000112 10 6 0.000000064 -0.000000072 -0.000000008 11 6 0.000000206 -0.000000298 -0.000000734 12 6 0.000000030 -0.000000735 0.000000462 13 6 0.000000094 -0.000000029 0.000000130 14 6 0.000000167 0.000000460 -0.000001149 15 6 0.000000536 -0.000000179 -0.000001003 16 6 0.000000061 -0.000000624 -0.000000133 17 6 -0.000000200 0.000000566 -0.000000069 18 6 -0.000000024 -0.000000229 -0.000000918 19 6 -0.000000051 -0.000000595 -0.000000361 20 6 -0.000000134 0.000000562 0.000000113 21 6 -0.000000402 -0.000000762 0.000001607 22 6 0.000000262 -0.000000945 -0.000000767 23 6 0.000000069 -0.000000010 0.000000041 24 6 0.000000140 0.000000064 -0.000000383 25 6 -0.000000397 0.000000022 0.000002156 26 6 0.000000166 -0.000000101 -0.000000642 27 6 -0.000000138 0.000000753 -0.000000194 28 6 -0.000000033 0.000000214 -0.000000483 29 6 -0.000000066 0.000001204 -0.000000098 30 6 -0.000000062 0.000000857 -0.000000059 31 6 0.000000023 0.000001350 -0.000000162 32 1 0.000000192 -0.000000706 -0.000000828 33 1 0.000000008 -0.000000572 0.000000570 34 1 0.000000033 -0.000001156 0.000000419 35 1 0.000000084 0.000000828 -0.000000987 36 1 0.000000135 0.000000503 -0.000001218 37 1 0.000000290 0.000000260 -0.000001678 38 1 -0.000000197 0.000000590 0.000000760 39 1 -0.000000131 0.000000997 0.000000221 40 1 0.000000227 -0.000001043 -0.000000314 41 1 -0.000000139 0.000001047 0.000000207 42 1 -0.000000074 -0.000001475 0.000001377 43 1 0.000000375 -0.000001301 -0.000000776 44 1 -0.000000498 0.000000281 0.000002487 45 1 0.000000203 -0.000000695 -0.000000740 46 1 -0.000000099 0.000001001 -0.000000162 47 1 0.000000080 0.000000014 -0.000000522 48 1 -0.000000209 0.000001704 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000701 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 0.000000054 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -7.14D-11 DEPred=-1.28D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00242 0.00310 0.00477 0.00599 Eigenvalues --- 0.00678 0.00958 0.01242 0.01349 0.01460 Eigenvalues --- 0.01746 0.01833 0.01900 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02172 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02381 Eigenvalues --- 0.02444 0.02505 0.02814 0.02984 0.03793 Eigenvalues --- 0.04749 0.04879 0.05196 0.05523 0.05592 Eigenvalues --- 0.05620 0.05814 0.05941 0.06440 0.07121 Eigenvalues --- 0.07965 0.08143 0.08272 0.09412 0.12462 Eigenvalues --- 0.14489 0.15033 0.15317 0.15979 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16009 Eigenvalues --- 0.16020 0.16089 0.16113 0.16263 0.17302 Eigenvalues --- 0.18058 0.18690 0.19927 0.20784 0.21955 Eigenvalues --- 0.22398 0.22678 0.22959 0.23914 0.24049 Eigenvalues --- 0.24199 0.24389 0.24761 0.24965 0.25005 Eigenvalues --- 0.25227 0.25558 0.25766 0.25971 0.26453 Eigenvalues --- 0.26830 0.27615 0.28291 0.29117 0.30691 Eigenvalues --- 0.31456 0.31786 0.32787 0.34295 0.34427 Eigenvalues --- 0.34540 0.34649 0.34683 0.34835 0.35141 Eigenvalues --- 0.35231 0.35431 0.35461 0.35513 0.35539 Eigenvalues --- 0.35625 0.35688 0.35704 0.35934 0.36101 Eigenvalues --- 0.36118 0.40833 0.41088 0.41269 0.41909 Eigenvalues --- 0.42454 0.42708 0.43921 0.44145 0.45263 Eigenvalues --- 0.45582 0.46146 0.46493 0.46879 0.47157 Eigenvalues --- 0.47184 0.47940 0.48583 0.49424 0.50718 Eigenvalues --- 0.51498 0.53059 0.53474 0.54784 0.59374 Eigenvalues --- 0.62364 0.63542 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.26495699D-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: 0.41141 0.58859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 -0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 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0.00000 -3.13998 D97 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D101 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13696 D102 0.01101 0.00000 0.00001 0.00000 0.00001 0.01102 D103 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.13147 0.00000 0.00001 0.00000 0.00001 -3.13146 D105 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D106 -0.00188 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 -0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 -0.00000 0.00000 -0.00000 3.13336 D112 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D121 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.688841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797306 2.573573 2 9 0 -3.572541 -1.098421 1.758831 3 9 0 -7.054927 -1.117122 -1.393175 4 8 0 -0.881716 0.252791 -1.295750 5 7 0 -2.101983 2.062034 0.695735 6 7 0 1.546507 -1.029319 0.246036 7 7 0 -1.784169 2.764213 -0.427577 8 7 0 -3.431847 3.813250 0.716052 9 7 0 8.648444 1.035965 -1.643972 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586229 0.253978 12 6 0 -1.422380 0.808342 0.997002 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814776 -2.554200 -0.940798 15 6 0 0.474840 -1.414758 0.869818 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549153 -0.279328 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114226 0.205051 20 6 0 -4.888529 -0.492203 -2.102422 21 6 0 -3.085891 2.704589 1.356707 22 6 0 2.416885 -1.384971 2.367394 23 6 0 -5.756567 -0.906210 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367549 26 6 0 5.139505 -0.612943 1.259011 27 6 0 4.011829 -0.108643 -0.820277 28 6 0 6.346329 -0.200611 0.711975 29 6 0 5.214506 0.305566 -1.377637 30 6 0 6.393540 0.263672 -0.614558 31 6 0 7.637192 0.689627 -1.183055 32 1 0 -1.540539 -2.025550 1.019919 33 1 0 -0.360864 1.019662 1.141205 34 1 0 -1.843043 0.425632 1.926032 35 1 0 -0.159449 -2.148561 -1.712275 36 1 0 -1.805394 -2.721167 -1.370694 37 1 0 -0.415387 -3.517961 -0.613612 38 1 0 -1.053943 1.213274 -1.363788 39 1 0 -2.850314 0.035669 -2.542273 40 1 0 -6.007808 -1.438521 0.982794 41 1 0 -5.257994 -0.342877 -3.110323 42 1 0 -3.505703 2.338471 2.282923 43 1 0 3.105255 -1.444876 3.197202 44 1 0 -2.617586 4.566499 -1.129464 45 1 0 5.127179 -0.974746 2.281504 46 1 0 3.099476 -0.077170 -1.403574 47 1 0 7.255298 -0.237307 1.302337 48 1 0 5.248276 0.662968 -2.401082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021466 4.785247 6.616497 2.806311 1.362311 8 N 7.242399 5.023117 6.471794 4.819479 2.199025 9 N 9.387920 12.864180 15.852272 9.568624 11.049829 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743368 2.973100 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124628 6.419449 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304872 3.629560 3.624871 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163130 5.425277 6.705310 4.054238 2.100062 26 C 4.728746 8.739865 12.489694 6.597833 7.740280 27 C 4.998147 8.071810 11.127368 4.929857 6.662494 28 C 6.106233 10.014288 13.596519 7.515396 8.746074 29 C 6.318845 9.435083 12.351650 6.097000 7.804810 30 C 6.798025 10.334943 13.541569 7.307085 8.782078 31 C 8.226279 11.726462 14.804285 8.530845 10.013236 32 H 2.780666 2.352571 6.087425 3.314696 4.138678 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791937 3.943353 5.489176 3.115000 5.218918 37 H 3.806168 4.631445 7.103185 3.860227 5.974558 38 H 5.275989 4.630121 6.437657 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400560 5.207711 2.603271 4.774862 5.498188 42 H 5.944454 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242166 6.758039 44 H 8.098145 6.430047 7.215476 4.652845 3.141583 45 H 4.459172 8.716284 12.725064 7.100029 7.999843 46 H 4.927123 7.453829 10.207522 3.996297 6.003205 47 H 6.805362 10.871614 14.588433 8.555773 9.654721 48 H 7.141163 9.910307 12.472105 6.242340 8.097776 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644522 12.618100 0.000000 10 C 3.241954 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413839 1.555442 13 C 4.693936 3.474173 4.460851 11.858896 1.542539 14 C 3.051146 5.430343 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740890 12.954649 2.585443 17 C 5.533624 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013057 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304221 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630668 3.857876 21 C 6.052666 2.209457 1.326369 12.226323 3.629876 22 C 2.320389 6.532721 7.997256 7.796429 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665134 4.163523 26 C 3.756210 7.885874 9.661990 4.843435 6.866418 27 C 2.839450 6.480825 8.552769 4.846318 5.620751 28 C 4.893072 8.728904 10.569949 3.518428 7.962152 29 C 4.227581 7.478569 9.562781 3.520845 6.912365 30 C 5.089811 8.553513 10.531299 2.596290 7.990029 31 C 6.487951 9.676605 11.657069 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.938999 2.744145 4.173227 9.430011 2.165857 34 H 4.053186 3.318418 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049714 11.111861 2.785796 37 H 3.283499 6.432253 8.038265 10.195731 3.518522 38 H 3.792506 1.953236 4.091459 9.708050 1.947488 39 H 5.314218 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855581 15.093995 4.741088 41 H 7.618241 5.377601 5.937116 14.051349 4.728106 42 H 6.404354 3.239096 2.153025 12.839015 4.034267 43 H 3.363297 7.400130 8.748583 7.766497 5.879981 44 H 7.109491 2.106055 2.153214 11.817479 5.001005 45 H 4.119140 8.311778 9.931388 5.643725 7.164721 46 H 2.457542 5.733761 7.892171 5.664619 4.833892 47 H 5.859466 9.680582 11.444029 3.498973 8.943345 48 H 4.855323 7.600344 9.746042 3.503353 7.231533 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719154 8.380028 6.637853 4.749049 27 C 5.236288 5.802929 7.086075 5.412151 4.131906 28 C 7.387364 7.839137 9.482208 7.717024 5.997787 29 C 6.600960 7.066820 8.355926 6.687400 5.520417 30 C 7.570068 7.998900 9.479704 7.746396 6.328626 31 C 8.947103 9.318937 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447612 5.650515 43 H 4.968726 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023936 45 H 6.384113 6.908406 8.652140 6.941522 4.881672 46 H 4.580852 5.195582 6.237614 4.655234 3.721044 47 H 8.327870 8.745782 10.467573 8.690554 6.895511 48 H 7.060712 7.487707 8.599289 7.017349 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807638 4.351853 6.842026 4.575434 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300363 9.217794 25 C 4.958073 4.416047 7.272916 5.643123 5.158447 26 C 9.162700 9.209862 2.517859 10.531898 10.577110 27 C 8.139444 7.623184 2.489687 9.449131 9.000410 28 C 10.357494 10.204012 3.790169 11.720521 11.585677 29 C 9.460890 8.792231 3.771919 10.754310 10.160367 30 C 10.499834 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132820 35 H 4.584569 3.871475 4.123188 5.608478 5.025926 36 H 3.394624 3.027932 5.370848 4.179791 3.874200 37 H 4.565794 4.654326 4.315316 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115005 4.422411 5.399646 43 H 7.615021 8.389431 2.218653 8.954001 9.638163 44 H 5.849424 4.976866 7.979398 6.433922 5.629768 45 H 9.290108 9.603852 2.749799 10.659832 10.943768 46 H 7.375211 6.662177 2.676662 8.641617 8.029251 47 H 11.289973 11.234784 4.665171 12.660984 12.614669 48 H 9.795726 8.869731 4.638924 11.036212 10.206783 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723605 5.706737 7.935635 0.000000 26 C 8.869763 3.039275 11.152459 1.406630 9.066942 27 C 7.939216 3.786041 9.804904 1.406236 7.704591 28 C 9.890533 4.425342 12.258172 2.431638 9.870526 29 C 9.062479 4.970900 11.041272 2.431521 8.630772 30 C 9.985167 5.236778 12.215965 2.813365 9.678439 31 C 11.202453 6.645393 13.488747 4.245599 10.742102 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641290 3.882537 34 H 2.657526 4.649739 5.123373 6.049641 4.151638 35 H 6.444825 4.885107 5.765893 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730821 7.339376 3.378217 7.478976 4.353508 40 H 5.083578 8.537883 2.164787 10.008923 6.386655 41 H 5.827472 9.486576 2.146062 9.897315 5.628631 42 H 1.080815 6.996300 5.200138 8.200780 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543648 6.309088 8.499835 1.081065 45 H 9.046948 2.742508 11.397285 2.166847 9.471753 46 H 7.322301 4.049255 8.899927 2.149077 6.980620 47 H 10.751646 5.085441 13.248749 3.414299 10.791577 48 H 9.367365 5.911784 11.191987 3.414225 8.704320 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831955 6.155456 8.101106 7.537440 8.417937 33 H 5.738757 4.923508 6.830794 6.159484 7.019701 34 H 7.090806 6.489005 8.302526 7.793435 8.621028 35 H 6.266225 4.728264 7.210870 5.917273 7.068629 36 H 7.719558 6.400650 8.783013 7.644617 8.758055 37 H 6.542375 5.591637 7.647406 6.848269 7.788597 38 H 6.969428 5.263545 7.814851 6.333843 7.545071 39 H 8.871734 7.076376 9.758290 8.152947 9.445471 40 H 11.181254 10.267071 12.418956 11.599732 12.619129 41 H 11.281489 9.551376 12.218450 10.634657 11.931261 42 H 9.192326 8.493026 10.294530 9.673388 10.521178 43 H 2.930336 4.329843 4.269557 5.333117 5.316152 44 H 9.628286 8.117985 10.318334 8.919574 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335467 3.267974 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103411 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505826 6.160822 4.659402 6.478492 41 H 13.079230 5.806011 6.626755 6.133299 5.586609 42 H 11.785406 4.949922 3.596218 2.559446 6.876953 43 H 6.654413 5.163444 4.723881 5.440619 5.937713 44 H 10.963279 7.016765 4.777948 5.204109 7.174548 45 H 4.590585 6.866895 5.949501 7.118386 6.728785 46 H 4.607328 5.585628 4.433158 5.980600 3.873829 47 H 2.679968 8.980218 7.720871 9.143757 8.229171 48 H 2.681645 8.063460 6.643604 8.310659 6.133730 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386552 4.713442 43 H 6.827084 5.587031 6.720664 8.402523 9.378249 44 H 7.336752 8.394896 3.707291 4.751696 7.212177 45 H 8.028020 6.750532 7.502123 9.377109 11.220056 46 H 5.572213 4.981701 4.349450 6.058826 9.512657 47 H 9.767845 8.559963 8.846236 10.815680 13.321223 48 H 7.891029 7.263078 6.410676 8.124075 11.940112 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532959 7.671661 0.000000 44 H 5.915871 4.171001 9.359892 0.000000 45 H 11.718485 9.246840 2.268854 10.115408 0.000000 46 H 8.534102 7.940653 4.799770 7.370454 4.300816 47 H 13.268956 11.108344 4.719278 11.245623 2.455906 48 H 10.578112 10.068732 6.354237 8.872787 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864346547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2089 121. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001199 -0.000000913 2 9 0.000000195 -0.000001208 -0.000000295 3 9 -0.000000003 0.000000027 -0.000000097 4 8 -0.000000101 0.000000552 0.000000222 5 7 -0.000000192 -0.000000554 0.000001250 6 7 0.000000110 0.000000016 -0.000000576 7 7 -0.000000248 0.000000043 0.000001468 8 7 -0.000000293 -0.000000741 0.000002167 9 7 -0.000000160 0.000001633 0.000000033 10 6 -0.000000025 -0.000000077 0.000000011 11 6 0.000000171 -0.000000229 -0.000000709 12 6 -0.000000034 -0.000000650 0.000000526 13 6 -0.000000009 -0.000000042 -0.000000026 14 6 0.000000175 0.000000390 -0.000001182 15 6 0.000000131 -0.000000406 -0.000000645 16 6 0.000000131 -0.000000610 -0.000000150 17 6 -0.000000079 0.000000546 0.000000131 18 6 0.000000192 -0.000000291 -0.000000547 19 6 0.000000107 -0.000000606 -0.000000177 20 6 -0.000000066 0.000000589 0.000000086 21 6 -0.000000212 -0.000000903 0.000001550 22 6 0.000000269 -0.000000949 -0.000000796 23 6 0.000000017 0.000000010 -0.000000085 24 6 0.000000067 0.000000126 -0.000000505 25 6 -0.000000427 -0.000000038 0.000002113 26 6 0.000000064 -0.000000160 -0.000000539 27 6 -0.000000017 0.000000769 -0.000000222 28 6 0.000000072 0.000000248 -0.000000426 29 6 -0.000000114 0.000001156 -0.000000092 30 6 -0.000000053 0.000000930 -0.000000277 31 6 -0.000000239 0.000001263 -0.000000003 32 1 0.000000237 -0.000000658 -0.000000866 33 1 -0.000000014 -0.000000596 0.000000578 34 1 0.000000062 -0.000001135 0.000000374 35 1 0.000000088 0.000000829 -0.000001005 36 1 0.000000170 0.000000512 -0.000001194 37 1 0.000000283 0.000000269 -0.000001676 38 1 -0.000000201 0.000000583 0.000000710 39 1 -0.000000167 0.000000990 0.000000237 40 1 0.000000179 -0.000001055 -0.000000312 41 1 -0.000000161 0.000001050 0.000000187 42 1 -0.000000079 -0.000001462 0.000001393 43 1 0.000000299 -0.000001298 -0.000000872 44 1 -0.000000496 0.000000309 0.000002465 45 1 0.000000223 -0.000000654 -0.000000742 46 1 -0.000000074 0.000000983 -0.000000171 47 1 0.000000106 0.000000028 -0.000000483 48 1 -0.000000210 0.000001672 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 3.18D-11 DEPred=-1.69D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00322 0.00479 0.00582 Eigenvalues --- 0.00690 0.00956 0.01234 0.01348 0.01461 Eigenvalues --- 0.01745 0.01831 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02172 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02377 Eigenvalues --- 0.02444 0.02506 0.02807 0.02973 0.03794 Eigenvalues --- 0.04752 0.04882 0.05196 0.05524 0.05595 Eigenvalues --- 0.05619 0.05808 0.05937 0.06441 0.07117 Eigenvalues --- 0.07964 0.08146 0.08266 0.09410 0.12456 Eigenvalues --- 0.14472 0.15038 0.15314 0.15980 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16019 0.16086 0.16111 0.16288 0.17300 Eigenvalues --- 0.18064 0.18689 0.19878 0.20616 0.21952 Eigenvalues --- 0.22394 0.22669 0.22963 0.23925 0.24050 Eigenvalues --- 0.24201 0.24385 0.24780 0.24987 0.25005 Eigenvalues --- 0.25228 0.25536 0.25764 0.25948 0.26462 Eigenvalues --- 0.26868 0.27629 0.28303 0.29168 0.30695 Eigenvalues --- 0.31480 0.31764 0.32697 0.34215 0.34427 Eigenvalues --- 0.34540 0.34651 0.34685 0.34827 0.35144 Eigenvalues --- 0.35233 0.35430 0.35467 0.35515 0.35539 Eigenvalues --- 0.35627 0.35680 0.35704 0.35934 0.36100 Eigenvalues --- 0.36112 0.40796 0.41125 0.41266 0.41893 Eigenvalues --- 0.42415 0.42709 0.43869 0.44235 0.45314 Eigenvalues --- 0.45587 0.46134 0.46511 0.46885 0.47156 Eigenvalues --- 0.47184 0.47952 0.48748 0.49396 0.50684 Eigenvalues --- 0.51480 0.53106 0.53502 0.54779 0.59345 Eigenvalues --- 0.62206 0.63476 1.25468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.70583936D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91816747D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65815 -0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 -0.00000 0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 -0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 0.00000 0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 -0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09042 A78 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A79 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D2 3.11544 0.00000 0.00000 0.00000 0.00000 3.11544 D3 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D4 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13420 D5 -2.78673 0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 -0.00000 0.00000 -0.00000 -0.00000 -0.70915 D7 1.41679 -0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 0.00000 0.00000 0.00000 0.00000 3.11943 D9 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D10 -0.99455 -0.00000 0.00000 0.00000 0.00000 -0.99455 D11 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0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.697337D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797309 2.573569 2 9 0 -3.572540 -1.098424 1.758830 3 9 0 -7.054928 -1.117119 -1.393174 4 8 0 -0.881717 0.252794 -1.295751 5 7 0 -2.101984 2.062032 0.695739 6 7 0 1.546508 -1.029319 0.246034 7 7 0 -1.784170 2.764214 -0.427572 8 7 0 -3.431847 3.813249 0.716061 9 7 0 8.648446 1.035960 -1.643971 10 6 0 -1.568322 -0.225331 -0.156091 11 6 0 -0.895455 -1.586230 0.253973 12 6 0 -1.422379 0.808341 0.997002 13 6 0 -3.056920 -0.468012 -0.479525 14 6 0 -0.814775 -2.554197 -0.940804 15 6 0 0.474840 -1.414760 0.869815 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549154 -0.279325 -1.777021 18 6 0 2.658877 -1.000631 1.069805 19 6 0 -5.327528 -1.114226 0.205050 20 6 0 -4.888531 -0.492198 -2.102422 21 6 0 -3.085890 2.704586 1.356713 22 6 0 2.416884 -1.384973 2.367392 23 6 0 -5.756568 -0.906208 -1.100431 24 6 0 3.952181 -0.572674 0.505850 25 6 0 -2.612488 3.799583 -0.367541 26 6 0 5.139500 -0.612922 1.259018 27 6 0 4.011834 -0.108664 -0.820285 28 6 0 6.346326 -0.200591 0.711983 29 6 0 5.214511 0.305544 -1.377644 30 6 0 6.393541 0.263670 -0.614558 31 6 0 7.637194 0.689623 -1.183055 32 1 0 -1.540539 -2.025551 1.019914 33 1 0 -0.360863 1.019660 1.141205 34 1 0 -1.843042 0.425628 1.926032 35 1 0 -0.159448 -2.148557 -1.712280 36 1 0 -1.805394 -2.721164 -1.370700 37 1 0 -0.415387 -3.517960 -0.613620 38 1 0 -1.053944 1.213277 -1.363788 39 1 0 -2.850316 0.035674 -2.542273 40 1 0 -6.007807 -1.438522 0.982794 41 1 0 -5.257997 -0.342871 -3.110321 42 1 0 -3.505701 2.338467 2.282929 43 1 0 3.105254 -1.444880 3.197200 44 1 0 -2.617589 4.566501 -1.129455 45 1 0 5.127171 -0.974706 2.281518 46 1 0 3.099484 -0.077206 -1.403587 47 1 0 7.255291 -0.237271 1.302351 48 1 0 5.248285 0.662929 -2.401095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457976 0.000000 3 F 8.785290 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155479 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338349 8.756678 3.149157 4.803143 7 N 6.021465 4.785247 6.616496 2.806311 1.362311 8 N 7.242396 5.023116 6.471794 4.819480 2.199025 9 N 9.387920 12.864180 15.852274 9.568626 11.049833 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743366 2.973099 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419450 2.830136 5.064065 15 C 1.768391 4.155923 7.868108 3.051337 4.331098 16 C 5.261824 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624871 2.762244 3.700108 18 C 2.554118 6.270157 10.021868 4.438776 5.673238 19 C 6.562376 2.344027 2.353347 4.887370 4.553409 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855050 6.157968 4.231457 1.348271 22 C 1.725343 6.027077 10.194549 5.194388 5.924225 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646424 11.182986 5.224341 6.605350 25 C 7.163129 5.425277 6.705308 4.054239 2.100062 26 C 4.728746 8.739861 12.489693 6.597831 7.740269 27 C 4.998147 8.071813 11.127371 4.929864 6.662508 28 C 6.106233 10.014284 13.596518 7.515395 8.746066 29 C 6.318846 9.435086 12.351654 6.097006 7.804823 30 C 6.798025 10.334942 13.541571 7.307087 8.782080 31 C 8.226279 11.726462 14.804287 8.530847 10.013239 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479482 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980018 6.979494 2.541979 5.225042 36 H 4.791937 3.943355 5.489178 3.115000 5.218918 37 H 3.806169 4.631445 7.103185 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508672 2.340158 3.892409 40 H 6.955934 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944450 3.477264 6.168616 4.903292 2.136823 43 H 2.457689 6.839727 11.153845 6.242167 6.758037 44 H 8.098144 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716277 12.725061 7.100025 7.999822 46 H 4.927123 7.453836 10.207527 3.996310 6.003231 47 H 6.805362 10.871608 14.588432 8.555770 9.654707 48 H 7.141163 9.910312 12.472110 6.242349 8.097797 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644528 12.618104 0.000000 10 C 3.241954 3.009596 4.532494 10.401298 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413841 1.555442 13 C 4.693937 3.474172 4.460851 11.858898 1.542539 14 C 3.051147 5.430344 7.080865 10.145749 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954650 2.585443 17 C 5.533626 3.768197 4.793577 12.269031 2.560083 18 C 1.384481 6.013058 7.771454 6.883838 4.469130 19 C 6.874682 5.291303 5.304220 14.260786 3.879714 20 C 6.871205 4.800666 5.348144 13.630670 3.857876 21 C 6.052666 2.209458 1.326369 12.226326 3.629876 22 C 2.320389 6.532721 7.997254 7.796429 4.857428 23 C 7.427182 5.450199 5.565720 14.545510 4.347042 24 C 2.462376 6.701629 8.590948 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665141 4.163523 26 C 3.756211 7.885864 9.661977 4.843435 6.866414 27 C 2.839450 6.480842 8.552785 4.846318 5.620757 28 C 4.893072 8.728896 10.569938 3.518428 7.962149 29 C 4.227581 7.478585 9.562798 3.520844 6.912369 30 C 5.089811 8.553517 10.531302 2.596290 7.990030 31 C 6.487951 9.676610 11.657073 1.164055 9.307702 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938999 2.744145 4.173227 9.430012 2.165857 34 H 4.053185 3.318418 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221397 9.366153 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283499 6.432253 8.038265 10.195728 3.518522 38 H 3.792507 1.953237 4.091460 9.708054 1.947488 39 H 5.314219 3.612970 5.022449 11.577092 2.721304 40 H 7.601180 6.123008 5.855580 15.093996 4.741088 41 H 7.618242 5.377600 5.937116 14.051352 4.728106 42 H 6.404353 3.239096 2.153025 12.839017 4.034267 43 H 3.363297 7.400130 8.748581 7.766498 5.879981 44 H 7.109492 2.106055 2.153214 11.817487 5.001005 45 H 4.119142 8.311759 9.931363 5.643724 7.164715 46 H 2.457540 5.733790 7.892201 5.664618 4.833902 47 H 5.859467 9.680568 11.444010 3.498973 8.943341 48 H 4.855322 7.600370 9.746069 3.503353 7.231541 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464788 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171819 5.466706 22 C 3.934289 4.629097 6.237650 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555222 24 C 4.958862 5.570847 7.078801 5.361261 3.596315 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719145 8.380026 6.637859 4.749050 27 C 5.236288 5.802939 7.086079 5.412145 4.131906 28 C 7.387364 7.839130 9.482206 7.717029 5.997788 29 C 6.600960 7.066829 8.355931 6.687394 5.520416 30 C 7.570069 7.998901 9.479705 7.746395 6.328626 31 C 8.947102 9.318938 10.779570 9.056314 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160920 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980238 40 H 5.166154 5.106343 3.433366 5.649119 6.483675 41 H 5.647671 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968726 5.515192 7.241889 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384115 6.908390 8.652135 6.941533 4.881673 46 H 4.580851 5.195601 6.237622 4.655221 3.721043 47 H 8.327871 8.745771 10.467569 8.690562 6.895511 48 H 7.060711 7.487721 8.599296 7.017339 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842024 4.575434 5.043269 22 C 6.694115 7.347941 1.374776 8.045181 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846502 1.474391 9.300363 9.217795 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162697 9.209861 2.517859 10.531896 10.577110 27 C 8.139448 7.623189 2.489687 9.449134 9.000414 28 C 10.357491 10.204012 3.790170 11.720519 11.585677 29 C 9.460893 8.792236 3.771919 10.754313 10.160371 30 C 10.499835 10.025136 4.287570 11.830208 11.404833 31 C 11.846392 11.243933 5.719788 13.163005 12.614900 32 H 2.750367 3.860918 4.322966 3.979422 4.827960 33 H 4.150088 4.513159 3.633938 5.486129 5.771187 34 H 2.901522 4.137678 4.799438 4.180260 5.132820 35 H 4.584570 3.871476 4.123189 5.608479 5.025928 36 H 3.394625 3.027932 5.370848 4.179792 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729489 4.830933 7.115002 4.422411 5.399647 43 H 7.615019 8.389430 2.218653 8.953999 9.638163 44 H 5.849423 4.976865 7.979399 6.433921 5.629767 45 H 9.290103 9.603849 2.749800 10.659827 10.943766 46 H 7.375217 6.662184 2.676662 8.641623 8.029257 47 H 11.289969 11.234782 4.665171 12.660981 12.614669 48 H 9.795732 8.869738 4.638924 11.036217 10.206789 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810176 2.546037 9.846380 0.000000 25 C 2.096707 7.723604 5.706736 7.935637 0.000000 26 C 8.869749 3.039275 11.152458 1.406630 9.066930 27 C 7.939230 3.786042 9.804908 1.406236 7.704609 28 C 9.890522 4.425342 12.258172 2.431638 9.870517 29 C 9.062492 4.970901 11.041275 2.431521 8.630789 30 C 9.985169 5.236778 12.215967 2.813365 9.678443 31 C 11.202456 6.645393 13.488749 4.245599 10.742108 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873200 6.152034 4.641289 3.882537 34 H 2.657526 4.649736 5.123373 6.049639 4.151638 35 H 6.444826 4.885107 5.765894 4.930417 6.573135 36 H 6.206224 5.795375 4.356476 6.425506 6.646643 37 H 7.052225 4.632259 5.965438 5.385497 7.644229 38 H 3.708629 5.720075 5.164905 5.634400 3.179708 39 H 4.730822 7.339376 3.378217 7.478978 4.353508 40 H 5.083578 8.537881 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897317 5.628631 42 H 1.080815 6.996296 5.200139 8.200778 3.155580 43 H 7.676961 1.079826 9.863655 2.953201 8.538404 44 H 3.141188 8.543647 6.309087 8.499837 1.081065 45 H 9.046924 2.742508 11.397282 2.166847 9.471730 46 H 7.322327 4.049256 8.899933 2.149077 6.980652 47 H 10.751628 5.085441 13.248747 3.414299 10.791561 48 H 9.367388 5.911785 11.191993 3.414225 8.704349 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831956 6.155455 8.101107 7.537439 8.417937 33 H 5.738746 4.923519 6.830786 6.159494 7.019702 34 H 7.090796 6.489013 8.302518 7.793442 8.621028 35 H 6.266231 4.728257 7.210875 5.917266 7.068629 36 H 7.719563 6.400644 8.783017 7.644611 8.758055 37 H 6.542384 5.591627 7.647413 6.848260 7.788596 38 H 6.969424 5.263556 7.814847 6.333854 7.545074 39 H 8.871734 7.076381 9.758290 8.152952 9.445474 40 H 11.181251 10.267074 12.418954 11.599735 12.619130 41 H 11.281489 9.551381 12.218451 10.634662 11.931264 42 H 9.192312 8.493039 10.294519 9.673400 10.521179 43 H 2.930335 4.329844 4.269556 5.333118 5.316153 44 H 9.628275 8.118005 10.318325 8.919594 9.998998 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335468 3.267975 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103409 2.482274 4.865427 4.903052 1.774210 38 H 8.708774 4.050780 2.606307 3.473612 3.496212 39 H 10.595423 4.318951 4.553418 4.597000 3.563779 40 H 13.978768 4.505826 6.160822 4.659402 6.478493 41 H 13.079233 5.806010 6.626755 6.133299 5.586611 42 H 11.785407 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723880 5.440616 5.937714 44 H 10.963286 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866897 5.949482 7.118369 6.728796 46 H 4.607328 5.585626 4.433180 5.980616 3.873813 47 H 2.679967 8.980219 7.720858 9.143745 8.229178 48 H 2.681645 8.063458 6.643620 8.310671 6.133718 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984414 6.176387 6.089273 4.956722 0.000000 41 H 4.539056 6.305995 4.811033 2.502579 4.303052 42 H 6.468378 7.227570 4.536045 5.386554 4.713442 43 H 6.827084 5.587032 6.720665 8.402524 9.378247 44 H 7.336752 8.394897 3.707292 4.751696 7.212176 45 H 8.028031 6.750549 7.502114 9.377107 11.220051 46 H 5.572201 4.981682 4.349471 6.058834 9.512662 47 H 9.767852 8.559975 8.846229 10.815680 13.321219 48 H 7.891019 7.263062 6.410693 8.124083 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532959 7.671657 0.000000 44 H 5.915870 4.171001 9.359893 0.000000 45 H 11.718484 9.246815 2.268851 10.115386 0.000000 46 H 8.534108 7.940676 4.799772 7.370488 4.300816 47 H 13.268956 11.108325 4.719278 11.245607 2.455906 48 H 10.578118 10.068752 6.354239 8.872819 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863902386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001239 -0.000000802 2 9 0.000000200 -0.000001214 -0.000000271 3 9 0.000000040 0.000000034 -0.000000092 4 8 -0.000000092 0.000000549 0.000000232 5 7 -0.000000153 -0.000000579 0.000001260 6 7 0.000000074 -0.000000016 -0.000000483 7 7 -0.000000292 0.000000085 0.000001439 8 7 -0.000000279 -0.000000728 0.000002135 9 7 -0.000000191 0.000001625 0.000000053 10 6 0.000000017 -0.000000056 0.000000025 11 6 0.000000171 -0.000000253 -0.000000699 12 6 -0.000000002 -0.000000659 0.000000519 13 6 0.000000046 -0.000000046 0.000000037 14 6 0.000000178 0.000000421 -0.000001169 15 6 0.000000300 -0.000000317 -0.000000786 16 6 0.000000062 -0.000000624 -0.000000149 17 6 -0.000000126 0.000000552 0.000000051 18 6 0.000000056 -0.000000272 -0.000000756 19 6 0.000000072 -0.000000598 -0.000000245 20 6 -0.000000111 0.000000574 0.000000103 21 6 -0.000000253 -0.000000902 0.000001563 22 6 0.000000273 -0.000000946 -0.000000768 23 6 0.000000027 0.000000001 -0.000000039 24 6 0.000000086 0.000000100 -0.000000445 25 6 -0.000000389 -0.000000047 0.000002104 26 6 0.000000191 -0.000000131 -0.000000580 27 6 -0.000000057 0.000000790 -0.000000257 28 6 0.000000051 0.000000259 -0.000000536 29 6 -0.000000016 0.000001184 -0.000000056 30 6 -0.000000021 0.000000899 -0.000000171 31 6 -0.000000288 0.000001248 0.000000003 32 1 0.000000227 -0.000000670 -0.000000859 33 1 -0.000000032 -0.000000598 0.000000573 34 1 0.000000060 -0.000001134 0.000000380 35 1 0.000000088 0.000000827 -0.000001005 36 1 0.000000157 0.000000508 -0.000001202 37 1 0.000000286 0.000000263 -0.000001676 38 1 -0.000000205 0.000000575 0.000000720 39 1 -0.000000149 0.000000995 0.000000228 40 1 0.000000197 -0.000001049 -0.000000318 41 1 -0.000000151 0.000001049 0.000000191 42 1 -0.000000090 -0.000001477 0.000001416 43 1 0.000000338 -0.000001302 -0.000000814 44 1 -0.000000499 0.000000304 0.000002473 45 1 0.000000211 -0.000000681 -0.000000736 46 1 -0.000000092 0.000000996 -0.000000163 47 1 0.000000056 0.000000009 -0.000000512 48 1 -0.000000227 0.000001688 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 Trust test= 0.00D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00310 0.00478 0.00601 Eigenvalues --- 0.00679 0.00957 0.01239 0.01349 0.01460 Eigenvalues --- 0.01746 0.01833 0.01900 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02172 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02380 Eigenvalues --- 0.02444 0.02506 0.02813 0.02983 0.03793 Eigenvalues --- 0.04751 0.04884 0.05196 0.05523 0.05594 Eigenvalues --- 0.05619 0.05815 0.05954 0.06439 0.07120 Eigenvalues --- 0.07974 0.08143 0.08267 0.09416 0.12468 Eigenvalues --- 0.14481 0.15070 0.15324 0.15979 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16020 0.16088 0.16109 0.16275 0.17299 Eigenvalues --- 0.18061 0.18712 0.19936 0.20779 0.21955 Eigenvalues --- 0.22396 0.22679 0.22968 0.23923 0.24050 Eigenvalues --- 0.24200 0.24388 0.24783 0.24975 0.25005 Eigenvalues --- 0.25230 0.25555 0.25764 0.25976 0.26453 Eigenvalues --- 0.26859 0.27614 0.28297 0.29151 0.30699 Eigenvalues --- 0.31480 0.31788 0.32807 0.34283 0.34427 Eigenvalues --- 0.34540 0.34652 0.34683 0.34835 0.35143 Eigenvalues --- 0.35231 0.35429 0.35462 0.35519 0.35542 Eigenvalues --- 0.35626 0.35686 0.35705 0.35938 0.36106 Eigenvalues --- 0.36123 0.40739 0.41101 0.41248 0.41892 Eigenvalues --- 0.42412 0.42694 0.43915 0.44159 0.45295 Eigenvalues --- 0.45582 0.46151 0.46541 0.46904 0.47157 Eigenvalues --- 0.47199 0.47943 0.48658 0.49407 0.50717 Eigenvalues --- 0.51489 0.53069 0.53491 0.54787 0.59380 Eigenvalues --- 0.62320 0.63523 1.25464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.32951843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97885774D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 -0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 -0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.415922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754275 -1.797285 2.573586 2 9 0 -3.572545 -1.098410 1.758834 3 9 0 -7.054921 -1.117137 -1.393182 4 8 0 -0.881713 0.252789 -1.295747 5 7 0 -2.101987 2.062037 0.695728 6 7 0 1.546508 -1.029318 0.246041 7 7 0 -1.784173 2.764212 -0.427587 8 7 0 -3.431855 3.813251 0.716034 9 7 0 8.648442 1.035964 -1.643975 10 6 0 -1.568322 -0.225330 -0.156086 11 6 0 -0.895454 -1.586226 0.253988 12 6 0 -1.422382 0.808349 0.997001 13 6 0 -3.056918 -0.468015 -0.479523 14 6 0 -0.814774 -2.554202 -0.940782 15 6 0 0.474841 -1.414751 0.869828 16 6 0 -3.985583 -0.889113 0.476965 17 6 0 -3.549148 -0.279339 -1.777023 18 6 0 2.658878 -1.000626 1.069811 19 6 0 -5.327527 -1.114227 0.205049 20 6 0 -4.888523 -0.492218 -2.102427 21 6 0 -3.085898 2.704593 1.356694 22 6 0 2.416887 -1.384954 2.367402 23 6 0 -5.756563 -0.906220 -1.100436 24 6 0 3.952182 -0.572675 0.505851 25 6 0 -2.612492 3.799580 -0.367565 26 6 0 5.139517 -0.613005 1.258989 27 6 0 4.011817 -0.108586 -0.820257 28 6 0 6.346342 -0.200673 0.711952 29 6 0 5.214494 0.305624 -1.377617 30 6 0 6.393540 0.263670 -0.614560 31 6 0 7.637191 0.689625 -1.183058 32 1 0 -1.540539 -2.025542 1.019931 33 1 0 -0.360867 1.019671 1.141204 34 1 0 -1.843045 0.425641 1.926032 35 1 0 -0.159448 -2.148568 -1.712262 36 1 0 -1.805393 -2.721173 -1.370677 37 1 0 -0.415385 -3.517962 -0.613591 38 1 0 -1.053943 1.213270 -1.363791 39 1 0 -2.850308 0.035654 -2.542275 40 1 0 -6.007809 -1.438518 0.982791 41 1 0 -5.257985 -0.342899 -3.110330 42 1 0 -3.505711 2.338477 2.282911 43 1 0 3.105256 -1.444846 3.197211 44 1 0 -2.617593 4.566494 -1.129483 45 1 0 5.127201 -0.974860 2.281464 46 1 0 3.099456 -0.077068 -1.403537 47 1 0 7.255320 -0.237417 1.302297 48 1 0 5.248255 0.663072 -2.401047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457983 0.000000 3 F 8.785294 4.697074 0.000000 4 O 4.674505 4.289147 6.324136 0.000000 5 N 5.155478 3.644332 6.245178 2.954390 0.000000 6 N 2.575824 5.338353 8.756675 3.149153 4.803146 7 N 6.021462 4.785244 6.616497 2.806311 1.362311 8 N 7.242396 5.023110 6.471795 4.819479 2.199025 9 N 9.387918 12.864182 15.852267 9.568620 11.049832 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109556 6.393141 2.404962 3.867904 12 C 3.743365 2.973099 6.414512 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922451 4.124628 6.419444 2.830138 5.064065 15 C 1.768391 4.155927 7.868107 3.051334 4.331098 16 C 5.261829 1.362936 3.601428 3.752394 3.507859 17 C 6.304871 3.629560 3.624870 2.762245 3.700110 18 C 2.554118 6.270163 10.021866 4.438772 5.673243 19 C 6.562381 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154551 4.703049 21 C 6.041081 3.855045 6.157969 4.231456 1.348271 22 C 1.725343 6.027085 10.194551 5.194383 5.924227 23 C 7.528840 3.603096 1.347561 5.014540 5.039115 24 C 4.000226 7.646429 11.182983 5.224336 6.605356 25 C 7.163127 5.425272 6.705309 4.054239 2.100062 26 C 4.728746 8.739879 12.489696 6.597840 7.740317 27 C 4.998146 8.071804 11.127359 4.929840 6.662464 28 C 6.106232 10.014300 13.596520 7.515402 8.746107 29 C 6.318844 9.435077 12.351641 6.096985 7.804784 30 C 6.798023 10.334946 13.541565 7.307081 8.782082 31 C 8.226277 11.726464 14.804280 8.530841 10.013239 32 H 2.780668 2.352572 6.087424 3.314696 4.138676 33 H 3.351193 3.896486 7.469901 2.607320 2.077614 34 H 3.479482 2.311245 6.368752 3.366586 2.063611 35 H 4.396223 4.980016 6.979485 2.541980 5.225042 36 H 4.791938 3.943352 5.489170 3.115004 5.218917 37 H 3.806170 4.631446 7.103180 3.860228 5.974557 38 H 5.275986 4.630120 6.437655 0.978171 2.461792 39 H 6.521097 4.506358 4.508671 2.340159 3.892413 40 H 6.955941 2.578455 2.616292 5.859106 5.252784 41 H 8.400559 5.207711 2.603271 4.774863 5.498192 42 H 5.944451 3.477257 6.168616 4.903291 2.136822 43 H 2.457690 6.839735 11.153848 6.242160 6.758035 44 H 8.098141 6.430042 7.215475 4.652846 3.141583 45 H 4.459171 8.716306 12.725069 7.100043 7.999905 46 H 4.927122 7.453812 10.207508 3.996264 6.003141 47 H 6.805362 10.871632 14.588438 8.555784 9.654772 48 H 7.141161 9.910294 12.472092 6.242317 8.097727 6 7 8 9 10 6 N 0.000000 7 N 5.092944 0.000000 8 N 6.960996 2.263451 0.000000 9 N 7.633808 10.644525 12.618104 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504673 4.492291 5.983408 10.077902 1.572561 12 C 3.571452 2.446578 3.625791 10.413840 1.555442 13 C 4.693936 3.474172 4.460849 11.858894 1.542539 14 C 3.051143 5.430344 7.080863 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577156 16 C 5.538683 4.360184 4.740885 12.954648 2.585443 17 C 5.533621 3.768199 4.793578 12.269023 2.560083 18 C 1.384480 6.013061 7.771461 6.883837 4.469130 19 C 6.874682 5.291302 5.304217 14.260783 3.879714 20 C 6.871200 4.800668 5.348146 13.630662 3.857876 21 C 6.052671 2.209458 1.326369 12.226328 3.629875 22 C 2.320389 6.532721 7.997258 7.796427 4.857428 23 C 7.427180 5.450200 5.565720 14.545504 4.347042 24 C 2.462376 6.701634 8.590957 5.409651 5.570886 25 C 6.402504 1.327292 1.358576 11.665138 4.163522 26 C 3.756208 7.885913 9.662038 4.843434 6.866428 27 C 2.839453 6.480792 8.552734 4.846318 5.620739 28 C 4.893070 8.728938 10.569993 3.518427 7.962160 29 C 4.227583 7.478539 9.562750 3.520844 6.912354 30 C 5.089811 8.553517 10.531305 2.596289 7.990029 31 C 6.487951 9.676608 11.657074 1.164055 9.307700 32 H 3.334850 5.009632 6.144992 10.967432 2.150477 33 H 2.939004 2.744145 4.173228 9.430013 2.165857 34 H 4.053190 3.318419 3.932469 11.099043 2.198739 35 H 2.828066 5.331559 7.221395 9.366154 2.847007 36 H 4.087957 5.565907 7.049712 11.111861 2.785797 37 H 3.283495 6.432253 8.038263 10.195729 3.518522 38 H 3.792507 1.953237 4.091459 9.708049 1.947487 39 H 5.314213 3.612974 5.022452 11.577081 2.721304 40 H 7.601181 6.123007 5.855576 15.093994 4.741088 41 H 7.618236 5.377604 5.937120 14.051341 4.728106 42 H 6.404358 3.239096 2.153025 12.839020 4.034265 43 H 3.363297 7.400125 8.748580 7.766493 5.879979 44 H 7.109495 2.106055 2.153215 11.817483 5.001005 45 H 4.119136 8.311842 9.931466 5.643725 7.164738 46 H 2.457547 5.733688 7.892097 5.664618 4.833866 47 H 5.859464 9.680635 11.444096 3.498973 8.943359 48 H 4.855326 7.600288 9.745980 3.503353 7.231516 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545768 0.000000 14 C 1.539794 3.928224 3.097119 0.000000 15 C 1.512075 2.925372 3.897483 2.497952 0.000000 16 C 3.175623 3.117982 1.398075 3.851825 4.508438 17 C 3.588182 3.660793 1.400498 3.653915 4.948481 18 C 3.693477 4.464793 5.945959 4.303759 2.231930 19 C 4.457404 4.424211 2.458027 4.873540 5.848053 20 C 4.763836 4.828256 2.447280 4.711329 6.200890 21 C 4.942178 2.548020 3.665784 6.171817 5.466708 22 C 3.934289 4.629099 6.237652 4.770205 2.452582 23 C 5.091881 5.111175 2.804575 5.211776 6.555222 24 C 4.958861 5.570853 7.078799 5.361257 3.596314 25 C 5.686955 3.496551 4.292134 6.628041 6.184821 26 C 6.195004 6.719182 8.380036 6.637834 4.749047 27 C 5.236291 5.802906 7.086064 5.412167 4.131907 28 C 7.387361 7.839162 9.482214 7.717009 5.997786 29 C 6.600962 7.066801 8.355917 6.687414 5.520418 30 C 7.570068 7.998902 9.479702 7.746394 6.328626 31 C 8.947102 9.318939 10.779566 9.056314 7.742222 32 H 1.093527 2.836445 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838803 4.260920 3.142484 35 H 2.173493 4.204576 3.569206 1.090492 2.758259 36 H 2.180741 4.267331 2.727121 1.092709 3.453414 37 H 2.171351 4.724935 4.037059 1.093342 2.723331 38 H 3.237207 2.423437 2.760536 3.798682 3.772629 39 H 3.777702 3.893906 2.133381 3.662722 4.980234 40 H 5.166153 5.106344 3.433366 5.649115 6.483678 41 H 5.647669 5.736496 3.432418 5.416541 7.060865 42 H 5.131595 2.887060 3.963440 6.447609 5.650515 43 H 4.968726 5.515190 7.241890 5.806919 3.512365 44 H 6.537256 4.480415 5.095265 7.347794 7.023936 45 H 6.384106 6.908453 8.652153 6.941489 4.881668 46 H 4.580858 5.195533 6.237594 4.655270 3.721047 47 H 8.327866 8.745819 10.467583 8.690530 6.895509 48 H 7.060716 7.487672 8.599273 7.017375 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867627 0.000000 19 C 1.387598 2.790749 8.033890 0.000000 20 C 2.761537 1.394679 8.202732 2.429828 0.000000 21 C 3.807634 4.351854 6.842032 4.575432 5.043270 22 C 6.694119 7.347939 1.374776 8.045186 8.610769 23 C 2.371678 2.392369 8.691290 1.389830 1.388840 24 C 7.944123 7.846497 1.474391 9.300364 9.217790 25 C 4.958069 4.416048 7.272921 5.643120 5.158449 26 C 9.162710 9.209865 2.517859 10.531906 10.577112 27 C 8.139436 7.623172 2.489687 9.449123 9.000399 28 C 10.357502 10.204014 3.790169 11.720527 11.585677 29 C 9.460882 8.792220 3.771918 10.754302 10.160356 30 C 10.499835 10.025129 4.287569 11.830206 11.404826 31 C 11.846390 11.243925 5.719787 13.163003 12.614891 32 H 2.750368 3.860918 4.322967 3.979423 4.827960 33 H 4.150089 4.513160 3.633945 5.486130 5.771188 34 H 2.901524 4.137681 4.799444 4.180262 5.132824 35 H 4.584566 3.871469 4.123185 5.608474 5.025920 36 H 3.394621 3.027928 5.370845 4.179786 3.874195 37 H 4.565794 4.654322 4.315311 5.529670 5.601849 38 H 4.050051 2.936783 4.960725 5.112927 4.261253 39 H 3.355571 1.083148 6.668745 3.873839 2.150915 40 H 2.155714 3.873666 8.678178 1.082974 3.415678 41 H 3.845262 2.168380 8.976797 3.404631 1.083820 42 H 3.729485 4.830933 7.115011 4.422409 5.399648 43 H 7.615024 8.389428 2.218652 8.954004 9.638162 44 H 5.849420 4.976867 7.979403 6.433919 5.629769 45 H 9.290124 9.603859 2.749798 10.659844 10.943773 46 H 7.375194 6.662157 2.676662 8.641602 8.029234 47 H 11.289986 11.234789 4.665171 12.660995 12.614673 48 H 9.795713 8.869715 4.638924 11.036199 10.206769 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891590 0.000000 24 C 7.810185 2.546036 9.846377 0.000000 25 C 2.096707 7.723606 5.706736 7.935643 0.000000 26 C 8.869806 3.039276 11.152463 1.406630 9.066986 27 C 7.939185 3.786038 9.804895 1.406236 7.704555 28 C 9.890572 4.425342 12.258175 2.431638 9.870567 29 C 9.062451 4.970898 11.041263 2.431521 8.630739 30 C 9.985173 5.236776 12.215962 2.813365 9.678444 31 C 11.202458 6.645390 13.488743 4.245598 10.742107 32 H 4.987556 4.229332 4.850123 5.704831 6.083279 33 H 3.211105 3.873202 6.152036 4.641296 3.882538 34 H 2.657527 4.649740 5.123376 6.049646 4.151638 35 H 6.444825 4.885106 5.765887 4.930413 6.573135 36 H 6.206221 5.795374 4.356469 6.425502 6.646643 37 H 7.052223 4.632257 5.965433 5.385491 7.644229 38 H 3.708629 5.720072 5.164904 5.634399 3.179708 39 H 4.730825 7.339373 3.378216 7.478971 4.353512 40 H 5.083575 8.537887 2.164787 10.008925 6.386651 41 H 5.827476 9.486573 2.146062 9.897310 5.628635 42 H 1.080815 6.996302 5.200138 8.200788 3.155580 43 H 7.676962 1.079826 9.863657 2.953199 8.538401 44 H 3.141188 8.543648 6.309087 8.499842 1.081065 45 H 9.047020 2.742511 11.397293 2.166847 9.471826 46 H 7.322234 4.049252 8.899912 2.149077 6.980544 47 H 10.751705 5.085442 13.248755 3.414299 10.791640 48 H 9.367312 5.911781 11.191974 3.414225 8.704257 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831952 6.155459 8.101104 7.537443 8.417937 33 H 5.738791 4.923480 6.830823 6.159462 7.019704 34 H 7.090833 6.488985 8.302549 7.793418 8.621031 35 H 6.266205 4.728282 7.210854 5.917288 7.068627 36 H 7.719540 6.400665 8.782998 7.644630 8.758054 37 H 6.542345 5.591662 7.647380 6.848291 7.788594 38 H 6.969448 5.263522 7.814868 6.333823 7.545070 39 H 8.871735 7.076363 9.758289 8.152934 9.445464 40 H 11.181263 10.267065 12.418964 11.599726 12.619130 41 H 11.281488 9.551365 12.218448 10.634646 11.931254 42 H 9.192368 8.492997 10.294569 9.673362 10.521185 43 H 2.930338 4.329838 4.269557 5.333112 5.316148 44 H 9.628332 8.117947 10.318376 8.919538 9.998997 45 H 1.084687 3.408106 2.132848 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335469 3.267974 0.000000 34 H 9.980531 2.630747 1.779235 0.000000 35 H 8.314023 3.063891 4.268556 4.764266 0.000000 36 H 10.041471 2.503809 4.731819 4.557647 1.775864 37 H 9.103409 2.482274 4.865427 4.903051 1.774210 38 H 8.708770 4.050779 2.606307 3.473612 3.496213 39 H 10.595413 4.318951 4.553419 4.597003 3.563772 40 H 13.978767 4.505827 6.160823 4.659405 6.478488 41 H 13.079222 5.806009 6.626757 6.133303 5.586601 42 H 11.785411 4.949917 3.596219 2.559446 6.876951 43 H 6.654409 5.163446 4.723877 5.440617 5.937714 44 H 10.963283 7.016763 4.777948 5.204110 7.174549 45 H 4.590585 6.866889 5.949557 7.118432 6.728752 46 H 4.607328 5.585634 4.433100 5.980557 3.873871 47 H 2.679967 8.980215 7.720914 9.143792 8.229146 48 H 2.681644 8.063465 6.643564 8.310627 6.133758 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005567 4.832713 0.000000 39 H 3.172472 4.719836 2.450006 0.000000 40 H 4.984407 6.176385 6.089271 4.956722 0.000000 41 H 4.539049 6.305989 4.811032 2.502578 4.303052 42 H 6.468373 7.227567 4.536044 5.386555 4.713438 43 H 6.827085 5.587033 6.720660 8.402519 9.378255 44 H 7.336752 8.394896 3.707291 4.751700 7.212173 45 H 8.027989 6.750480 7.502156 9.377113 11.220071 46 H 5.572245 4.981754 4.349399 6.058805 9.512643 47 H 9.767822 8.559925 8.846263 10.815683 13.321235 48 H 7.891053 7.263116 6.410641 8.124058 11.940101 41 42 43 44 45 41 H 0.000000 42 H 6.272742 0.000000 43 H 10.532956 7.671660 0.000000 44 H 5.915874 4.171001 9.359888 0.000000 45 H 11.718486 9.246912 2.268863 10.115483 0.000000 46 H 8.534086 7.940591 4.799764 7.370374 4.300816 47 H 13.268956 11.108403 4.719281 11.245689 2.455907 48 H 10.578097 10.068682 6.354231 8.872719 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1866259050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2237 2081. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3406 3190. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000001193 -0.000000898 2 9 0.000000176 -0.000001198 -0.000000273 3 9 -0.000000091 0.000000023 -0.000000134 4 8 -0.000000178 0.000000500 0.000000172 5 7 -0.000000418 -0.000000440 0.000001244 6 7 -0.000000054 -0.000000106 -0.000000395 7 7 -0.000000167 0.000000133 0.000001446 8 7 -0.000000385 -0.000000767 0.000002133 9 7 -0.000000330 0.000001586 0.000000111 10 6 0.000000009 -0.000000188 0.000000146 11 6 0.000000121 -0.000000146 -0.000000700 12 6 0.000000008 -0.000000717 0.000000403 13 6 0.000000011 -0.000000048 -0.000000088 14 6 0.000000179 0.000000345 -0.000001185 15 6 0.000000251 -0.000000334 -0.000000872 16 6 0.000000212 -0.000000603 -0.000000112 17 6 -0.000000084 0.000000585 0.000000129 18 6 0.000000213 -0.000000172 -0.000000526 19 6 -0.000000065 -0.000000605 -0.000000314 20 6 -0.000000134 0.000000579 0.000000080 21 6 -0.000000017 -0.000000889 0.000001584 22 6 0.000000250 -0.000001052 -0.000000761 23 6 0.000000215 0.000000013 0.000000070 24 6 0.000000119 0.000000109 -0.000000403 25 6 -0.000000352 -0.000000189 0.000002166 26 6 0.000000201 -0.000000115 -0.000000627 27 6 -0.000000093 0.000000779 -0.000000287 28 6 -0.000000114 0.000000223 -0.000000415 29 6 -0.000000059 0.000001136 -0.000000077 30 6 -0.000000063 0.000000902 -0.000000163 31 6 0.000000069 0.000001353 -0.000000169 32 1 0.000000297 -0.000000663 -0.000000841 33 1 -0.000000038 -0.000000570 0.000000581 34 1 0.000000009 -0.000001132 0.000000382 35 1 0.000000086 0.000000840 -0.000000999 36 1 0.000000162 0.000000494 -0.000001219 37 1 0.000000283 0.000000237 -0.000001694 38 1 -0.000000174 0.000000665 0.000000688 39 1 -0.000000127 0.000001004 0.000000234 40 1 0.000000223 -0.000001054 -0.000000294 41 1 -0.000000156 0.000001052 0.000000187 42 1 -0.000000119 -0.000001426 0.000001428 43 1 0.000000348 -0.000001306 -0.000000873 44 1 -0.000000518 0.000000321 0.000002476 45 1 0.000000204 -0.000000649 -0.000000693 46 1 -0.000000102 0.000000969 -0.000000199 47 1 0.000000094 0.000000038 -0.000000480 48 1 -0.000000219 0.000001677 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000697 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 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -1.82D-11 DEPred=-1.42D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00320 0.00479 0.00579 Eigenvalues --- 0.00689 0.00957 0.01232 0.01350 0.01461 Eigenvalues --- 0.01745 0.01824 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02376 Eigenvalues --- 0.02444 0.02509 0.02807 0.02974 0.03794 Eigenvalues --- 0.04754 0.04882 0.05199 0.05523 0.05599 Eigenvalues --- 0.05618 0.05808 0.05941 0.06440 0.07110 Eigenvalues --- 0.07971 0.08146 0.08266 0.09411 0.12443 Eigenvalues --- 0.14471 0.15003 0.15310 0.15979 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16017 0.16082 0.16111 0.16283 0.17298 Eigenvalues --- 0.18073 0.18686 0.19844 0.20580 0.21954 Eigenvalues --- 0.22394 0.22670 0.22966 0.23919 0.24049 Eigenvalues --- 0.24207 0.24385 0.24776 0.24963 0.25004 Eigenvalues --- 0.25230 0.25549 0.25766 0.25966 0.26463 Eigenvalues --- 0.26895 0.27616 0.28278 0.29163 0.30701 Eigenvalues --- 0.31496 0.31776 0.32715 0.34219 0.34426 Eigenvalues --- 0.34540 0.34653 0.34684 0.34828 0.35143 Eigenvalues --- 0.35226 0.35430 0.35458 0.35514 0.35539 Eigenvalues --- 0.35627 0.35689 0.35706 0.35934 0.36104 Eigenvalues --- 0.36108 0.40777 0.41127 0.41247 0.41904 Eigenvalues --- 0.42414 0.42698 0.43867 0.44205 0.45298 Eigenvalues --- 0.45579 0.46145 0.46511 0.46857 0.47145 Eigenvalues --- 0.47169 0.47957 0.48691 0.49417 0.50696 Eigenvalues --- 0.51484 0.53100 0.53481 0.54781 0.59349 Eigenvalues --- 0.62252 0.63463 1.25457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.50111150D-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: 0.45647 0.54353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 -0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 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-0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D100 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D102 0.01103 -0.00000 -0.00001 -0.00000 -0.00001 0.01102 D103 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 -0.00001 -0.00000 -0.00001 -3.13146 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 -0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00050 D117 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.486679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797301 2.573576 2 9 0 -3.572541 -1.098418 1.758832 3 9 0 -7.054926 -1.117125 -1.393176 4 8 0 -0.881716 0.252790 -1.295750 5 7 0 -2.101984 2.062034 0.695732 6 7 0 1.546508 -1.029319 0.246037 7 7 0 -1.784170 2.764212 -0.427581 8 7 0 -3.431849 3.813251 0.716046 9 7 0 8.648443 1.035965 -1.643972 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253980 12 6 0 -1.422380 0.808344 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814775 -2.554201 -0.940795 15 6 0 0.474841 -1.414757 0.869820 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549152 -0.279331 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205051 20 6 0 -4.888528 -0.492206 -2.102423 21 6 0 -3.085892 2.704590 1.356703 22 6 0 2.416886 -1.384967 2.367396 23 6 0 -5.756566 -0.906212 -1.100432 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612487 3.799582 -0.367554 26 6 0 5.139508 -0.612960 1.259005 27 6 0 4.011826 -0.108626 -0.820272 28 6 0 6.346333 -0.200628 0.711969 29 6 0 5.214503 0.305583 -1.377631 30 6 0 6.393540 0.263672 -0.614558 31 6 0 7.637192 0.689626 -1.183055 32 1 0 -1.540539 -2.025548 1.019922 33 1 0 -0.360865 1.019664 1.141204 34 1 0 -1.843043 0.425634 1.926031 35 1 0 -0.159449 -2.148563 -1.712272 36 1 0 -1.805394 -2.721169 -1.370690 37 1 0 -0.415387 -3.517962 -0.613607 38 1 0 -1.053943 1.213273 -1.363790 39 1 0 -2.850313 0.035665 -2.542273 40 1 0 -6.007808 -1.438520 0.982794 41 1 0 -5.257993 -0.342882 -3.110323 42 1 0 -3.505705 2.338473 2.282919 43 1 0 3.105255 -1.444868 3.197205 44 1 0 -2.617588 4.566497 -1.129470 45 1 0 5.127185 -0.974778 2.281493 46 1 0 3.099471 -0.077141 -1.403563 47 1 0 7.255304 -0.237338 1.302327 48 1 0 5.248270 0.662998 -2.401072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155480 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803143 7 N 6.021465 4.785247 6.616497 2.806311 1.362311 8 N 7.242398 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049829 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743367 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646426 11.182985 5.224339 6.605352 25 C 7.163129 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739869 12.489695 6.597835 7.740290 27 C 4.998147 8.071808 11.127366 4.929853 6.662485 28 C 6.106232 10.014291 13.596520 7.515398 8.746083 29 C 6.318845 9.435082 12.351649 6.096997 7.804802 30 C 6.798024 10.334943 13.541569 7.307085 8.782079 31 C 8.226278 11.726462 14.804284 8.530844 10.013236 32 H 2.780666 2.352572 6.087425 3.314696 4.138678 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979491 2.541979 5.225042 36 H 4.791938 3.943354 5.489176 3.115001 5.218917 37 H 3.806169 4.631445 7.103184 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944453 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758038 44 H 8.098144 6.430046 7.215475 4.652846 3.141583 45 H 4.459171 8.716289 12.725065 7.100034 7.999860 46 H 4.927123 7.453824 10.207519 3.996289 6.003186 47 H 6.805362 10.871618 14.588435 8.555776 9.654735 48 H 7.141162 9.910303 12.472102 6.242334 8.097762 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644523 12.618100 0.000000 10 C 3.241954 3.009596 4.532493 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413839 1.555442 13 C 4.693937 3.474173 4.460850 11.858896 1.542539 14 C 3.051146 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740888 12.954649 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304219 14.260785 3.879714 20 C 6.871204 4.800667 5.348144 13.630667 3.857876 21 C 6.052667 2.209458 1.326369 12.226324 3.629876 22 C 2.320389 6.532721 7.997256 7.796428 4.857428 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665135 4.163523 26 C 3.756210 7.885885 9.662003 4.843434 6.866421 27 C 2.839451 6.480816 8.552759 4.846318 5.620748 28 C 4.893071 8.728913 10.569961 3.518428 7.962154 29 C 4.227582 7.478561 9.562772 3.520844 6.912362 30 C 5.089811 8.553514 10.531300 2.596289 7.990029 31 C 6.487951 9.676606 11.657069 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173227 9.430011 2.165857 34 H 4.053187 3.318419 3.932469 11.099041 2.198739 35 H 2.828068 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049713 11.111861 2.785796 37 H 3.283498 6.432253 8.038265 10.195730 3.518522 38 H 3.792506 1.953237 4.091459 9.708050 1.947488 39 H 5.314217 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123008 5.855580 15.093995 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404355 3.239096 2.153025 12.839015 4.034267 43 H 3.363297 7.400128 8.748582 7.766496 5.879981 44 H 7.109492 2.106055 2.153214 11.817480 5.001005 45 H 4.119139 8.311796 9.931410 5.643724 7.164726 46 H 2.457543 5.733740 7.892149 5.664618 4.833885 47 H 5.859465 9.680597 11.444047 3.498973 8.943349 48 H 4.855324 7.600328 9.746024 3.503353 7.231529 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719162 8.380031 6.637848 4.749049 27 C 5.236289 5.802922 7.086072 5.412156 4.131906 28 C 7.387363 7.839144 9.482210 7.717020 5.997787 29 C 6.600961 7.066814 8.355924 6.687405 5.520417 30 C 7.570068 7.998900 9.479704 7.746396 6.328626 31 C 8.947102 9.318937 10.779568 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908419 8.652143 6.941513 4.881671 46 H 4.580854 5.195568 6.237609 4.655244 3.721045 47 H 8.327869 8.745792 10.467576 8.690548 6.895510 48 H 7.060714 7.487697 8.599285 7.017357 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842027 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162703 9.209863 2.517859 10.531900 10.577111 27 C 8.139442 7.623182 2.489687 9.449129 9.000408 28 C 10.357496 10.204014 3.790169 11.720523 11.585677 29 C 9.460888 8.792229 3.771919 10.754308 10.160365 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633941 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936783 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389430 2.218653 8.954001 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290113 9.603854 2.749799 10.659835 10.943770 46 H 7.375206 6.662172 2.676662 8.641614 8.029247 47 H 11.289976 11.234786 4.665171 12.660987 12.614671 48 H 9.795723 8.869728 4.638924 11.036209 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935637 0.000000 26 C 8.869774 3.039276 11.152461 1.406630 9.066954 27 C 7.939207 3.786040 9.804903 1.406236 7.704581 28 C 9.890543 4.425342 12.258173 2.431638 9.870537 29 C 9.062470 4.970900 11.041270 2.431521 8.630762 30 C 9.985168 5.236777 12.215965 2.813365 9.678440 31 C 11.202454 6.645392 13.488747 4.245599 10.742103 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641291 3.882537 34 H 2.657527 4.649739 5.123373 6.049642 4.151638 35 H 6.444825 4.885107 5.765892 4.930416 6.573134 36 H 6.206223 5.795375 4.356474 6.425505 6.646643 37 H 7.052225 4.632258 5.965436 5.385495 7.644229 38 H 3.708629 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339375 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008924 6.386654 41 H 5.827472 9.486575 2.146062 9.897315 5.628632 42 H 1.080815 6.996300 5.200137 8.200781 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543648 6.309087 8.499837 1.081065 45 H 9.046968 2.742509 11.397287 2.166847 9.471773 46 H 7.322282 4.049255 8.899924 2.149077 6.980598 47 H 10.751662 5.085441 13.248751 3.414299 10.791595 48 H 9.367349 5.911783 11.191984 3.414225 8.704301 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738766 4.923499 6.830802 6.159477 7.019701 34 H 7.090813 6.488999 8.302532 7.793430 8.621029 35 H 6.266219 4.728270 7.210866 5.917277 7.068629 36 H 7.719553 6.400655 8.783009 7.644621 8.758055 37 H 6.542367 5.591644 7.647399 6.848276 7.788597 38 H 6.969434 5.263539 7.814856 6.333838 7.545071 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181256 10.267070 12.418958 11.599731 12.619129 41 H 11.281489 9.551374 12.218451 10.634656 11.931261 42 H 9.192337 8.493018 10.294540 9.673380 10.521180 43 H 2.930336 4.329841 4.269556 5.333116 5.316151 44 H 9.628299 8.117974 10.318346 8.919564 9.998993 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335467 3.267975 0.000000 34 H 9.980529 2.630749 1.779236 0.000000 35 H 8.314024 3.063891 4.268555 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103411 2.482274 4.865428 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478491 41 H 13.079229 5.806011 6.626755 6.133300 5.586608 42 H 11.785407 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723880 5.440618 5.937713 44 H 10.963280 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866893 5.949516 7.118398 6.728776 46 H 4.607328 5.585630 4.433141 5.980588 3.873841 47 H 2.679967 8.980217 7.720883 9.143766 8.229164 48 H 2.681645 8.063461 6.643593 8.310649 6.133738 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713440 43 H 6.827085 5.587032 6.720663 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751697 7.212176 45 H 8.028012 6.750518 7.502133 9.377110 11.220060 46 H 5.572222 4.981717 4.349436 6.058821 9.512654 47 H 9.767839 8.559953 8.846243 10.815682 13.321226 48 H 7.891036 7.263089 6.410667 8.124072 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359891 0.000000 45 H 11.718486 9.246860 2.268857 10.115429 0.000000 46 H 8.534099 7.940635 4.799768 7.370431 4.300816 47 H 13.268957 11.108360 4.719279 11.245642 2.455906 48 H 10.578110 10.068717 6.354235 8.872768 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864683797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3213 2900. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3730 2983. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000279 -0.000001224 -0.000000860 2 9 0.000000203 -0.000001217 -0.000000256 3 9 -0.000000003 0.000000024 -0.000000097 4 8 -0.000000122 0.000000603 0.000000236 5 7 -0.000000077 -0.000000553 0.000001088 6 7 0.000000208 0.000000027 -0.000000473 7 7 -0.000000366 -0.000000028 0.000001693 8 7 -0.000000395 -0.000000538 0.000002093 9 7 -0.000000208 0.000001621 0.000000054 10 6 0.000000003 -0.000000040 0.000000032 11 6 0.000000131 -0.000000200 -0.000000681 12 6 -0.000000042 -0.000000561 0.000000541 13 6 -0.000000021 -0.000000064 -0.000000036 14 6 0.000000171 0.000000387 -0.000001179 15 6 0.000000155 -0.000000393 -0.000000714 16 6 0.000000124 -0.000000589 -0.000000250 17 6 -0.000000063 0.000000539 0.000000162 18 6 0.000000165 -0.000000283 -0.000000645 19 6 0.000000123 -0.000000610 -0.000000152 20 6 -0.000000046 0.000000595 0.000000081 21 6 -0.000000070 -0.000001093 0.000001553 22 6 0.000000307 -0.000000914 -0.000000880 23 6 -0.000000006 0.000000010 -0.000000090 24 6 -0.000000031 0.000000124 -0.000000558 25 6 -0.000000350 -0.000000083 0.000002055 26 6 -0.000000016 -0.000000188 -0.000000550 27 6 -0.000000041 0.000000755 -0.000000141 28 6 0.000000106 0.000000182 -0.000000275 29 6 -0.000000349 0.000001152 -0.000000151 30 6 -0.000000161 0.000000893 -0.000000231 31 6 0.000000107 0.000001377 -0.000000157 32 1 0.000000245 -0.000000656 -0.000000871 33 1 -0.000000075 -0.000000618 0.000000573 34 1 0.000000076 -0.000001128 0.000000358 35 1 0.000000092 0.000000832 -0.000001013 36 1 0.000000170 0.000000509 -0.000001198 37 1 0.000000287 0.000000255 -0.000001676 38 1 -0.000000188 0.000000524 0.000000705 39 1 -0.000000179 0.000000983 0.000000247 40 1 0.000000172 -0.000001056 -0.000000309 41 1 -0.000000163 0.000001048 0.000000186 42 1 -0.000000121 -0.000001471 0.000001458 43 1 0.000000305 -0.000001305 -0.000000851 44 1 -0.000000510 0.000000328 0.000002465 45 1 0.000000238 -0.000000674 -0.000000722 46 1 -0.000000028 0.000000999 -0.000000147 47 1 0.000000149 0.000000016 -0.000000479 48 1 -0.000000186 0.000001702 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000697 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 0.000000038 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 50 DE= 1.23D-11 DEPred=-1.49D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00242 0.00308 0.00477 0.00615 Eigenvalues --- 0.00676 0.00958 0.01239 0.01351 0.01460 Eigenvalues --- 0.01746 0.01836 0.01901 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02381 Eigenvalues --- 0.02444 0.02507 0.02816 0.02991 0.03794 Eigenvalues --- 0.04752 0.04889 0.05194 0.05523 0.05595 Eigenvalues --- 0.05619 0.05818 0.05980 0.06439 0.07120 Eigenvalues --- 0.07995 0.08142 0.08270 0.09422 0.12481 Eigenvalues --- 0.14466 0.15126 0.15315 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16023 0.16088 0.16117 0.16288 0.17296 Eigenvalues --- 0.18060 0.18732 0.19937 0.20883 0.21955 Eigenvalues --- 0.22394 0.22679 0.22984 0.23937 0.24058 Eigenvalues --- 0.24203 0.24387 0.24789 0.24975 0.25005 Eigenvalues --- 0.25228 0.25556 0.25763 0.25978 0.26460 Eigenvalues --- 0.26881 0.27609 0.28290 0.29189 0.30705 Eigenvalues --- 0.31502 0.31787 0.32852 0.34251 0.34430 Eigenvalues --- 0.34539 0.34653 0.34688 0.34835 0.35151 Eigenvalues --- 0.35247 0.35430 0.35475 0.35525 0.35553 Eigenvalues --- 0.35624 0.35675 0.35707 0.35945 0.36110 Eigenvalues --- 0.36136 0.40863 0.41098 0.41341 0.41892 Eigenvalues --- 0.42364 0.42684 0.43896 0.44206 0.45280 Eigenvalues --- 0.45580 0.46125 0.46480 0.46933 0.47161 Eigenvalues --- 0.47222 0.47948 0.48743 0.49384 0.50622 Eigenvalues --- 0.51487 0.53078 0.53530 0.54781 0.59378 Eigenvalues --- 0.62336 0.63533 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.59434503D-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: 0.60124 0.39876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 -0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 -0.00000 0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04244 0.00000 -0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 -0.00000 0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 -0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 0.00000 -0.00000 0.00000 2.10019 A4 1.90586 -0.00000 -0.00000 0.00000 -0.00000 1.90586 A5 2.27689 0.00000 -0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 -0.00000 0.00000 1.93141 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 0.00000 1.94347 A16 1.97776 0.00000 -0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 -0.00000 0.00000 0.00000 1.85241 A18 1.91753 -0.00000 -0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 0.00000 -0.00000 0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 -0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 -0.00000 0.00000 1.87385 A24 1.89413 0.00000 -0.00000 0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 -0.00000 0.00000 1.94180 A26 1.90794 -0.00000 -0.00000 0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 0.00000 -0.00000 0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 -0.00000 0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 0.00000 1.93245 A32 1.91885 -0.00000 -0.00000 0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 -0.00000 0.00000 -0.00000 0.00000 2.10722 A38 2.19682 0.00000 -0.00000 0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 -0.00000 0.00000 -0.00000 2.08106 A40 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 0.00000 0.00000 -0.00000 0.00000 2.13309 A43 2.05665 -0.00000 0.00000 -0.00000 0.00000 2.05665 A44 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A45 1.99805 0.00000 0.00000 -0.00000 0.00000 1.99805 A46 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A47 2.21002 -0.00000 -0.00000 0.00000 -0.00000 2.21002 A48 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 0.00000 0.00000 -0.00000 0.00000 2.11220 A50 2.12407 0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06849 0.00000 0.00000 -0.00000 0.00000 2.06849 A52 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 0.00000 0.00000 0.00000 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2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A78 2.09422 0.00000 -0.00000 0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 0.00000 2.08747 A82 2.09645 0.00000 -0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 -0.00000 0.00000 -0.00000 2.09926 A84 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 3.11544 -0.00000 -0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D4 3.13420 0.00000 -0.00000 0.00000 -0.00000 3.13420 D5 -2.78673 -0.00000 -0.00000 0.00000 -0.00000 -2.78673 D6 -0.70915 0.00000 -0.00000 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3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.194711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797298 2.573579 2 9 0 -3.572542 -1.098415 1.758834 3 9 0 -7.054925 -1.117129 -1.393175 4 8 0 -0.881715 0.252788 -1.295750 5 7 0 -2.101984 2.062036 0.695729 6 7 0 1.546507 -1.029319 0.246039 7 7 0 -1.784169 2.764211 -0.427585 8 7 0 -3.431849 3.813252 0.716039 9 7 0 8.648442 1.035969 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586228 0.253983 12 6 0 -1.422381 0.808345 0.997000 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814775 -2.554203 -0.940790 15 6 0 0.474841 -1.414755 0.869823 16 6 0 -3.985583 -0.889114 0.476966 17 6 0 -3.549152 -0.279335 -1.777021 18 6 0 2.658877 -1.000629 1.069809 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888527 -0.492211 -2.102423 21 6 0 -3.085892 2.704592 1.356697 22 6 0 2.416886 -1.384965 2.367398 23 6 0 -5.756566 -0.906215 -1.100431 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612487 3.799581 -0.367561 26 6 0 5.139512 -0.612979 1.258999 27 6 0 4.011822 -0.108608 -0.820264 28 6 0 6.346336 -0.200646 0.711963 29 6 0 5.214498 0.305603 -1.377624 30 6 0 6.393539 0.263673 -0.614557 31 6 0 7.637191 0.689629 -1.183055 32 1 0 -1.540539 -2.025546 1.019926 33 1 0 -0.360865 1.019666 1.141203 34 1 0 -1.843044 0.425638 1.926030 35 1 0 -0.159449 -2.148566 -1.712268 36 1 0 -1.805394 -2.721171 -1.370685 37 1 0 -0.415387 -3.517963 -0.613601 38 1 0 -1.053942 1.213270 -1.363792 39 1 0 -2.850312 0.035660 -2.542274 40 1 0 -6.007808 -1.438518 0.982796 41 1 0 -5.257992 -0.342889 -3.110324 42 1 0 -3.505705 2.338477 2.282915 43 1 0 3.105256 -1.444863 3.197206 44 1 0 -2.617587 4.566495 -1.129479 45 1 0 5.127191 -0.974814 2.281481 46 1 0 3.099464 -0.077108 -1.403551 47 1 0 7.255310 -0.237371 1.302315 48 1 0 5.248263 0.663033 -2.401059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245177 2.954390 0.000000 6 N 2.575824 5.338351 8.756676 3.149155 4.803143 7 N 6.021466 4.785246 6.616497 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568622 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270160 10.021867 4.438774 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041084 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027082 10.194551 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014540 5.039114 24 C 4.000226 7.646426 11.182984 5.224339 6.605352 25 C 7.163131 5.425276 6.705310 4.054238 2.100062 26 C 4.728746 8.739872 12.489695 6.597838 7.740300 27 C 4.998146 8.071805 11.127364 4.929847 6.662473 28 C 6.106232 10.014293 13.596520 7.515400 8.746091 29 C 6.318845 9.435079 12.351646 6.096992 7.804791 30 C 6.798024 10.334943 13.541568 7.307084 8.782077 31 C 8.226278 11.726462 14.804283 8.530843 10.013234 32 H 2.780666 2.352572 6.087424 3.314696 4.138677 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979490 2.541979 5.225042 36 H 4.791937 3.943353 5.489174 3.115001 5.218917 37 H 3.806168 4.631446 7.103183 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892410 40 H 6.955938 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944455 3.477262 6.168615 4.903291 2.136823 43 H 2.457690 6.839732 11.153847 6.242165 6.758039 44 H 8.098145 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716295 12.725067 7.100039 7.999878 46 H 4.927122 7.453818 10.207515 3.996278 6.003164 47 H 6.805362 10.871623 14.588436 8.555780 9.654749 48 H 7.141162 9.910298 12.472099 6.242326 8.097743 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644520 12.618097 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077903 1.572561 12 C 3.571449 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430343 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538683 4.360186 4.740888 12.954648 2.585443 17 C 5.533624 3.768198 4.793576 12.269027 2.560083 18 C 1.384480 6.013059 7.771457 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630666 3.857876 21 C 6.052667 2.209457 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665132 4.163523 26 C 3.756209 7.885895 9.662016 4.843435 6.866424 27 C 2.839452 6.480802 8.552744 4.846318 5.620743 28 C 4.893071 8.728921 10.569971 3.518428 7.962157 29 C 4.227583 7.478548 9.562758 3.520844 6.912358 30 C 5.089811 8.553512 10.531298 2.596290 7.990029 31 C 6.487952 9.676603 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.939001 2.744145 4.173228 9.430009 2.165857 34 H 4.053187 3.318418 3.932469 11.099040 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283498 6.432253 8.038264 10.195732 3.518522 38 H 3.792506 1.953236 4.091459 9.708048 1.947488 39 H 5.314216 3.612972 5.022448 11.577086 2.721304 40 H 7.601180 6.123009 5.855580 15.093994 4.741088 41 H 7.618239 5.377602 5.937117 14.051347 4.728106 42 H 6.404355 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400129 8.748583 7.766495 5.879981 44 H 7.109491 2.106055 2.153214 11.817476 5.001005 45 H 4.119138 8.311814 9.931432 5.643725 7.164731 46 H 2.457545 5.733714 7.892123 5.664618 4.833876 47 H 5.859465 9.680611 11.444065 3.498973 8.943353 48 H 4.855325 7.600306 9.746000 3.503353 7.231522 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588183 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464791 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466708 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211779 6.555222 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195005 6.719169 8.380033 6.637842 4.749048 27 C 5.236290 5.802913 7.086069 5.412162 4.131907 28 C 7.387362 7.839150 9.482211 7.717016 5.997787 29 C 6.600962 7.066806 8.355921 6.687410 5.520417 30 C 7.570068 7.998899 9.479703 7.746396 6.328626 31 C 8.947103 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142485 35 H 2.173493 4.204575 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416545 7.060866 42 H 5.131597 2.887061 3.963442 6.447611 5.650516 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384109 6.908433 8.652147 6.941504 4.881670 46 H 4.580856 5.195551 6.237602 4.655257 3.721045 47 H 8.327868 8.745802 10.467579 8.690541 6.895509 48 H 7.060715 7.487684 8.599280 7.017366 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842028 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162705 9.209865 2.517859 10.531902 10.577112 27 C 8.139439 7.623178 2.489687 9.449126 9.000405 28 C 10.357498 10.204015 3.790169 11.720524 11.585678 29 C 9.460885 8.792226 3.771918 10.754306 10.160362 30 C 10.499834 10.025133 4.287570 11.830206 11.404829 31 C 11.846390 11.243929 5.719788 13.163003 12.614896 32 H 2.750368 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633942 5.486129 5.771188 34 H 2.901522 4.137678 4.799442 4.180260 5.132821 35 H 4.584568 3.871473 4.123187 5.608477 5.025924 36 H 3.394623 3.027931 5.370847 4.179790 3.874199 37 H 4.565795 4.654325 4.315314 5.529672 5.601852 38 H 4.050052 2.936783 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115007 4.422410 5.399646 43 H 7.615022 8.389430 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629769 45 H 9.290117 9.603857 2.749799 10.659838 10.943772 46 H 7.375200 6.662167 2.676662 8.641609 8.029242 47 H 11.289979 11.234788 4.665171 12.660990 12.614673 48 H 9.795718 8.869723 4.638924 11.036205 10.206776 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810179 2.546036 9.846378 0.000000 25 C 2.096707 7.723607 5.706737 7.935637 0.000000 26 C 8.869786 3.039276 11.152462 1.406630 9.066966 27 C 7.939194 3.786039 9.804900 1.406236 7.704566 28 C 9.890552 4.425342 12.258174 2.431638 9.870547 29 C 9.062458 4.970899 11.041267 2.431521 8.630748 30 C 9.985167 5.236777 12.215964 2.813365 9.678438 31 C 11.202452 6.645392 13.488746 4.245599 10.742100 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641291 3.882537 34 H 2.657527 4.649741 5.123374 6.049642 4.151638 35 H 6.444825 4.885106 5.765891 4.930415 6.573134 36 H 6.206223 5.795374 4.356473 6.425504 6.646643 37 H 7.052225 4.632257 5.965436 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339375 3.378217 7.478975 4.353509 40 H 5.083577 8.537884 2.164787 10.008924 6.386654 41 H 5.827473 9.486575 2.146062 9.897314 5.628632 42 H 1.080815 6.996302 5.200138 8.200782 3.155580 43 H 7.676964 1.079826 9.863657 2.953199 8.538404 44 H 3.141188 8.543649 6.309088 8.499837 1.081065 45 H 9.046988 2.742510 11.397290 2.166847 9.471794 46 H 7.322258 4.049254 8.899919 2.149077 6.980571 47 H 10.751677 5.085441 13.248753 3.414299 10.791612 48 H 9.367329 5.911782 11.191980 3.414225 8.704277 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738776 4.923489 6.830809 6.159468 7.019700 34 H 7.090821 6.488991 8.302538 7.793423 8.621028 35 H 6.266214 4.728277 7.210862 5.917283 7.068630 36 H 7.719548 6.400660 8.783005 7.644626 8.758056 37 H 6.542359 5.591654 7.647393 6.848284 7.788598 38 H 6.969440 5.263530 7.814860 6.333830 7.545069 39 H 8.871736 7.076370 9.758291 8.152941 9.445469 40 H 11.181258 10.267067 12.418960 11.599728 12.619129 41 H 11.281490 9.551372 12.218451 10.634653 11.931259 42 H 9.192348 8.493006 10.294550 9.673369 10.521178 43 H 2.930337 4.329840 4.269556 5.333114 5.316150 44 H 9.628310 8.117959 10.318356 8.919548 9.998991 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335466 3.267974 0.000000 34 H 9.980529 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268555 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103412 2.482274 4.865428 4.903052 1.774210 38 H 8.708769 4.050780 2.606307 3.473612 3.496212 39 H 10.595418 4.318952 4.553418 4.597001 3.563776 40 H 13.978766 4.505827 6.160822 4.659402 6.478491 41 H 13.079228 5.806010 6.626756 6.133300 5.586607 42 H 11.785405 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723881 5.440619 5.937713 44 H 10.963276 7.016764 4.777948 5.204109 7.174548 45 H 4.590586 6.866891 5.949533 7.118412 6.728766 46 H 4.607328 5.585631 4.433121 5.980573 3.873856 47 H 2.679968 8.980216 7.720895 9.143776 8.229157 48 H 2.681645 8.063462 6.643577 8.310637 6.133748 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172474 4.719838 2.450007 0.000000 40 H 4.984411 6.176386 6.089272 4.956722 0.000000 41 H 4.539053 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587032 6.720663 8.402522 9.378251 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028003 6.750503 7.502143 9.377113 11.220063 46 H 5.572233 4.981735 4.349418 6.058815 9.512649 47 H 9.767833 8.559942 8.846251 10.815684 13.321229 48 H 7.891045 7.263103 6.410653 8.124067 11.940106 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915872 4.171001 9.359892 0.000000 45 H 11.718487 9.246880 2.268859 10.115451 0.000000 46 H 8.534095 7.940613 4.799767 7.370403 4.300816 47 H 13.268958 11.108376 4.719279 11.245659 2.455906 48 H 10.578106 10.068698 6.354234 8.872741 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865063555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000324 -0.000001206 -0.000000898 2 9 0.000000196 -0.000001211 -0.000000301 3 9 0.000000036 0.000000035 -0.000000092 4 8 -0.000000102 0.000000518 0.000000213 5 7 -0.000000210 -0.000000549 0.000001259 6 7 0.000000045 0.000000020 -0.000000576 7 7 -0.000000246 0.000000102 0.000001407 8 7 -0.000000265 -0.000000777 0.000002151 9 7 -0.000000231 0.000001610 0.000000072 10 6 0.000000032 -0.000000100 0.000000025 11 6 0.000000151 -0.000000206 -0.000000678 12 6 0.000000002 -0.000000685 0.000000529 13 6 0.000000034 -0.000000044 0.000000017 14 6 0.000000175 0.000000375 -0.000001168 15 6 0.000000200 -0.000000383 -0.000000699 16 6 0.000000066 -0.000000628 -0.000000107 17 6 -0.000000110 0.000000553 0.000000073 18 6 0.000000110 -0.000000288 -0.000000596 19 6 0.000000100 -0.000000597 -0.000000227 20 6 -0.000000121 0.000000576 0.000000097 21 6 -0.000000259 -0.000000875 0.000001597 22 6 0.000000239 -0.000000984 -0.000000725 23 6 0.000000019 0.000000004 -0.000000047 24 6 0.000000150 0.000000099 -0.000000388 25 6 -0.000000417 -0.000000045 0.000002124 26 6 0.000000220 -0.000000120 -0.000000585 27 6 -0.000000059 0.000000794 -0.000000301 28 6 -0.000000002 0.000000251 -0.000000492 29 6 0.000000005 0.000001183 -0.000000098 30 6 -0.000000046 0.000000881 -0.000000133 31 6 -0.000000197 0.000001282 -0.000000048 32 1 0.000000239 -0.000000646 -0.000000867 33 1 -0.000000018 -0.000000597 0.000000574 34 1 0.000000054 -0.000001137 0.000000369 35 1 0.000000097 0.000000839 -0.000001017 36 1 0.000000159 0.000000507 -0.000001204 37 1 0.000000282 0.000000264 -0.000001677 38 1 -0.000000215 0.000000612 0.000000724 39 1 -0.000000144 0.000001002 0.000000218 40 1 0.000000194 -0.000001049 -0.000000321 41 1 -0.000000155 0.000001053 0.000000183 42 1 -0.000000076 -0.000001462 0.000001389 43 1 0.000000317 -0.000001305 -0.000000854 44 1 -0.000000494 0.000000299 0.000002474 45 1 0.000000204 -0.000000645 -0.000000747 46 1 -0.000000123 0.000000973 -0.000000197 47 1 0.000000056 0.000000038 -0.000000512 48 1 -0.000000219 0.000001670 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -5.37D-11 DEPred=-5.19D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00242 0.00319 0.00480 0.00587 Eigenvalues --- 0.00688 0.00956 0.01233 0.01351 0.01461 Eigenvalues --- 0.01746 0.01828 0.01899 0.01996 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02376 Eigenvalues --- 0.02444 0.02510 0.02812 0.02977 0.03794 Eigenvalues --- 0.04756 0.04884 0.05196 0.05524 0.05597 Eigenvalues --- 0.05618 0.05812 0.05946 0.06441 0.07111 Eigenvalues --- 0.07979 0.08146 0.08263 0.09411 0.12448 Eigenvalues --- 0.14452 0.15021 0.15309 0.15980 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16016 0.16084 0.16113 0.16276 0.17296 Eigenvalues --- 0.18075 0.18695 0.19874 0.20631 0.21953 Eigenvalues --- 0.22391 0.22668 0.22959 0.23918 0.24050 Eigenvalues --- 0.24201 0.24389 0.24776 0.24967 0.25005 Eigenvalues --- 0.25233 0.25553 0.25767 0.25980 0.26463 Eigenvalues --- 0.26905 0.27608 0.28266 0.29156 0.30710 Eigenvalues --- 0.31520 0.31767 0.32710 0.34241 0.34427 Eigenvalues --- 0.34540 0.34653 0.34690 0.34828 0.35142 Eigenvalues --- 0.35221 0.35431 0.35464 0.35516 0.35540 Eigenvalues --- 0.35629 0.35698 0.35709 0.35937 0.36102 Eigenvalues --- 0.36107 0.40786 0.41091 0.41291 0.41904 Eigenvalues --- 0.42400 0.42683 0.43902 0.44174 0.45299 Eigenvalues --- 0.45592 0.46156 0.46527 0.46866 0.47150 Eigenvalues --- 0.47174 0.47956 0.48706 0.49418 0.50716 Eigenvalues --- 0.51481 0.53093 0.53491 0.54790 0.59370 Eigenvalues --- 0.62270 0.63434 1.25493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.04110672D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.29931335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 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-0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 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2.10507 A59 2.25057 0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 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D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00518 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.186790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797312 2.573570 2 9 0 -3.572540 -1.098422 1.758831 3 9 0 -7.054928 -1.117118 -1.393173 4 8 0 -0.881717 0.252792 -1.295751 5 7 0 -2.101982 2.062033 0.695737 6 7 0 1.546507 -1.029319 0.246035 7 7 0 -1.784169 2.764213 -0.427575 8 7 0 -3.431845 3.813250 0.716057 9 7 0 8.648444 1.035965 -1.643970 10 6 0 -1.568322 -0.225332 -0.156091 11 6 0 -0.895455 -1.586230 0.253975 12 6 0 -1.422379 0.808341 0.997001 13 6 0 -3.056920 -0.468013 -0.479524 14 6 0 -0.814776 -2.554199 -0.940802 15 6 0 0.474840 -1.414760 0.869816 16 6 0 -3.985582 -0.889115 0.476964 17 6 0 -3.549154 -0.279326 -1.777021 18 6 0 2.658876 -1.000632 1.069806 19 6 0 -5.327528 -1.114224 0.205051 20 6 0 -4.888530 -0.492199 -2.102421 21 6 0 -3.085888 2.704587 1.356711 22 6 0 2.416885 -1.384976 2.367392 23 6 0 -5.756568 -0.906207 -1.100430 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799583 -0.367544 26 6 0 5.139501 -0.612927 1.259016 27 6 0 4.011832 -0.108657 -0.820283 28 6 0 6.346326 -0.200595 0.711981 29 6 0 5.214509 0.305552 -1.377641 30 6 0 6.393540 0.263672 -0.614557 31 6 0 7.637192 0.689627 -1.183054 32 1 0 -1.540539 -2.025551 1.019916 33 1 0 -0.360862 1.019660 1.141204 34 1 0 -1.843041 0.425629 1.926031 35 1 0 -0.159449 -2.148560 -1.712279 36 1 0 -1.805395 -2.721166 -1.370698 37 1 0 -0.415388 -3.517962 -0.613617 38 1 0 -1.053944 1.213275 -1.363789 39 1 0 -2.850316 0.035671 -2.542273 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257996 -0.342872 -3.110321 42 1 0 -3.505699 2.338469 2.282927 43 1 0 3.105255 -1.444884 3.197200 44 1 0 -2.617587 4.566500 -1.129459 45 1 0 5.127173 -0.974717 2.281515 46 1 0 3.099481 -0.077196 -1.403583 47 1 0 7.255292 -0.237279 1.302348 48 1 0 5.248282 0.662942 -2.401091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674509 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245175 2.954391 0.000000 6 N 2.575824 5.338349 8.756678 3.149156 4.803141 7 N 6.021467 4.785247 6.616496 2.806312 1.362311 8 N 7.242399 5.023115 6.471793 4.819480 2.199025 9 N 9.387920 12.864179 15.852273 9.568625 11.049829 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124630 6.419450 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051337 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270157 10.021868 4.438776 5.673237 19 C 6.562377 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855050 6.157968 4.231457 1.348271 22 C 1.725343 6.027078 10.194550 5.194389 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646424 11.182985 5.224340 6.605349 25 C 7.163131 5.425276 6.705308 4.054239 2.100062 26 C 4.728746 8.739862 12.489693 6.597831 7.740270 27 C 4.998147 8.071812 11.127370 4.929861 6.662502 28 C 6.106233 10.014285 13.596518 7.515394 8.746066 29 C 6.318846 9.435085 12.351652 6.097004 7.804817 30 C 6.798025 10.334942 13.541570 7.307086 8.782077 31 C 8.226279 11.726461 14.804286 8.530846 10.013235 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351199 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368748 3.366586 2.063611 35 H 4.396221 4.980018 6.979494 2.541979 5.225042 36 H 4.791936 3.943355 5.489178 3.115000 5.218918 37 H 3.806167 4.631446 7.103186 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506359 4.508672 2.340158 3.892410 40 H 6.955935 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944453 3.477263 6.168616 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242168 6.758040 44 H 8.098146 6.430046 7.215473 4.652846 3.141583 45 H 4.459172 8.716278 12.725062 7.100026 7.999827 46 H 4.927124 7.453833 10.207526 3.996305 6.003221 47 H 6.805362 10.871609 14.588432 8.555770 9.654708 48 H 7.141163 9.910310 12.472108 6.242345 8.097788 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960990 2.263451 0.000000 9 N 7.633808 10.644523 12.618099 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571446 2.446578 3.625791 10.413838 1.555442 13 C 4.693937 3.474172 4.460851 11.858896 1.542539 14 C 3.051147 5.430344 7.080865 10.145751 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538682 4.360185 4.740889 12.954649 2.585443 17 C 5.533625 3.768197 4.793577 12.269030 2.560083 18 C 1.384481 6.013057 7.771453 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260785 3.879714 20 C 6.871205 4.800666 5.348144 13.630669 3.857876 21 C 6.052664 2.209458 1.326369 12.226322 3.629876 22 C 2.320389 6.532722 7.997256 7.796429 4.857429 23 C 7.427182 5.450199 5.565720 14.545509 4.347042 24 C 2.462376 6.701627 8.590946 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665136 4.163523 26 C 3.756211 7.885866 9.661978 4.843434 6.866415 27 C 2.839450 6.480835 8.552778 4.846318 5.620754 28 C 4.893072 8.728896 10.569939 3.518428 7.962149 29 C 4.227581 7.478578 9.562790 3.520844 6.912367 30 C 5.089811 8.553514 10.531298 2.596289 7.990029 31 C 6.487951 9.676606 11.657068 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938997 2.744145 4.173227 9.430009 2.165857 34 H 4.053184 3.318419 3.932469 11.099039 2.198739 35 H 2.828070 5.331559 7.221397 9.366155 2.847007 36 H 4.087960 5.565906 7.049714 11.111861 2.785796 37 H 3.283501 6.432254 8.038265 10.195731 3.518522 38 H 3.792506 1.953237 4.091460 9.708052 1.947488 39 H 5.314218 3.612971 5.022449 11.577090 2.721304 40 H 7.601180 6.123008 5.855579 15.093995 4.741088 41 H 7.618242 5.377600 5.937116 14.051351 4.728107 42 H 6.404351 3.239096 2.153025 12.839012 4.034267 43 H 3.363297 7.400132 8.748583 7.766498 5.879982 44 H 7.109491 2.106055 2.153214 11.817481 5.001005 45 H 4.119142 8.311763 9.931368 5.643724 7.164716 46 H 2.457541 5.733780 7.892190 5.664618 4.833898 47 H 5.859467 9.680570 11.444013 3.498973 8.943341 48 H 4.855322 7.600359 9.746058 3.503353 7.231538 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464787 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629098 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211782 6.555223 24 C 4.958862 5.570846 7.078800 5.361262 3.596315 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719146 8.380026 6.637858 4.749050 27 C 5.236288 5.802934 7.086078 5.412148 4.131906 28 C 7.387364 7.839130 9.482206 7.717029 5.997788 29 C 6.600960 7.066824 8.355929 6.687397 5.520416 30 C 7.570069 7.998898 9.479704 7.746397 6.328626 31 C 8.947103 9.318935 10.779569 9.056316 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649119 6.483676 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968726 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023937 45 H 6.384114 6.908393 8.652136 6.941531 4.881673 46 H 4.580851 5.195594 6.237619 4.655225 3.721043 47 H 8.327871 8.745772 10.467570 8.690560 6.895511 48 H 7.060711 7.487715 8.599293 7.017343 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842024 4.575434 5.043269 22 C 6.694115 7.347941 1.374776 8.045182 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300363 9.217795 25 C 4.958072 4.416047 7.272915 5.643122 5.158446 26 C 9.162698 9.209861 2.517859 10.531896 10.577110 27 C 8.139447 7.623187 2.489687 9.449133 9.000413 28 C 10.357491 10.204012 3.790170 11.720519 11.585676 29 C 9.460892 8.792234 3.771919 10.754312 10.160370 30 C 10.499834 10.025135 4.287570 11.830207 11.404832 31 C 11.846391 11.243932 5.719788 13.163004 12.614899 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633937 5.486129 5.771187 34 H 2.901522 4.137678 4.799438 4.180260 5.132820 35 H 4.584570 3.871476 4.123189 5.608480 5.025928 36 H 3.394626 3.027932 5.370848 4.179793 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601855 38 H 4.050052 2.936783 4.960726 5.112928 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729489 4.830933 7.115002 4.422411 5.399647 43 H 7.615020 8.389431 2.218653 8.954000 9.638164 44 H 5.849423 4.976865 7.979398 6.433920 5.629767 45 H 9.290104 9.603850 2.749800 10.659828 10.943767 46 H 7.375215 6.662182 2.676662 8.641621 8.029255 47 H 11.289969 11.234782 4.665171 12.660982 12.614668 48 H 9.795730 8.869735 4.638924 11.036215 10.206788 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810174 2.546037 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935635 0.000000 26 C 8.869751 3.039275 11.152458 1.406630 9.066932 27 C 7.939224 3.786042 9.804907 1.406236 7.704602 28 C 9.890522 4.425342 12.258172 2.431638 9.870517 29 C 9.062486 4.970901 11.041274 2.431521 8.630782 30 C 9.985165 5.236778 12.215966 2.813365 9.678439 31 C 11.202452 6.645393 13.488748 4.245599 10.742103 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641287 3.882538 34 H 2.657526 4.649737 5.123373 6.049638 4.151638 35 H 6.444826 4.885107 5.765894 4.930418 6.573135 36 H 6.206224 5.795374 4.356477 6.425506 6.646644 37 H 7.052225 4.632258 5.965438 5.385498 7.644229 38 H 3.708629 5.720076 5.164904 5.634399 3.179709 39 H 4.730823 7.339377 3.378217 7.478978 4.353509 40 H 5.083577 8.537881 2.164787 10.008923 6.386653 41 H 5.827473 9.486576 2.146062 9.897317 5.628631 42 H 1.080815 6.996297 5.200138 8.200776 3.155580 43 H 7.676963 1.079826 9.863656 2.953201 8.538407 44 H 3.141188 8.543649 6.309086 8.499836 1.081065 45 H 9.046929 2.742508 11.397283 2.166847 9.471735 46 H 7.322317 4.049256 8.899931 2.149077 6.980641 47 H 10.751630 5.085441 13.248747 3.414299 10.791563 48 H 9.367378 5.911785 11.191991 3.414225 8.704337 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738747 4.923513 6.830786 6.159488 7.019699 34 H 7.090797 6.489009 8.302518 7.793438 8.621026 35 H 6.266230 4.728260 7.210875 5.917269 7.068630 36 H 7.719563 6.400647 8.783017 7.644614 8.758056 37 H 6.542383 5.591631 7.647412 6.848265 7.788598 38 H 6.969425 5.263552 7.814848 6.333849 7.545072 39 H 8.871734 7.076380 9.758290 8.152950 9.445472 40 H 11.181252 10.267073 12.418954 11.599734 12.619129 41 H 11.281489 9.551379 12.218451 10.634661 11.931263 42 H 9.192313 8.493033 10.294519 9.673393 10.521176 43 H 2.930335 4.329844 4.269556 5.333118 5.316152 44 H 9.628276 8.117997 10.318326 8.919585 9.998993 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335465 3.267975 0.000000 34 H 9.980527 2.630748 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708772 4.050780 2.606307 3.473612 3.496212 39 H 10.595421 4.318951 4.553418 4.597000 3.563779 40 H 13.978767 4.505826 6.160822 4.659402 6.478493 41 H 13.079232 5.806010 6.626755 6.133300 5.586611 42 H 11.785403 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723882 5.440617 5.937713 44 H 10.963281 7.016764 4.777948 5.204109 7.174550 45 H 4.590585 6.866897 5.949486 7.118372 6.728794 46 H 4.607328 5.585627 4.433172 5.980609 3.873819 47 H 2.679967 8.980219 7.720860 9.143746 8.229177 48 H 2.681645 8.063459 6.643613 8.310665 6.133723 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984414 6.176388 6.089272 4.956722 0.000000 41 H 4.539056 6.305995 4.811032 2.502579 4.303052 42 H 6.468378 7.227570 4.536045 5.386554 4.713441 43 H 6.827083 5.587030 6.720666 8.402524 9.378248 44 H 7.336752 8.394897 3.707292 4.751696 7.212175 45 H 8.028028 6.750546 7.502116 9.377107 11.220053 46 H 5.572205 4.981689 4.349464 6.058831 9.512660 47 H 9.767851 8.559973 8.846230 10.815679 13.321220 48 H 7.891023 7.263069 6.410687 8.124080 11.940116 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532959 7.671660 0.000000 44 H 5.915870 4.171001 9.359895 0.000000 45 H 11.718484 9.246820 2.268852 10.115391 0.000000 46 H 8.534107 7.940667 4.799772 7.370477 4.300816 47 H 13.268956 11.108328 4.719278 11.245609 2.455905 48 H 10.578116 10.068743 6.354239 8.872807 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864028065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000001233 -0.000000849 2 9 0.000000196 -0.000001213 -0.000000288 3 9 -0.000000069 0.000000015 -0.000000114 4 8 -0.000000127 0.000000661 0.000000261 5 7 -0.000000063 -0.000000404 0.000001027 6 7 0.000000167 0.000000013 -0.000000490 7 7 -0.000000473 -0.000000123 0.000001809 8 7 -0.000000505 -0.000000435 0.000002173 9 7 -0.000000095 0.000001660 0.000000003 10 6 -0.000000075 -0.000000037 0.000000054 11 6 0.000000152 -0.000000224 -0.000000715 12 6 -0.000000076 -0.000000493 0.000000542 13 6 -0.000000063 -0.000000077 -0.000000041 14 6 0.000000161 0.000000419 -0.000001167 15 6 0.000000165 -0.000000372 -0.000000723 16 6 0.000000234 -0.000000569 -0.000000279 17 6 -0.000000018 0.000000536 0.000000225 18 6 0.000000213 -0.000000295 -0.000000642 19 6 0.000000078 -0.000000616 -0.000000165 20 6 -0.000000025 0.000000600 0.000000060 21 6 0.000000025 -0.000001318 0.000001553 22 6 0.000000272 -0.000000896 -0.000000865 23 6 0.000000048 0.000000010 -0.000000053 24 6 -0.000000010 0.000000130 -0.000000607 25 6 -0.000000160 -0.000000148 0.000001912 26 6 0.000000000 -0.000000176 -0.000000553 27 6 0.000000010 0.000000767 -0.000000138 28 6 0.000000141 0.000000261 -0.000000499 29 6 -0.000000164 0.000001159 -0.000000041 30 6 -0.000000041 0.000000940 -0.000000302 31 6 -0.000000357 0.000001218 0.000000054 32 1 0.000000241 -0.000000670 -0.000000872 33 1 -0.000000088 -0.000000621 0.000000570 34 1 0.000000094 -0.000001127 0.000000352 35 1 0.000000085 0.000000822 -0.000001004 36 1 0.000000178 0.000000514 -0.000001195 37 1 0.000000291 0.000000259 -0.000001680 38 1 -0.000000161 0.000000491 0.000000698 39 1 -0.000000205 0.000000973 0.000000256 40 1 0.000000170 -0.000001057 -0.000000302 41 1 -0.000000165 0.000001047 0.000000185 42 1 -0.000000139 -0.000001457 0.000001461 43 1 0.000000310 -0.000001292 -0.000000850 44 1 -0.000000533 0.000000369 0.000002455 45 1 0.000000227 -0.000000699 -0.000000723 46 1 -0.000000033 0.000001005 -0.000000135 47 1 0.000000107 -0.000000001 -0.000000484 48 1 -0.000000212 0.000001685 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000699 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 0.000000054 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 3.41D-11 DEPred=-5.19D-12 R=-6.58D+00 Trust test=-6.58D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00242 0.00306 0.00477 0.00619 Eigenvalues --- 0.00676 0.00957 0.01235 0.01353 0.01460 Eigenvalues --- 0.01746 0.01836 0.01902 0.01997 0.02017 Eigenvalues --- 0.02081 0.02090 0.02108 0.02124 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02380 Eigenvalues --- 0.02444 0.02510 0.02817 0.02994 0.03794 Eigenvalues --- 0.04748 0.04885 0.05194 0.05523 0.05593 Eigenvalues --- 0.05619 0.05822 0.05973 0.06438 0.07117 Eigenvalues --- 0.07968 0.08142 0.08271 0.09419 0.12463 Eigenvalues --- 0.14448 0.15103 0.15312 0.15981 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16086 0.16115 0.16297 0.17297 Eigenvalues --- 0.18056 0.18721 0.19978 0.20882 0.21954 Eigenvalues --- 0.22393 0.22680 0.22969 0.23939 0.24048 Eigenvalues --- 0.24199 0.24387 0.24779 0.24971 0.25005 Eigenvalues --- 0.25234 0.25554 0.25763 0.25983 0.26454 Eigenvalues --- 0.26891 0.27617 0.28283 0.29162 0.30714 Eigenvalues --- 0.31499 0.31785 0.32845 0.34232 0.34428 Eigenvalues --- 0.34539 0.34654 0.34694 0.34835 0.35154 Eigenvalues --- 0.35248 0.35428 0.35465 0.35522 0.35547 Eigenvalues --- 0.35626 0.35678 0.35710 0.35940 0.36108 Eigenvalues --- 0.36145 0.40725 0.41082 0.41261 0.41899 Eigenvalues --- 0.42332 0.42674 0.43876 0.44247 0.45327 Eigenvalues --- 0.45586 0.46145 0.46513 0.46951 0.47155 Eigenvalues --- 0.47286 0.47985 0.48808 0.49378 0.50580 Eigenvalues --- 0.51482 0.53080 0.53528 0.54795 0.59432 Eigenvalues --- 0.62275 0.63521 1.25416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.67314282D-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: 0.27416 0.72584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D101 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D102 0.01102 0.00000 0.00000 0.00000 0.00000 0.01102 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13146 D105 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D106 -0.00188 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 -0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 -0.00000 0.00000 -0.00000 3.13336 D112 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.664050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797302 2.573577 2 9 0 -3.572541 -1.098417 1.758833 3 9 0 -7.054926 -1.117126 -1.393175 4 8 0 -0.881716 0.252789 -1.295750 5 7 0 -2.101984 2.062035 0.695731 6 7 0 1.546507 -1.029319 0.246038 7 7 0 -1.784169 2.764212 -0.427583 8 7 0 -3.431848 3.813251 0.716043 9 7 0 8.648443 1.035968 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253981 12 6 0 -1.422380 0.808344 0.997000 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814776 -2.554202 -0.940793 15 6 0 0.474840 -1.414757 0.869821 16 6 0 -3.985582 -0.889115 0.476966 17 6 0 -3.549152 -0.279332 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888528 -0.492208 -2.102422 21 6 0 -3.085891 2.704591 1.356701 22 6 0 2.416886 -1.384968 2.367396 23 6 0 -5.756566 -0.906213 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799581 -0.367557 26 6 0 5.139509 -0.612965 1.259004 27 6 0 4.011824 -0.108621 -0.820269 28 6 0 6.346334 -0.200632 0.711968 29 6 0 5.214501 0.305589 -1.377628 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689629 -1.183054 32 1 0 -1.540539 -2.025548 1.019923 33 1 0 -0.360864 1.019664 1.141203 34 1 0 -1.843043 0.425635 1.926031 35 1 0 -0.159449 -2.148565 -1.712271 36 1 0 -1.805394 -2.721170 -1.370688 37 1 0 -0.415387 -3.517963 -0.613606 38 1 0 -1.053942 1.213271 -1.363791 39 1 0 -2.850313 0.035663 -2.542274 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257993 -0.342884 -3.110323 42 1 0 -3.505703 2.338475 2.282918 43 1 0 3.105256 -1.444869 3.197205 44 1 0 -2.617587 4.566497 -1.129474 45 1 0 5.127187 -0.974787 2.281490 46 1 0 3.099469 -0.077132 -1.403560 47 1 0 7.255305 -0.237346 1.302324 48 1 0 5.248268 0.663008 -2.401068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021466 4.785247 6.616497 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646425 11.182985 5.224339 6.605351 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739869 12.489695 6.597836 7.740292 27 C 4.998147 8.071807 11.127366 4.929851 6.662481 28 C 6.106232 10.014291 13.596520 7.515399 8.746084 29 C 6.318845 9.435080 12.351648 6.096995 7.804798 30 C 6.798024 10.334943 13.541569 7.307084 8.782077 31 C 8.226278 11.726462 14.804284 8.530844 10.013234 32 H 2.780666 2.352571 6.087424 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806167 4.631445 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944455 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758039 44 H 8.098145 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716290 12.725066 7.100035 7.999864 46 H 4.927123 7.453822 10.207518 3.996286 6.003179 47 H 6.805362 10.871619 14.588435 8.555777 9.654738 48 H 7.141162 9.910301 12.472101 6.242332 8.097755 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644520 12.618097 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430343 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384480 6.013058 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665132 4.163523 26 C 3.756209 7.885887 9.662005 4.843434 6.866421 27 C 2.839451 6.480811 8.552753 4.846318 5.620746 28 C 4.893071 8.728914 10.569962 3.518428 7.962155 29 C 4.227582 7.478556 9.562766 3.520844 6.912360 30 C 5.089811 8.553512 10.531298 2.596289 7.990029 31 C 6.487951 9.676604 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.938999 2.744145 4.173228 9.430009 2.165857 34 H 4.053186 3.318418 3.932469 11.099040 2.198739 35 H 2.828069 5.331558 7.221396 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195732 3.518522 38 H 3.792506 1.953236 4.091459 9.708049 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404354 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400130 8.748584 7.766495 5.879981 44 H 7.109491 2.106055 2.153214 11.817477 5.001005 45 H 4.119139 8.311800 9.931415 5.643724 7.164727 46 H 2.457544 5.733732 7.892141 5.664618 4.833882 47 H 5.859465 9.680600 11.444051 3.498973 8.943350 48 H 4.855324 7.600320 9.746016 3.503353 7.231527 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719163 8.380031 6.637847 4.749049 27 C 5.236290 5.802919 7.086071 5.412158 4.131906 28 C 7.387363 7.839144 9.482210 7.717020 5.997787 29 C 6.600961 7.066811 8.355923 6.687407 5.520417 30 C 7.570069 7.998899 9.479703 7.746396 6.328626 31 C 8.947103 9.318935 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908422 8.652144 6.941511 4.881671 46 H 4.580855 5.195563 6.237607 4.655248 3.721045 47 H 8.327869 8.745794 10.467576 8.690546 6.895510 48 H 7.060714 7.487692 8.599284 7.017360 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842027 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162703 9.209864 2.517859 10.531901 10.577112 27 C 8.139441 7.623181 2.489687 9.449128 9.000407 28 C 10.357496 10.204014 3.790169 11.720523 11.585678 29 C 9.460887 8.792228 3.771919 10.754307 10.160365 30 C 10.499834 10.025133 4.287570 11.830207 11.404830 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389431 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290113 9.603855 2.749799 10.659835 10.943771 46 H 7.375204 6.662171 2.676662 8.641612 8.029246 47 H 11.289977 11.234787 4.665171 12.660988 12.614672 48 H 9.795721 8.869726 4.638924 11.036208 10.206780 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810178 2.546036 9.846379 0.000000 25 C 2.096707 7.723607 5.706736 7.935636 0.000000 26 C 8.869776 3.039276 11.152461 1.406630 9.066956 27 C 7.939202 3.786040 9.804902 1.406236 7.704576 28 C 9.890544 4.425342 12.258174 2.431638 9.870539 29 C 9.062466 4.970899 11.041269 2.431521 8.630757 30 C 9.985166 5.236777 12.215964 2.813365 9.678438 31 C 11.202452 6.645392 13.488746 4.245599 10.742101 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873203 6.152034 4.641290 3.882537 34 H 2.657526 4.649740 5.123373 6.049641 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052225 4.632257 5.965436 5.385496 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827472 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996301 5.200138 8.200781 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499836 1.081065 45 H 9.046972 2.742509 11.397288 2.166847 9.471778 46 H 7.322274 4.049254 8.899922 2.149077 6.980590 47 H 10.751664 5.085441 13.248751 3.414299 10.791598 48 H 9.367342 5.911783 11.191983 3.414225 8.704293 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155457 8.101106 7.537441 8.417937 33 H 5.738768 4.923495 6.830803 6.159474 7.019700 34 H 7.090814 6.488996 8.302533 7.793427 8.621027 35 H 6.266218 4.728272 7.210865 5.917280 7.068630 36 H 7.719552 6.400657 8.783008 7.644623 8.758056 37 H 6.542366 5.591648 7.647398 6.848279 7.788598 38 H 6.969435 5.263536 7.814857 6.333835 7.545070 39 H 8.871735 7.076373 9.758291 8.152944 9.445470 40 H 11.181257 10.267069 12.418958 11.599730 12.619129 41 H 11.281490 9.551374 12.218451 10.634655 11.931261 42 H 9.192339 8.493013 10.294541 9.673376 10.521178 43 H 2.930337 4.329841 4.269556 5.333115 5.316150 44 H 9.628301 8.117969 10.318347 8.919558 9.998991 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335465 3.267975 0.000000 34 H 9.980528 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978766 4.505826 6.160822 4.659402 6.478491 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785404 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723881 5.440619 5.937713 44 H 10.963277 7.016764 4.777948 5.204109 7.174548 45 H 4.590585 6.866893 5.949520 7.118401 6.728774 46 H 4.607328 5.585630 4.433135 5.980583 3.873846 47 H 2.679967 8.980217 7.720885 9.143768 8.229163 48 H 2.681645 8.063461 6.643587 8.310645 6.133742 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450007 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751696 7.212176 45 H 8.028010 6.750515 7.502135 9.377111 11.220060 46 H 5.572226 4.981722 4.349431 6.058820 9.512652 47 H 9.767838 8.559951 8.846245 10.815683 13.321227 48 H 7.891039 7.263094 6.410662 8.124071 11.940108 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718486 9.246864 2.268857 10.115435 0.000000 46 H 8.534098 7.940628 4.799768 7.370423 4.300816 47 H 13.268957 11.108363 4.719279 11.245645 2.455906 48 H 10.578109 10.068710 6.354235 8.872759 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864916475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2799 2547. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2288 79. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000001213 -0.000000901 2 9 0.000000196 -0.000001209 -0.000000299 3 9 0.000000037 0.000000035 -0.000000090 4 8 -0.000000098 0.000000531 0.000000217 5 7 -0.000000195 -0.000000591 0.000001287 6 7 0.000000036 0.000000008 -0.000000566 7 7 -0.000000232 0.000000099 0.000001400 8 7 -0.000000257 -0.000000778 0.000002154 9 7 -0.000000217 0.000001614 0.000000064 10 6 0.000000026 -0.000000089 0.000000013 11 6 0.000000166 -0.000000217 -0.000000679 12 6 -0.000000004 -0.000000691 0.000000529 13 6 0.000000027 -0.000000042 0.000000020 14 6 0.000000178 0.000000388 -0.000001169 15 6 0.000000206 -0.000000378 -0.000000701 16 6 0.000000067 -0.000000629 -0.000000120 17 6 -0.000000108 0.000000554 0.000000074 18 6 0.000000112 -0.000000289 -0.000000618 19 6 0.000000110 -0.000000597 -0.000000213 20 6 -0.000000105 0.000000579 0.000000093 21 6 -0.000000270 -0.000000834 0.000001561 22 6 0.000000250 -0.000000972 -0.000000729 23 6 0.000000000 0.000000000 -0.000000057 24 6 0.000000117 0.000000101 -0.000000405 25 6 -0.000000449 -0.000000033 0.000002140 26 6 0.000000221 -0.000000128 -0.000000552 27 6 -0.000000063 0.000000797 -0.000000321 28 6 0.000000026 0.000000266 -0.000000509 29 6 0.000000002 0.000001177 -0.000000089 30 6 -0.000000027 0.000000893 -0.000000158 31 6 -0.000000226 0.000001273 -0.000000031 32 1 0.000000237 -0.000000652 -0.000000869 33 1 -0.000000018 -0.000000594 0.000000574 34 1 0.000000056 -0.000001132 0.000000373 35 1 0.000000092 0.000000833 -0.000001012 36 1 0.000000161 0.000000508 -0.000001202 37 1 0.000000283 0.000000265 -0.000001678 38 1 -0.000000212 0.000000600 0.000000715 39 1 -0.000000148 0.000000999 0.000000225 40 1 0.000000189 -0.000001051 -0.000000320 41 1 -0.000000155 0.000001052 0.000000185 42 1 -0.000000073 -0.000001469 0.000001392 43 1 0.000000326 -0.000001302 -0.000000846 44 1 -0.000000492 0.000000296 0.000002474 45 1 0.000000198 -0.000000652 -0.000000738 46 1 -0.000000114 0.000000972 -0.000000184 47 1 0.000000057 0.000000033 -0.000000502 48 1 -0.000000228 0.000001667 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000695 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 0.000000023 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 2.05D-11 DEPred=-1.66D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00094 0.00242 0.00322 0.00481 0.00582 Eigenvalues --- 0.00692 0.00956 0.01232 0.01352 0.01461 Eigenvalues --- 0.01746 0.01827 0.01899 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02108 0.02125 0.02130 Eigenvalues --- 0.02134 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02376 Eigenvalues --- 0.02444 0.02512 0.02810 0.02975 0.03794 Eigenvalues --- 0.04753 0.04882 0.05196 0.05524 0.05597 Eigenvalues --- 0.05618 0.05812 0.05940 0.06440 0.07109 Eigenvalues --- 0.07976 0.08147 0.08265 0.09410 0.12442 Eigenvalues --- 0.14445 0.15015 0.15302 0.15978 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16019 0.16084 0.16112 0.16276 0.17298 Eigenvalues --- 0.18079 0.18692 0.19867 0.20601 0.21955 Eigenvalues --- 0.22391 0.22666 0.22963 0.23919 0.24045 Eigenvalues --- 0.24198 0.24395 0.24777 0.24964 0.25005 Eigenvalues --- 0.25239 0.25552 0.25769 0.25979 0.26460 Eigenvalues --- 0.26926 0.27606 0.28259 0.29141 0.30717 Eigenvalues --- 0.31517 0.31762 0.32660 0.34251 0.34426 Eigenvalues --- 0.34539 0.34652 0.34693 0.34828 0.35145 Eigenvalues --- 0.35218 0.35430 0.35456 0.35517 0.35540 Eigenvalues --- 0.35630 0.35702 0.35714 0.35937 0.36089 Eigenvalues --- 0.36108 0.40757 0.41080 0.41249 0.41915 Eigenvalues --- 0.42390 0.42678 0.43913 0.44160 0.45306 Eigenvalues --- 0.45577 0.46163 0.46566 0.46852 0.47145 Eigenvalues --- 0.47177 0.47956 0.48714 0.49412 0.50794 Eigenvalues --- 0.51479 0.53076 0.53478 0.54791 0.59371 Eigenvalues --- 0.62310 0.63398 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.74575617D-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: 0.74463 0.25537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 0.00000 -0.00000 2.54652 R5 2.67171 0.00000 -0.00000 0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 -0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R28 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 -0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 -0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 -0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A4 1.90586 -0.00000 -0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 -0.00000 0.00000 0.00000 2.27689 A6 1.96429 -0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 0.00000 0.00000 -0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 -0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 -0.00000 -0.00000 0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 0.00000 0.00000 1.89847 A20 1.87013 0.00000 -0.00000 0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 -0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 -0.00000 0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 -0.00000 0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 -0.00000 0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 -0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 -0.00000 0.00000 1.89661 A35 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 -0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 -0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 -0.00000 0.00000 -0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 -0.00000 0.00000 2.08106 A40 2.04033 0.00000 0.00000 -0.00000 0.00000 2.04033 A41 2.16179 -0.00000 -0.00000 0.00000 -0.00000 2.16179 A42 2.13309 -0.00000 -0.00000 0.00000 0.00000 2.13309 A43 2.05665 -0.00000 -0.00000 0.00000 -0.00000 2.05665 A44 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09342 A45 1.99805 -0.00000 -0.00000 0.00000 -0.00000 1.99805 A46 2.07510 0.00000 -0.00000 0.00000 -0.00000 2.07510 A47 2.21002 -0.00000 0.00000 -0.00000 0.00000 2.21002 A48 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 -0.00000 0.00000 -0.00000 0.00000 2.11220 A50 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 -0.00000 0.00000 -0.00000 2.06849 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 0.00000 0.00000 0.00000 0.00000 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D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.701602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797304 2.573575 2 9 0 -3.572541 -1.098418 1.758832 3 9 0 -7.054926 -1.117124 -1.393175 4 8 0 -0.881716 0.252790 -1.295750 5 7 0 -2.101984 2.062034 0.695733 6 7 0 1.546507 -1.029319 0.246037 7 7 0 -1.784169 2.764212 -0.427580 8 7 0 -3.431847 3.813251 0.716047 9 7 0 8.648443 1.035967 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253979 12 6 0 -1.422380 0.808343 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814776 -2.554201 -0.940795 15 6 0 0.474840 -1.414758 0.869820 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549152 -0.279331 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114226 0.205051 20 6 0 -4.888528 -0.492205 -2.102422 21 6 0 -3.085891 2.704590 1.356704 22 6 0 2.416886 -1.384969 2.367395 23 6 0 -5.756567 -0.906211 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367553 26 6 0 5.139507 -0.612955 1.259007 27 6 0 4.011826 -0.108631 -0.820273 28 6 0 6.346332 -0.200622 0.711971 29 6 0 5.214503 0.305579 -1.377632 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689627 -1.183055 32 1 0 -1.540539 -2.025548 1.019921 33 1 0 -0.360864 1.019663 1.141204 34 1 0 -1.843043 0.425634 1.926031 35 1 0 -0.159449 -2.148563 -1.712273 36 1 0 -1.805395 -2.721169 -1.370691 37 1 0 -0.415387 -3.517962 -0.613609 38 1 0 -1.053943 1.213273 -1.363790 39 1 0 -2.850314 0.035665 -2.542273 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257993 -0.342881 -3.110323 42 1 0 -3.505703 2.338473 2.282921 43 1 0 3.105256 -1.444872 3.197204 44 1 0 -2.617587 4.566498 -1.129469 45 1 0 5.127183 -0.974769 2.281497 46 1 0 3.099472 -0.077149 -1.403566 47 1 0 7.255302 -0.237328 1.302330 48 1 0 5.248272 0.662990 -2.401074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021466 4.785247 6.616496 2.806311 1.362311 8 N 7.242399 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568623 11.049828 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743368 2.973099 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605351 25 C 7.163130 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739868 12.489694 6.597834 7.740286 27 C 4.998147 8.071809 11.127367 4.929854 6.662487 28 C 6.106232 10.014290 13.596519 7.515397 8.746080 29 C 6.318845 9.435082 12.351649 6.096997 7.804804 30 C 6.798024 10.334943 13.541569 7.307085 8.782078 31 C 8.226278 11.726462 14.804284 8.530844 10.013235 32 H 2.780666 2.352572 6.087425 3.314696 4.138677 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489176 3.115001 5.218918 37 H 3.806168 4.631445 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944454 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758039 44 H 8.098145 6.430046 7.215475 4.652846 3.141583 45 H 4.459172 8.716288 12.725065 7.100032 7.999854 46 H 4.927123 7.453825 10.207520 3.996291 6.003191 47 H 6.805362 10.871617 14.588434 8.555775 9.654730 48 H 7.141162 9.910304 12.472103 6.242335 8.097765 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644521 12.618098 0.000000 10 C 3.241954 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413838 1.555442 13 C 4.693936 3.474173 4.460851 11.858895 1.542539 14 C 3.051146 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291303 5.304220 14.260784 3.879714 20 C 6.871204 4.800666 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226322 3.629876 22 C 2.320389 6.532722 7.997257 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665134 4.163523 26 C 3.756210 7.885881 9.661999 4.843434 6.866420 27 C 2.839451 6.480818 8.552761 4.846318 5.620749 28 C 4.893071 8.728910 10.569957 3.518427 7.962153 29 C 4.227582 7.478562 9.562774 3.520844 6.912362 30 C 5.089811 8.553513 10.531299 2.596289 7.990029 31 C 6.487951 9.676605 11.657068 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.938999 2.744145 4.173227 9.430009 2.165857 34 H 4.053186 3.318418 3.932469 11.099040 2.198739 35 H 2.828069 5.331558 7.221396 9.366155 2.847007 36 H 4.087959 5.565906 7.049714 11.111861 2.785796 37 H 3.283499 6.432253 8.038265 10.195731 3.518522 38 H 3.792506 1.953237 4.091460 9.708049 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123008 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404354 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400130 8.748583 7.766496 5.879981 44 H 7.109491 2.106055 2.153214 11.817478 5.001005 45 H 4.119139 8.311791 9.931403 5.643724 7.164724 46 H 2.457543 5.733745 7.892155 5.664618 4.833886 47 H 5.859466 9.680592 11.444041 3.498973 8.943348 48 H 4.855324 7.600331 9.746028 3.503353 7.231530 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719159 8.380030 6.637849 4.749049 27 C 5.236289 5.802924 7.086073 5.412155 4.131906 28 C 7.387363 7.839141 9.482209 7.717022 5.997787 29 C 6.600961 7.066815 8.355925 6.687404 5.520417 30 C 7.570069 7.998899 9.479703 7.746396 6.328626 31 C 8.947102 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908415 8.652142 6.941516 4.881671 46 H 4.580854 5.195571 6.237610 4.655242 3.721044 47 H 8.327869 8.745788 10.467575 8.690550 6.895510 48 H 7.060713 7.487699 8.599286 7.017355 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842026 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162702 9.209863 2.517859 10.531900 10.577111 27 C 8.139443 7.623182 2.489687 9.449130 9.000408 28 C 10.357495 10.204013 3.790169 11.720522 11.585677 29 C 9.460888 8.792229 3.771919 10.754309 10.160366 30 C 10.499834 10.025134 4.287570 11.830207 11.404830 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315316 5.529672 5.601853 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830933 7.115005 4.422411 5.399646 43 H 7.615021 8.389431 2.218653 8.954001 9.638163 44 H 5.849423 4.976865 7.979399 6.433921 5.629768 45 H 9.290111 9.603853 2.749799 10.659834 10.943769 46 H 7.375207 6.662173 2.676662 8.641615 8.029248 47 H 11.289975 11.234785 4.665171 12.660986 12.614670 48 H 9.795724 8.869728 4.638924 11.036210 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810178 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935636 0.000000 26 C 8.869770 3.039276 11.152460 1.406630 9.066950 27 C 7.939208 3.786040 9.804903 1.406236 7.704583 28 C 9.890539 4.425342 12.258173 2.431638 9.870533 29 C 9.062472 4.970900 11.041270 2.431521 8.630764 30 C 9.985167 5.236777 12.215965 2.813365 9.678439 31 C 11.202452 6.645392 13.488746 4.245598 10.742102 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641290 3.882537 34 H 2.657526 4.649739 5.123373 6.049641 4.151638 35 H 6.444825 4.885107 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708629 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897315 5.628631 42 H 1.080815 6.996300 5.200138 8.200780 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499836 1.081065 45 H 9.046961 2.742509 11.397287 2.166847 9.471767 46 H 7.322286 4.049255 8.899924 2.149077 6.980604 47 H 10.751656 5.085441 13.248750 3.414299 10.791589 48 H 9.367352 5.911783 11.191985 3.414225 8.704306 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738763 4.923501 6.830799 6.159478 7.019700 34 H 7.090810 6.489000 8.302529 7.793431 8.621028 35 H 6.266221 4.728269 7.210868 5.917277 7.068630 36 H 7.719555 6.400654 8.783010 7.644620 8.758056 37 H 6.542370 5.591643 7.647401 6.848275 7.788598 38 H 6.969432 5.263540 7.814854 6.333839 7.545070 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181256 10.267070 12.418957 11.599731 12.619129 41 H 11.281489 9.551375 12.218451 10.634656 11.931261 42 H 9.192333 8.493019 10.294536 9.673381 10.521178 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628295 8.117977 10.318342 8.919566 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335466 3.267975 0.000000 34 H 9.980528 2.630748 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473612 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978766 4.505827 6.160822 4.659402 6.478491 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785405 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723881 5.440618 5.937713 44 H 10.963278 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866894 5.949512 7.118394 6.728779 46 H 4.607328 5.585629 4.433145 5.980590 3.873838 47 H 2.679967 8.980217 7.720879 9.143763 8.229166 48 H 2.681645 8.063461 6.643595 8.310651 6.133736 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751696 7.212176 45 H 8.028015 6.750523 7.502130 9.377110 11.220059 46 H 5.572220 4.981713 4.349439 6.058823 9.512654 47 H 9.767841 8.559956 8.846241 10.815681 13.321225 48 H 7.891035 7.263087 6.410669 8.124073 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718485 9.246853 2.268856 10.115423 0.000000 46 H 8.534100 7.940639 4.799769 7.370437 4.300816 47 H 13.268956 11.108354 4.719279 11.245636 2.455906 48 H 10.578110 10.068720 6.354236 8.872772 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864747493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000316 -0.000001208 -0.000000886 2 9 0.000000200 -0.000001213 -0.000000279 3 9 0.000000013 0.000000029 -0.000000095 4 8 -0.000000107 0.000000564 0.000000224 5 7 -0.000000139 -0.000000560 0.000001181 6 7 0.000000148 0.000000025 -0.000000555 7 7 -0.000000301 0.000000033 0.000001547 8 7 -0.000000324 -0.000000658 0.000002120 9 7 -0.000000196 0.000001624 0.000000050 10 6 -0.000000003 -0.000000065 0.000000031 11 6 0.000000153 -0.000000216 -0.000000700 12 6 -0.000000031 -0.000000617 0.000000528 13 6 0.000000007 -0.000000051 -0.000000011 14 6 0.000000171 0.000000388 -0.000001174 15 6 0.000000143 -0.000000402 -0.000000666 16 6 0.000000107 -0.000000609 -0.000000174 17 6 -0.000000091 0.000000546 0.000000117 18 6 0.000000182 -0.000000284 -0.000000584 19 6 0.000000100 -0.000000604 -0.000000197 20 6 -0.000000081 0.000000585 0.000000093 21 6 -0.000000170 -0.000000971 0.000001559 22 6 0.000000261 -0.000000945 -0.000000819 23 6 0.000000018 0.000000008 -0.000000069 24 6 0.000000042 0.000000119 -0.000000505 25 6 -0.000000393 -0.000000064 0.000002099 26 6 0.000000057 -0.000000167 -0.000000549 27 6 -0.000000048 0.000000766 -0.000000201 28 6 0.000000064 0.000000210 -0.000000354 29 6 -0.000000214 0.000001161 -0.000000129 30 6 -0.000000089 0.000000904 -0.000000221 31 6 -0.000000047 0.000001328 -0.000000096 32 1 0.000000241 -0.000000657 -0.000000868 33 1 -0.000000039 -0.000000606 0.000000575 34 1 0.000000066 -0.000001133 0.000000368 35 1 0.000000094 0.000000833 -0.000001013 36 1 0.000000165 0.000000509 -0.000001199 37 1 0.000000286 0.000000260 -0.000001676 38 1 -0.000000201 0.000000570 0.000000713 39 1 -0.000000163 0.000000992 0.000000234 40 1 0.000000183 -0.000001053 -0.000000314 41 1 -0.000000158 0.000001050 0.000000187 42 1 -0.000000099 -0.000001470 0.000001428 43 1 0.000000306 -0.000001301 -0.000000863 44 1 -0.000000501 0.000000312 0.000002471 45 1 0.000000224 -0.000000661 -0.000000737 46 1 -0.000000066 0.000000987 -0.000000166 47 1 0.000000117 0.000000025 -0.000000485 48 1 -0.000000202 0.000001686 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000014 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -4.09D-12 DEPred=-1.70D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00306 0.00477 0.00599 Eigenvalues --- 0.00684 0.00957 0.01237 0.01350 0.01460 Eigenvalues --- 0.01746 0.01831 0.01900 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02380 Eigenvalues --- 0.02444 0.02510 0.02814 0.02979 0.03794 Eigenvalues --- 0.04752 0.04887 0.05198 0.05524 0.05596 Eigenvalues --- 0.05617 0.05814 0.05952 0.06437 0.07116 Eigenvalues --- 0.07985 0.08143 0.08276 0.09416 0.12454 Eigenvalues --- 0.14450 0.15081 0.15305 0.15981 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16009 Eigenvalues --- 0.16018 0.16088 0.16113 0.16278 0.17303 Eigenvalues --- 0.18069 0.18709 0.19894 0.20729 0.21956 Eigenvalues --- 0.22393 0.22678 0.22986 0.23930 0.24055 Eigenvalues --- 0.24204 0.24392 0.24787 0.24972 0.25005 Eigenvalues --- 0.25234 0.25560 0.25765 0.25984 0.26455 Eigenvalues --- 0.26915 0.27595 0.28268 0.29155 0.30723 Eigenvalues --- 0.31517 0.31785 0.32855 0.34252 0.34428 Eigenvalues --- 0.34538 0.34653 0.34690 0.34833 0.35152 Eigenvalues --- 0.35240 0.35431 0.35468 0.35521 0.35543 Eigenvalues --- 0.35628 0.35685 0.35712 0.35943 0.36111 Eigenvalues --- 0.36120 0.40788 0.41067 0.41294 0.41921 Eigenvalues --- 0.42353 0.42672 0.43881 0.44214 0.45300 Eigenvalues --- 0.45574 0.46145 0.46527 0.46884 0.47158 Eigenvalues --- 0.47180 0.47942 0.48756 0.49364 0.50731 Eigenvalues --- 0.51480 0.53051 0.53490 0.54776 0.59386 Eigenvalues --- 0.62292 0.63477 1.25492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.44268503D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.85163512D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 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-0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.488726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797300 2.573578 2 9 0 -3.572542 -1.098416 1.758833 3 9 0 -7.054926 -1.117127 -1.393175 4 8 0 -0.881715 0.252789 -1.295750 5 7 0 -2.101984 2.062035 0.695730 6 7 0 1.546507 -1.029319 0.246039 7 7 0 -1.784169 2.764212 -0.427584 8 7 0 -3.431849 3.813251 0.716041 9 7 0 8.648442 1.035968 -1.643971 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253982 12 6 0 -1.422380 0.808345 0.997000 13 6 0 -3.056919 -0.468014 -0.479523 14 6 0 -0.814775 -2.554202 -0.940791 15 6 0 0.474840 -1.414756 0.869822 16 6 0 -3.985583 -0.889114 0.476966 17 6 0 -3.549152 -0.279334 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888527 -0.492209 -2.102423 21 6 0 -3.085892 2.704592 1.356699 22 6 0 2.416886 -1.384966 2.367397 23 6 0 -5.756566 -0.906214 -1.100431 24 6 0 3.952182 -0.572674 0.505852 25 6 0 -2.612487 3.799581 -0.367559 26 6 0 5.139510 -0.612973 1.259001 27 6 0 4.011823 -0.108614 -0.820267 28 6 0 6.346335 -0.200639 0.711965 29 6 0 5.214500 0.305596 -1.377626 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689629 -1.183055 32 1 0 -1.540539 -2.025547 1.019924 33 1 0 -0.360864 1.019665 1.141203 34 1 0 -1.843043 0.425637 1.926031 35 1 0 -0.159449 -2.148565 -1.712269 36 1 0 -1.805394 -2.721170 -1.370687 37 1 0 -0.415387 -3.517963 -0.613603 38 1 0 -1.053942 1.213271 -1.363791 39 1 0 -2.850313 0.035661 -2.542274 40 1 0 -6.007808 -1.438518 0.982795 41 1 0 -5.257992 -0.342887 -3.110324 42 1 0 -3.505705 2.338476 2.282916 43 1 0 3.105256 -1.444866 3.197206 44 1 0 -2.617588 4.566496 -1.129476 45 1 0 5.127189 -0.974801 2.281486 46 1 0 3.099466 -0.077120 -1.403555 47 1 0 7.255308 -0.237359 1.302319 48 1 0 5.248265 0.663020 -2.401064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245177 2.954390 0.000000 6 N 2.575824 5.338350 8.756676 3.149155 4.803143 7 N 6.021466 4.785246 6.616497 2.806311 1.362311 8 N 7.242399 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852271 9.568622 11.049827 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743368 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438774 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041084 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014540 5.039114 24 C 4.000227 7.646426 11.182984 5.224339 6.605352 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739871 12.489695 6.597837 7.740296 27 C 4.998146 8.071806 11.127365 4.929849 6.662477 28 C 6.106232 10.014292 13.596520 7.515399 8.746088 29 C 6.318845 9.435079 12.351647 6.096994 7.804795 30 C 6.798024 10.334943 13.541568 7.307084 8.782077 31 C 8.226278 11.726462 14.804283 8.530843 10.013234 32 H 2.780666 2.352572 6.087424 3.314696 4.138677 33 H 3.351197 3.896486 7.469900 2.607321 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980017 6.979490 2.541979 5.225042 36 H 4.791937 3.943353 5.489175 3.115001 5.218917 37 H 3.806168 4.631445 7.103183 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498189 42 H 5.944455 3.477262 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242165 6.758039 44 H 8.098145 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716293 12.725066 7.100037 7.999871 46 H 4.927122 7.453820 10.207517 3.996282 6.003172 47 H 6.805362 10.871621 14.588436 8.555779 9.654744 48 H 7.141162 9.910299 12.472100 6.242329 8.097749 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644520 12.618098 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474172 4.460850 11.858895 1.542539 14 C 3.051146 5.430343 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740888 12.954648 2.585443 17 C 5.533624 3.768198 4.793576 12.269027 2.560083 18 C 1.384480 6.013059 7.771457 6.883838 4.469130 19 C 6.874682 5.291304 5.304219 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630666 3.857876 21 C 6.052667 2.209458 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665133 4.163523 26 C 3.756209 7.885891 9.662011 4.843435 6.866423 27 C 2.839452 6.480807 8.552749 4.846318 5.620745 28 C 4.893071 8.728918 10.569967 3.518428 7.962156 29 C 4.227582 7.478552 9.562763 3.520844 6.912359 30 C 5.089811 8.553513 10.531299 2.596289 7.990029 31 C 6.487951 9.676604 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.939000 2.744145 4.173228 9.430009 2.165857 34 H 4.053187 3.318418 3.932469 11.099040 2.198739 35 H 2.828068 5.331558 7.221395 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283498 6.432253 8.038264 10.195732 3.518522 38 H 3.792506 1.953236 4.091459 9.708049 1.947488 39 H 5.314216 3.612972 5.022449 11.577086 2.721304 40 H 7.601180 6.123008 5.855579 15.093994 4.741088 41 H 7.618240 5.377602 5.937117 14.051347 4.728106 42 H 6.404354 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400129 8.748583 7.766495 5.879981 44 H 7.109491 2.106055 2.153214 11.817477 5.001005 45 H 4.119138 8.311808 9.931424 5.643725 7.164729 46 H 2.457544 5.733723 7.892132 5.664618 4.833879 47 H 5.859465 9.680606 11.444058 3.498973 8.943352 48 H 4.855324 7.600314 9.746008 3.503353 7.231524 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588183 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171818 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211779 6.555222 24 C 4.958862 5.570849 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292135 6.628041 6.184821 26 C 6.195006 6.719166 8.380032 6.637844 4.749048 27 C 5.236290 5.802916 7.086070 5.412160 4.131907 28 C 7.387363 7.839147 9.482211 7.717018 5.997787 29 C 6.600961 7.066809 8.355922 6.687408 5.520417 30 C 7.570068 7.998899 9.479703 7.746396 6.328626 31 C 8.947102 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416545 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908428 8.652146 6.941507 4.881670 46 H 4.580855 5.195557 6.237605 4.655252 3.721045 47 H 8.327868 8.745798 10.467578 8.690544 6.895510 48 H 7.060714 7.487688 8.599282 7.017363 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351853 6.842028 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846500 1.474391 9.300364 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209864 2.517859 10.531902 10.577112 27 C 8.139440 7.623179 2.489687 9.449127 9.000406 28 C 10.357497 10.204014 3.790169 11.720524 11.585678 29 C 9.460886 8.792227 3.771919 10.754306 10.160363 30 C 10.499834 10.025133 4.287570 11.830206 11.404830 31 C 11.846390 11.243929 5.719788 13.163003 12.614896 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771188 34 H 2.901523 4.137678 4.799442 4.180260 5.132821 35 H 4.584568 3.871473 4.123187 5.608477 5.025925 36 H 3.394624 3.027931 5.370847 4.179790 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601852 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115007 4.422410 5.399646 43 H 7.615022 8.389430 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629768 45 H 9.290115 9.603856 2.749799 10.659837 10.943771 46 H 7.375202 6.662168 2.676662 8.641611 8.029244 47 H 11.289978 11.234787 4.665171 12.660989 12.614672 48 H 9.795720 8.869724 4.638924 11.036206 10.206778 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723607 5.706737 7.935637 0.000000 26 C 8.869781 3.039276 11.152461 1.406630 9.066962 27 C 7.939198 3.786040 9.804901 1.406236 7.704571 28 C 9.890549 4.425342 12.258174 2.431638 9.870543 29 C 9.062462 4.970899 11.041268 2.431521 8.630753 30 C 9.985167 5.236777 12.215964 2.813365 9.678438 31 C 11.202452 6.645392 13.488746 4.245599 10.742101 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641291 3.882538 34 H 2.657527 4.649740 5.123374 6.049642 4.151638 35 H 6.444825 4.885106 5.765891 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052224 4.632257 5.965436 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339375 3.378217 7.478975 4.353509 40 H 5.083577 8.537884 2.164787 10.008924 6.386654 41 H 5.827473 9.486575 2.146062 9.897314 5.628632 42 H 1.080815 6.996301 5.200138 8.200782 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499837 1.081065 45 H 9.046981 2.742509 11.397289 2.166847 9.471787 46 H 7.322266 4.049254 8.899921 2.149077 6.980581 47 H 10.751672 5.085441 13.248752 3.414299 10.791605 48 H 9.367336 5.911782 11.191982 3.414225 8.704285 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432235 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738772 4.923492 6.830806 6.159471 7.019700 34 H 7.090818 6.488993 8.302535 7.793425 8.621028 35 H 6.266216 4.728274 7.210864 5.917281 7.068630 36 H 7.719550 6.400658 8.783007 7.644624 8.758056 37 H 6.542362 5.591650 7.647395 6.848281 7.788598 38 H 6.969438 5.263533 7.814859 6.333833 7.545070 39 H 8.871736 7.076371 9.758291 8.152943 9.445469 40 H 11.181258 10.267068 12.418959 11.599729 12.619129 41 H 11.281490 9.551373 12.218451 10.634654 11.931260 42 H 9.192344 8.493010 10.294546 9.673372 10.521178 43 H 2.930337 4.329840 4.269557 5.333115 5.316150 44 H 9.628306 8.117965 10.318352 8.919554 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335466 3.267975 0.000000 34 H 9.980528 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268555 4.764266 0.000000 36 H 10.041472 2.503809 4.731819 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708769 4.050780 2.606307 3.473611 3.496212 39 H 10.595418 4.318951 4.553418 4.597001 3.563776 40 H 13.978766 4.505826 6.160822 4.659402 6.478491 41 H 13.079228 5.806010 6.626756 6.133300 5.586607 42 H 11.785405 4.949921 3.596219 2.559446 6.876952 43 H 6.654411 5.163444 4.723881 5.440619 5.937713 44 H 10.963277 7.016764 4.777948 5.204110 7.174548 45 H 4.590585 6.866892 5.949527 7.118407 6.728770 46 H 4.607328 5.585631 4.433128 5.980578 3.873851 47 H 2.679967 8.980216 7.720890 9.143772 8.229160 48 H 2.681645 8.063462 6.643582 8.310641 6.133745 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172474 4.719839 2.450007 0.000000 40 H 4.984411 6.176386 6.089272 4.956722 0.000000 41 H 4.539053 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536044 5.386553 4.713440 43 H 6.827084 5.587032 6.720663 8.402523 9.378251 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028006 6.750508 7.502139 9.377112 11.220062 46 H 5.572229 4.981728 4.349425 6.058817 9.512650 47 H 9.767835 8.559946 8.846248 10.815683 13.321228 48 H 7.891042 7.263098 6.410658 8.124068 11.940107 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915871 4.171001 9.359892 0.000000 45 H 11.718486 9.246873 2.268858 10.115443 0.000000 46 H 8.534096 7.940621 4.799767 7.370413 4.300816 47 H 13.268957 11.108370 4.719279 11.245653 2.455906 48 H 10.578107 10.068704 6.354234 8.872750 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865097613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3591 805. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2433 769. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000326 -0.000001210 -0.000000892 2 9 0.000000191 -0.000001213 -0.000000278 3 9 -0.000000024 0.000000025 -0.000000103 4 8 -0.000000134 0.000000584 0.000000219 5 7 -0.000000145 -0.000000469 0.000001058 6 7 0.000000178 0.000000028 -0.000000538 7 7 -0.000000350 -0.000000019 0.000001688 8 7 -0.000000414 -0.000000557 0.000002122 9 7 -0.000000139 0.000001645 0.000000023 10 6 -0.000000014 -0.000000070 0.000000062 11 6 0.000000126 -0.000000191 -0.000000695 12 6 -0.000000046 -0.000000562 0.000000527 13 6 -0.000000019 -0.000000064 -0.000000064 14 6 0.000000173 0.000000369 -0.000001187 15 6 0.000000123 -0.000000415 -0.000000663 16 6 0.000000155 -0.000000596 -0.000000197 17 6 -0.000000061 0.000000548 0.000000171 18 6 0.000000209 -0.000000272 -0.000000541 19 6 0.000000089 -0.000000610 -0.000000178 20 6 -0.000000066 0.000000591 0.000000083 21 6 -0.000000045 -0.000001128 0.000001596 22 6 0.000000261 -0.000000946 -0.000000861 23 6 0.000000046 0.000000014 -0.000000070 24 6 0.000000025 0.000000135 -0.000000554 25 6 -0.000000302 -0.000000128 0.000002035 26 6 0.000000033 -0.000000159 -0.000000577 27 6 -0.000000001 0.000000761 -0.000000173 28 6 0.000000072 0.000000235 -0.000000387 29 6 -0.000000191 0.000001137 -0.000000086 30 6 -0.000000055 0.000000930 -0.000000280 31 6 -0.000000230 0.000001260 -0.000000004 32 1 0.000000259 -0.000000655 -0.000000866 33 1 -0.000000065 -0.000000616 0.000000575 34 1 0.000000068 -0.000001133 0.000000357 35 1 0.000000093 0.000000835 -0.000001011 36 1 0.000000172 0.000000509 -0.000001198 37 1 0.000000285 0.000000256 -0.000001677 38 1 -0.000000186 0.000000558 0.000000700 39 1 -0.000000170 0.000000991 0.000000242 40 1 0.000000180 -0.000001056 -0.000000308 41 1 -0.000000164 0.000001051 0.000000186 42 1 -0.000000123 -0.000001453 0.000001446 43 1 0.000000302 -0.000001305 -0.000000870 44 1 -0.000000515 0.000000335 0.000002466 45 1 0.000000231 -0.000000643 -0.000000720 46 1 -0.000000045 0.000000971 -0.000000169 47 1 0.000000104 0.000000041 -0.000000482 48 1 -0.000000196 0.000001662 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002466 RMS 0.000000695 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 0.000000026 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 55 Trust test= 0.00D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00317 0.00479 0.00582 Eigenvalues --- 0.00692 0.00957 0.01232 0.01350 0.01461 Eigenvalues --- 0.01746 0.01825 0.01899 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02377 Eigenvalues --- 0.02444 0.02512 0.02811 0.02968 0.03794 Eigenvalues --- 0.04749 0.04886 0.05199 0.05524 0.05597 Eigenvalues --- 0.05617 0.05810 0.05941 0.06439 0.07113 Eigenvalues --- 0.07958 0.08145 0.08272 0.09409 0.12431 Eigenvalues --- 0.14425 0.15037 0.15299 0.15982 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16020 0.16082 0.16116 0.16287 0.17301 Eigenvalues --- 0.18073 0.18687 0.19827 0.20612 0.21954 Eigenvalues --- 0.22389 0.22671 0.22964 0.23922 0.24050 Eigenvalues --- 0.24195 0.24391 0.24780 0.24970 0.25006 Eigenvalues --- 0.25240 0.25540 0.25763 0.25986 0.26463 Eigenvalues --- 0.26925 0.27585 0.28255 0.29155 0.30723 Eigenvalues --- 0.31534 0.31778 0.32768 0.34169 0.34427 Eigenvalues --- 0.34539 0.34654 0.34693 0.34826 0.35153 Eigenvalues --- 0.35245 0.35429 0.35470 0.35519 0.35546 Eigenvalues --- 0.35627 0.35681 0.35713 0.35945 0.36105 Eigenvalues --- 0.36112 0.40743 0.41064 0.41306 0.41887 Eigenvalues --- 0.42355 0.42667 0.43859 0.44213 0.45313 Eigenvalues --- 0.45581 0.46137 0.46472 0.46923 0.47156 Eigenvalues --- 0.47201 0.47970 0.48810 0.49388 0.50602 Eigenvalues --- 0.51483 0.53092 0.53512 0.54774 0.59353 Eigenvalues --- 0.62134 0.63439 1.25376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.01420139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01684576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65815 -0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 -0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.20900 -0.00000 0.00000 -0.00000 -0.00000 2.20900 A57 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A59 2.25057 -0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A65 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 -0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A78 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A80 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D2 3.11544 0.00000 0.00000 0.00000 0.00000 3.11544 D3 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D4 3.13420 -0.00000 0.00000 0.00001 0.00001 3.13421 D5 -2.78673 0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 -0.00000 0.00000 -0.00000 -0.00000 -0.70916 D7 1.41679 -0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 -0.00000 0.00000 0.00000 0.00000 3.11943 D9 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D10 -0.99455 -0.00000 0.00000 0.00000 0.00000 -0.99454 D11 1.09369 0.00000 0.00000 0.00000 0.00000 1.09369 D12 -3.13108 -0.00000 0.00000 0.00000 0.00000 -3.13108 D13 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 D14 -2.07444 0.00000 0.00000 0.00000 0.00000 -2.07444 D15 -0.01603 0.00000 0.00000 0.00000 0.00000 -0.01602 D16 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.12139 0.00000 0.00000 -0.00000 -0.00000 -3.12139 D19 0.02645 -0.00000 0.00000 -0.00000 -0.00000 0.02645 D20 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D21 -3.11413 -0.00000 0.00000 -0.00000 -0.00000 -3.11414 D22 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D23 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D25 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D26 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D27 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D28 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91058 -0.00000 0.00000 0.00000 0.00000 -0.91057 D31 1.26166 0.00000 0.00000 0.00000 0.00000 1.26167 D32 -2.97388 -0.00000 0.00000 0.00000 0.00000 -2.97388 D33 -2.97828 -0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.80604 0.00000 0.00000 0.00000 0.00000 -0.80604 D35 1.24160 -0.00000 0.00000 0.00000 0.00000 1.24160 D36 1.18370 -0.00000 0.00000 0.00000 0.00000 1.18370 D37 -2.92724 0.00000 0.00000 0.00000 0.00000 -2.92724 D38 -0.87960 -0.00000 0.00000 0.00000 0.00000 -0.87960 D39 1.15526 -0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 -0.00000 0.00000 -0.00000 -0.00000 -0.93075 D41 -3.03058 0.00000 0.00000 -0.00000 -0.00000 -3.03058 D42 -3.08121 -0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 -0.00000 0.00000 -0.00000 -0.00000 1.11597 D44 -0.98386 -0.00000 0.00000 -0.00000 -0.00000 -0.98386 D45 -0.97218 0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 -0.00000 0.00000 -0.00000 -0.00000 -3.05819 D47 1.12517 0.00000 0.00000 -0.00000 -0.00000 1.12517 D48 -3.09395 -0.00000 0.00000 -0.00000 -0.00000 -3.09395 D49 0.05422 -0.00000 0.00000 -0.00000 -0.00000 0.05422 D50 1.13287 -0.00000 0.00000 -0.00000 -0.00000 1.13287 D51 -2.00215 -0.00000 0.00000 -0.00000 -0.00000 -2.00215 D52 -0.98260 0.00000 0.00000 -0.00000 -0.00000 -0.98260 D53 2.16557 0.00000 0.00000 -0.00000 -0.00000 2.16557 D54 1.12657 -0.00000 0.00000 0.00000 0.00000 1.12657 D55 -0.97742 -0.00000 0.00000 0.00000 0.00000 -0.97742 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.07920 0.00000 0.00000 -0.00000 -0.00000 -1.07920 D58 3.09999 0.00000 0.00000 -0.00000 -0.00000 3.09999 D59 1.01180 0.00000 0.00000 0.00000 0.00000 1.01180 D60 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D61 1.05796 0.00000 0.00000 0.00000 0.00000 1.05796 D62 -1.03023 0.00000 0.00000 0.00000 0.00000 -1.03023 D63 1.96582 -0.00000 0.00000 -0.00000 -0.00000 1.96582 D64 -1.21254 -0.00000 0.00000 0.00000 0.00000 -1.21254 D65 -2.13112 -0.00000 0.00000 0.00000 0.00000 -2.13112 D66 0.97371 -0.00000 0.00000 0.00000 0.00000 0.97371 D67 -0.07144 -0.00000 0.00000 -0.00000 -0.00000 -0.07144 D68 3.03339 -0.00000 0.00000 0.00000 0.00000 3.03339 D69 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D72 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D73 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D74 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12938 -0.00000 0.00000 -0.00000 -0.00000 -3.12938 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D79 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D82 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D86 -3.13676 -0.00000 0.00000 -0.00001 -0.00001 -3.13677 D87 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D88 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00082 D89 -3.05938 -0.00000 0.00000 -0.00006 -0.00006 -3.05944 D90 0.08312 -0.00000 0.00000 -0.00007 -0.00007 0.08305 D91 0.08638 -0.00000 0.00000 -0.00007 -0.00007 0.08632 D92 -3.05431 -0.00000 0.00000 -0.00007 -0.00007 -3.05438 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D100 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D102 0.01102 -0.00000 0.00000 -0.00001 -0.00001 0.01102 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D105 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00518 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00130 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.037894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797317 2.573565 2 9 0 -3.572539 -1.098426 1.758829 3 9 0 -7.054929 -1.117114 -1.393173 4 8 0 -0.881717 0.252795 -1.295751 5 7 0 -2.101982 2.062031 0.695742 6 7 0 1.546507 -1.029320 0.246032 7 7 0 -1.784169 2.764214 -0.427568 8 7 0 -3.431844 3.813248 0.716068 9 7 0 8.648446 1.035961 -1.643971 10 6 0 -1.568322 -0.225331 -0.156092 11 6 0 -0.895455 -1.586231 0.253971 12 6 0 -1.422378 0.808339 0.997003 13 6 0 -3.056920 -0.468011 -0.479525 14 6 0 -0.814776 -2.554197 -0.940809 15 6 0 0.474840 -1.414762 0.869812 16 6 0 -3.985582 -0.889116 0.476963 17 6 0 -3.549155 -0.279322 -1.777021 18 6 0 2.658876 -1.000633 1.069804 19 6 0 -5.327528 -1.114225 0.205050 20 6 0 -4.888532 -0.492194 -2.102421 21 6 0 -3.085887 2.704585 1.356718 22 6 0 2.416884 -1.384979 2.367389 23 6 0 -5.756569 -0.906204 -1.100431 24 6 0 3.952181 -0.572674 0.505850 25 6 0 -2.612486 3.799583 -0.367535 26 6 0 5.139496 -0.612902 1.259025 27 6 0 4.011837 -0.108683 -0.820292 28 6 0 6.346321 -0.200570 0.711990 29 6 0 5.214515 0.305525 -1.377651 30 6 0 6.393541 0.263670 -0.614558 31 6 0 7.637193 0.689624 -1.183054 32 1 0 -1.540539 -2.025553 1.019910 33 1 0 -0.360862 1.019657 1.141206 34 1 0 -1.843040 0.425625 1.926032 35 1 0 -0.159449 -2.148556 -1.712284 36 1 0 -1.805395 -2.721162 -1.370705 37 1 0 -0.415388 -3.517960 -0.613626 38 1 0 -1.053944 1.213278 -1.363787 39 1 0 -2.850317 0.035678 -2.542272 40 1 0 -6.007807 -1.438522 0.982793 41 1 0 -5.257998 -0.342864 -3.110320 42 1 0 -3.505697 2.338464 2.282935 43 1 0 3.105254 -1.444890 3.197197 44 1 0 -2.617588 4.566503 -1.129448 45 1 0 5.127164 -0.974668 2.281531 46 1 0 3.099491 -0.077240 -1.403599 47 1 0 7.255283 -0.237234 1.302364 48 1 0 5.248291 0.662895 -2.401107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457975 0.000000 3 F 8.785290 4.697074 0.000000 4 O 4.674509 4.289147 6.324135 0.000000 5 N 5.155480 3.644336 6.245176 2.954391 0.000000 6 N 2.575824 5.338349 8.756678 3.149157 4.803141 7 N 6.021466 4.785246 6.616495 2.806312 1.362311 8 N 7.242397 5.023116 6.471794 4.819480 2.199025 9 N 9.387920 12.864180 15.852274 9.568626 11.049831 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743367 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419451 2.830136 5.064065 15 C 1.768391 4.155923 7.868108 3.051338 4.331097 16 C 5.261824 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270156 10.021868 4.438776 5.673235 19 C 6.562376 2.344027 2.353347 4.887370 4.553409 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041081 3.855050 6.157969 4.231457 1.348271 22 C 1.725343 6.027076 10.194549 5.194388 5.924224 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646423 11.182986 5.224341 6.605347 25 C 7.163130 5.425276 6.705307 4.054239 2.100062 26 C 4.728746 8.739857 12.489691 6.597827 7.740255 27 C 4.998147 8.071816 11.127373 4.929868 6.662517 28 C 6.106232 10.014280 13.596517 7.515391 8.746054 29 C 6.318846 9.435089 12.351655 6.097010 7.804831 30 C 6.798025 10.334942 13.541571 7.307087 8.782078 31 C 8.226279 11.726461 14.804287 8.530847 10.013237 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479483 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980018 6.979494 2.541979 5.225042 36 H 4.791937 3.943355 5.489179 3.114999 5.218918 37 H 3.806167 4.631445 7.103186 3.860227 5.974558 38 H 5.275990 4.630121 6.437655 0.978171 2.461793 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955934 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944450 3.477265 6.168617 4.903292 2.136823 43 H 2.457689 6.839727 11.153845 6.242168 6.758038 44 H 8.098145 6.430046 7.215473 4.652846 3.141583 45 H 4.459172 8.716270 12.725059 7.100019 7.999801 46 H 4.927124 7.453841 10.207531 3.996320 6.003252 47 H 6.805362 10.871603 14.588430 8.555765 9.654689 48 H 7.141163 9.910316 12.472112 6.242355 8.097813 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960990 2.263451 0.000000 9 N 7.633808 10.644527 12.618103 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492290 5.983409 10.077902 1.572561 12 C 3.571446 2.446578 3.625791 10.413839 1.555442 13 C 4.693937 3.474172 4.460851 11.858897 1.542539 14 C 3.051148 5.430344 7.080865 10.145750 2.570453 15 C 1.298514 4.924445 6.528240 8.895671 2.577157 16 C 5.538682 4.360185 4.740889 12.954649 2.585443 17 C 5.533626 3.768196 4.793577 12.269031 2.560083 18 C 1.384481 6.013056 7.771452 6.883838 4.469129 19 C 6.874682 5.291302 5.304220 14.260786 3.879714 20 C 6.871205 4.800665 5.348144 13.630671 3.857876 21 C 6.052664 2.209457 1.326369 12.226324 3.629876 22 C 2.320389 6.532720 7.997253 7.796429 4.857428 23 C 7.427182 5.450199 5.565720 14.545510 4.347042 24 C 2.462376 6.701627 8.590945 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665140 4.163523 26 C 3.756211 7.885851 9.661961 4.843435 6.866410 27 C 2.839449 6.480853 8.552797 4.846318 5.620760 28 C 4.893072 8.728884 10.569924 3.518428 7.962146 29 C 4.227580 7.478595 9.562808 3.520844 6.912372 30 C 5.089811 8.553516 10.531299 2.596289 7.990030 31 C 6.487951 9.676609 11.657070 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938996 2.744145 4.173227 9.430010 2.165857 34 H 4.053183 3.318418 3.932468 11.099041 2.198739 35 H 2.828070 5.331559 7.221397 9.366153 2.847008 36 H 4.087960 5.565906 7.049715 11.111860 2.785796 37 H 3.283501 6.432253 8.038265 10.195729 3.518522 38 H 3.792507 1.953237 4.091461 9.708054 1.947488 39 H 5.314219 3.612970 5.022449 11.577092 2.721304 40 H 7.601180 6.123007 5.855580 15.093995 4.741088 41 H 7.618242 5.377599 5.937117 14.051353 4.728106 42 H 6.404350 3.239096 2.153025 12.839014 4.034267 43 H 3.363296 7.400131 8.748581 7.766498 5.879981 44 H 7.109491 2.106055 2.153214 11.817486 5.001005 45 H 4.119143 8.311738 9.931336 5.643724 7.164708 46 H 2.457538 5.733815 7.892226 5.664618 4.833910 47 H 5.859467 9.680551 11.443987 3.498973 8.943335 48 H 4.855321 7.600388 9.746090 3.503353 7.231546 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097122 0.000000 15 C 1.512075 2.925370 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653921 4.948483 18 C 3.693478 4.464786 5.945959 4.303764 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848052 20 C 4.763838 4.828254 2.447280 4.711336 6.200892 21 C 4.942180 2.548020 3.665787 6.171820 5.466706 22 C 3.934289 4.629096 6.237650 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211782 6.555223 24 C 4.958862 5.570845 7.078800 5.361262 3.596315 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195009 6.719135 8.380023 6.637865 4.749050 27 C 5.236287 5.802946 7.086082 5.412140 4.131905 28 C 7.387365 7.839121 9.482203 7.717034 5.997788 29 C 6.600959 7.066834 8.355933 6.687390 5.520416 30 C 7.570069 7.998899 9.479705 7.746396 6.328626 31 C 8.947102 9.318936 10.779570 9.056315 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160920 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142482 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267332 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423438 2.760537 3.798681 3.772631 39 H 3.777704 3.893904 2.133381 3.662727 4.980238 40 H 5.166154 5.106343 3.433366 5.649119 6.483675 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963444 6.447612 5.650513 43 H 4.968725 5.515192 7.241889 5.806917 3.512364 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384117 6.908373 8.652130 6.941544 4.881675 46 H 4.580849 5.195617 6.237628 4.655209 3.721042 47 H 8.327872 8.745757 10.467565 8.690569 6.895512 48 H 7.060710 7.487733 8.599300 7.017331 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671785 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351854 6.842022 4.575434 5.043269 22 C 6.694114 7.347941 1.374776 8.045181 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944120 7.846502 1.474391 9.300363 9.217795 25 C 4.958072 4.416046 7.272914 5.643121 5.158446 26 C 9.162694 9.209859 2.517859 10.531893 10.577108 27 C 8.139451 7.623191 2.489687 9.449136 9.000416 28 C 10.357488 10.204010 3.790170 11.720517 11.585675 29 C 9.460895 8.792238 3.771919 10.754315 10.160373 30 C 10.499835 10.025137 4.287570 11.830207 11.404833 31 C 11.846391 11.243933 5.719788 13.163005 12.614900 32 H 2.750366 3.860918 4.322966 3.979422 4.827960 33 H 4.150088 4.513159 3.633936 5.486129 5.771187 34 H 2.901522 4.137678 4.799436 4.180260 5.132820 35 H 4.584570 3.871477 4.123190 5.608480 5.025929 36 H 3.394626 3.027933 5.370849 4.179793 3.874202 37 H 4.565795 4.654327 4.315318 5.529673 5.601855 38 H 4.050052 2.936782 4.960726 5.112928 4.261252 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729490 4.830934 7.114999 4.422413 5.399648 43 H 7.615019 8.389431 2.218653 8.953999 9.638163 44 H 5.849422 4.976864 7.979397 6.433920 5.629766 45 H 9.290098 9.603846 2.749800 10.659823 10.943764 46 H 7.375223 6.662189 2.676662 8.641628 8.029261 47 H 11.289964 11.234779 4.665171 12.660977 12.614666 48 H 9.795736 8.869742 4.638924 11.036220 10.206793 21 22 23 24 25 21 C 0.000000 22 C 6.930114 0.000000 23 C 5.119367 8.891587 0.000000 24 C 7.810173 2.546037 9.846380 0.000000 25 C 2.096707 7.723604 5.706735 7.935634 0.000000 26 C 8.869734 3.039274 11.152456 1.406630 9.066915 27 C 7.939240 3.786042 9.804910 1.406236 7.704621 28 C 9.890508 4.425341 12.258170 2.431638 9.870503 29 C 9.062501 4.970901 11.041277 2.431521 8.630801 30 C 9.985166 5.236778 12.215967 2.813365 9.678441 31 C 11.202453 6.645393 13.488749 4.245599 10.742106 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873199 6.152034 4.641286 3.882538 34 H 2.657526 4.649735 5.123373 6.049637 4.151638 35 H 6.444826 4.885108 5.765895 4.930418 6.573135 36 H 6.206225 5.795375 4.356477 6.425507 6.646644 37 H 7.052225 4.632259 5.965438 5.385498 7.644229 38 H 3.708630 5.720075 5.164904 5.634399 3.179709 39 H 4.730823 7.339377 3.378216 7.478979 4.353508 40 H 5.083578 8.537880 2.164787 10.008922 6.386653 41 H 5.827473 9.486576 2.146062 9.897318 5.628630 42 H 1.080815 6.996294 5.200140 8.200774 3.155580 43 H 7.676961 1.079826 9.863655 2.953201 8.538405 44 H 3.141188 8.543647 6.309085 8.499835 1.081065 45 H 9.046899 2.742506 11.397279 2.166848 9.471706 46 H 7.322349 4.049257 8.899937 2.149077 6.980678 47 H 10.751607 5.085440 13.248744 3.414299 10.791540 48 H 9.367405 5.911785 11.191996 3.414225 8.704370 26 27 28 29 30 26 C 0.000000 27 C 2.418555 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831956 6.155454 8.101108 7.537438 8.417937 33 H 5.738734 4.923527 6.830775 6.159501 7.019699 34 H 7.090786 6.489019 8.302509 7.793447 8.621026 35 H 6.266238 4.728251 7.210881 5.917261 7.068629 36 H 7.719569 6.400640 8.783022 7.644607 8.758055 37 H 6.542394 5.591619 7.647421 6.848254 7.788597 38 H 6.969417 5.263564 7.814842 6.333860 7.545074 39 H 8.871732 7.076384 9.758289 8.152955 9.445474 40 H 11.181249 10.267076 12.418951 11.599737 12.619129 41 H 11.281488 9.551383 12.218451 10.634664 11.931265 42 H 9.192296 8.493047 10.294505 9.673407 10.521176 43 H 2.930334 4.329845 4.269556 5.333120 5.316153 44 H 9.628260 8.118018 10.318311 8.919606 9.998996 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396781 1.083334 3.877220 2.149537 3.404346 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335466 3.267975 0.000000 34 H 9.980528 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557649 1.775864 37 H 9.103410 2.482274 4.865427 4.903051 1.774210 38 H 8.708774 4.050780 2.606308 3.473612 3.496212 39 H 10.595423 4.318951 4.553418 4.597000 3.563780 40 H 13.978767 4.505826 6.160822 4.659402 6.478494 41 H 13.079233 5.806010 6.626755 6.133299 5.586612 42 H 11.785404 4.949921 3.596218 2.559445 6.876954 43 H 6.654414 5.163443 4.723881 5.440616 5.937713 44 H 10.963284 7.016764 4.777949 5.204109 7.174549 45 H 4.590585 6.866899 5.949462 7.118352 6.728808 46 H 4.607327 5.585624 4.433199 5.980629 3.873800 47 H 2.679967 8.980220 7.720843 9.143732 8.229187 48 H 2.681645 8.063457 6.643633 8.310681 6.133709 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005564 4.832712 0.000000 39 H 3.172476 4.719841 2.450005 0.000000 40 H 4.984414 6.176388 6.089272 4.956722 0.000000 41 H 4.539056 6.305996 4.811031 2.502579 4.303052 42 H 6.468379 7.227570 4.536046 5.386555 4.713443 43 H 6.827083 5.587030 6.720667 8.402524 9.378246 44 H 7.336751 8.394897 3.707292 4.751695 7.212175 45 H 8.028041 6.750567 7.502103 9.377104 11.220047 46 H 5.572191 4.981665 4.349488 6.058840 9.512667 47 H 9.767860 8.559987 8.846220 10.815677 13.321216 48 H 7.891011 7.263050 6.410704 8.124087 11.940121 41 42 43 44 45 41 H 0.000000 42 H 6.272741 0.000000 43 H 10.532959 7.671656 0.000000 44 H 5.915869 4.171001 9.359894 0.000000 45 H 11.718482 9.246790 2.268848 10.115361 0.000000 46 H 8.534112 7.940696 4.799774 7.370515 4.300816 47 H 13.268954 11.108304 4.719276 11.245585 2.455905 48 H 10.578121 10.068768 6.354241 8.872842 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864192284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000300 -0.000001222 -0.000000819 2 9 0.000000206 -0.000001215 -0.000000284 3 9 0.000000018 0.000000032 -0.000000106 4 8 -0.000000107 0.000000543 0.000000243 5 7 -0.000000216 -0.000000531 0.000001354 6 7 -0.000000142 -0.000000070 -0.000000503 7 7 -0.000000267 0.000000079 0.000001311 8 7 -0.000000217 -0.000000858 0.000002156 9 7 -0.000000363 0.000001570 0.000000140 10 6 0.000000023 -0.000000092 0.000000022 11 6 0.000000229 -0.000000275 -0.000000699 12 6 0.000000005 -0.000000709 0.000000481 13 6 0.000000040 -0.000000041 0.000000112 14 6 0.000000158 0.000000451 -0.000001135 15 6 0.000000318 -0.000000264 -0.000000880 16 6 0.000000110 -0.000000610 -0.000000152 17 6 -0.000000129 0.000000559 0.000000026 18 6 0.000000082 -0.000000282 -0.000000683 19 6 0.000000015 -0.000000596 -0.000000300 20 6 -0.000000118 0.000000575 0.000000078 21 6 -0.000000322 -0.000000847 0.000001583 22 6 0.000000213 -0.000000982 -0.000000654 23 6 0.000000048 -0.000000014 0.000000045 24 6 0.000000157 0.000000056 -0.000000332 25 6 -0.000000391 0.000000025 0.000002121 26 6 0.000000352 -0.000000084 -0.000000594 27 6 -0.000000113 0.000000806 -0.000000340 28 6 -0.000000033 0.000000265 -0.000000619 29 6 0.000000125 0.000001225 -0.000000069 30 6 -0.000000061 0.000000836 0.000000001 31 6 -0.000000035 0.000001336 -0.000000145 32 1 0.000000223 -0.000000684 -0.000000860 33 1 -0.000000007 -0.000000575 0.000000572 34 1 0.000000052 -0.000001141 0.000000386 35 1 0.000000092 0.000000828 -0.000001006 36 1 0.000000147 0.000000505 -0.000001215 37 1 0.000000290 0.000000261 -0.000001682 38 1 -0.000000194 0.000000593 0.000000742 39 1 -0.000000140 0.000000997 0.000000213 40 1 0.000000215 -0.000001045 -0.000000319 41 1 -0.000000151 0.000001050 0.000000186 42 1 -0.000000075 -0.000001467 0.000001374 43 1 0.000000360 -0.000001294 -0.000000811 44 1 -0.000000501 0.000000297 0.000002478 45 1 0.000000184 -0.000000696 -0.000000739 46 1 -0.000000177 0.000000998 -0.000000202 47 1 0.000000030 0.000000011 -0.000000535 48 1 -0.000000233 0.000001697 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000047 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -4.91D-11 DEPred=-1.04D-11 R= 4.73D+00 Trust test= 4.73D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00311 0.00478 0.00597 Eigenvalues --- 0.00683 0.00957 0.01239 0.01352 0.01460 Eigenvalues --- 0.01746 0.01832 0.01900 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02381 Eigenvalues --- 0.02444 0.02512 0.02818 0.02981 0.03794 Eigenvalues --- 0.04748 0.04882 0.05198 0.05524 0.05593 Eigenvalues --- 0.05617 0.05815 0.05943 0.06438 0.07116 Eigenvalues --- 0.07971 0.08143 0.08272 0.09412 0.12444 Eigenvalues --- 0.14423 0.15051 0.15301 0.15979 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16020 0.16087 0.16113 0.16270 0.17302 Eigenvalues --- 0.18071 0.18698 0.19928 0.20727 0.21956 Eigenvalues --- 0.22389 0.22678 0.22964 0.23927 0.24044 Eigenvalues --- 0.24197 0.24393 0.24779 0.24969 0.25006 Eigenvalues --- 0.25242 0.25572 0.25768 0.26005 0.26462 Eigenvalues --- 0.26920 0.27584 0.28261 0.29117 0.30726 Eigenvalues --- 0.31523 0.31793 0.32849 0.34274 0.34426 Eigenvalues --- 0.34539 0.34652 0.34691 0.34835 0.35146 Eigenvalues --- 0.35221 0.35432 0.35458 0.35519 0.35540 Eigenvalues --- 0.35630 0.35700 0.35716 0.35942 0.36108 Eigenvalues --- 0.36116 0.40755 0.41040 0.41278 0.41924 Eigenvalues --- 0.42372 0.42664 0.43913 0.44174 0.45307 Eigenvalues --- 0.45575 0.46165 0.46582 0.46854 0.47151 Eigenvalues --- 0.47196 0.47948 0.48732 0.49385 0.50719 Eigenvalues --- 0.51483 0.53044 0.53488 0.54789 0.59394 Eigenvalues --- 0.62324 0.63475 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.46541162D-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: 0.41473 0.58527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 0.00000 0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 -0.00000 0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 -0.00000 0.00000 -0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 -0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 0.00000 2.70653 A1 1.55623 0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 -0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 -0.00000 -0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 0.00000 -0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 -0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 -0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 -0.00000 0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 -0.00000 0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 0.00000 -0.00000 1.95480 A22 1.89033 0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 0.00000 0.00000 -0.00000 0.00000 1.94180 A26 1.90794 -0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A29 2.02745 -0.00000 -0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 0.00000 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-3.14004 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D121 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.340264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797305 2.573573 2 9 0 -3.572541 -1.098422 1.758831 3 9 0 -7.054927 -1.117123 -1.393176 4 8 0 -0.881716 0.252792 -1.295750 5 7 0 -2.101984 2.062034 0.695736 6 7 0 1.546508 -1.029319 0.246036 7 7 0 -1.784169 2.764213 -0.427576 8 7 0 -3.431848 3.813250 0.716052 9 7 0 8.648444 1.035964 -1.643972 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253978 12 6 0 -1.422380 0.808342 0.997002 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814775 -2.554199 -0.940798 15 6 0 0.474841 -1.414758 0.869818 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549153 -0.279328 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114227 0.205050 20 6 0 -4.888529 -0.492203 -2.102422 21 6 0 -3.085891 2.704588 1.356707 22 6 0 2.416885 -1.384970 2.367394 23 6 0 -5.756567 -0.906210 -1.100432 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612487 3.799582 -0.367548 26 6 0 5.139505 -0.612943 1.259011 27 6 0 4.011829 -0.108644 -0.820278 28 6 0 6.346330 -0.200611 0.711975 29 6 0 5.214506 0.305565 -1.377637 30 6 0 6.393540 0.263671 -0.614558 31 6 0 7.637192 0.689625 -1.183056 32 1 0 -1.540539 -2.025549 1.019919 33 1 0 -0.360865 1.019662 1.141206 34 1 0 -1.843044 0.425631 1.926032 35 1 0 -0.159449 -2.148561 -1.712275 36 1 0 -1.805394 -2.721167 -1.370694 37 1 0 -0.415387 -3.517961 -0.613613 38 1 0 -1.053943 1.213275 -1.363788 39 1 0 -2.850314 0.035669 -2.542273 40 1 0 -6.007808 -1.438522 0.982793 41 1 0 -5.257994 -0.342876 -3.110323 42 1 0 -3.505704 2.338470 2.282923 43 1 0 3.105255 -1.444874 3.197202 44 1 0 -2.617587 4.566499 -1.129463 45 1 0 5.127179 -0.974745 2.281504 46 1 0 3.099477 -0.077171 -1.403574 47 1 0 7.255298 -0.237307 1.302337 48 1 0 5.248277 0.662966 -2.401083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155480 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149156 4.803143 7 N 6.021465 4.785247 6.616497 2.806311 1.362311 8 N 7.242398 5.023117 6.471794 4.819479 2.199025 9 N 9.387919 12.864181 15.852272 9.568624 11.049831 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743367 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124628 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673239 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041082 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605351 25 C 7.163129 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739866 12.489694 6.597833 7.740280 27 C 4.998147 8.071811 11.127368 4.929857 6.662496 28 C 6.106232 10.014288 13.596519 7.515396 8.746075 29 C 6.318845 9.435084 12.351650 6.097001 7.804812 30 C 6.798025 10.334943 13.541569 7.307085 8.782079 31 C 8.226278 11.726463 14.804285 8.530845 10.013237 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351196 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791937 3.943353 5.489176 3.115001 5.218918 37 H 3.806168 4.631445 7.103184 3.860227 5.974558 38 H 5.275988 4.630121 6.437657 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400560 5.207711 2.603271 4.774862 5.498188 42 H 5.944453 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242165 6.758038 44 H 8.098144 6.430047 7.215475 4.652845 3.141583 45 H 4.459172 8.716284 12.725064 7.100029 7.999843 46 H 4.927123 7.453830 10.207522 3.996298 6.003207 47 H 6.805362 10.871614 14.588433 8.555773 9.654722 48 H 7.141162 9.910307 12.472105 6.242340 8.097778 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644524 12.618101 0.000000 10 C 3.241954 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413840 1.555442 13 C 4.693937 3.474173 4.460851 11.858896 1.542539 14 C 3.051146 5.430343 7.080864 10.145750 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360186 4.740890 12.954649 2.585443 17 C 5.533625 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304221 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630668 3.857876 21 C 6.052667 2.209457 1.326369 12.226324 3.629876 22 C 2.320389 6.532721 7.997256 7.796428 4.857428 23 C 7.427182 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665136 4.163523 26 C 3.756210 7.885875 9.661991 4.843434 6.866418 27 C 2.839450 6.480827 8.552771 4.846318 5.620752 28 C 4.893071 8.728904 10.569950 3.518428 7.962152 29 C 4.227581 7.478571 9.562783 3.520844 6.912365 30 C 5.089811 8.553514 10.531300 2.596289 7.990030 31 C 6.487951 9.676607 11.657070 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173227 9.430012 2.165857 34 H 4.053187 3.318418 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221396 9.366154 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283499 6.432253 8.038265 10.195730 3.518522 38 H 3.792506 1.953236 4.091459 9.708051 1.947488 39 H 5.314218 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855581 15.093995 4.741088 41 H 7.618241 5.377601 5.937116 14.051349 4.728106 42 H 6.404354 3.239096 2.153025 12.839016 4.034267 43 H 3.363297 7.400129 8.748582 7.766496 5.879981 44 H 7.109491 2.106055 2.153214 11.817481 5.001005 45 H 4.119140 8.311778 9.931388 5.643724 7.164721 46 H 2.457542 5.733762 7.892173 5.664618 4.833892 47 H 5.859466 9.680583 11.444030 3.498973 8.943345 48 H 4.855323 7.600346 9.746044 3.503353 7.231534 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719154 8.380028 6.637853 4.749049 27 C 5.236289 5.802930 7.086075 5.412151 4.131906 28 C 7.387364 7.839138 9.482208 7.717024 5.997787 29 C 6.600960 7.066821 8.355927 6.687400 5.520417 30 C 7.570068 7.998901 9.479704 7.746395 6.328626 31 C 8.947102 9.318938 10.779569 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447612 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384113 6.908406 8.652140 6.941522 4.881672 46 H 4.580853 5.195584 6.237615 4.655234 3.721044 47 H 8.327870 8.745782 10.467573 8.690554 6.895510 48 H 7.060712 7.487708 8.599290 7.017349 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807638 4.351853 6.842026 4.575434 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300364 9.217794 25 C 4.958073 4.416047 7.272916 5.643123 5.158447 26 C 9.162701 9.209862 2.517859 10.531899 10.577110 27 C 8.139445 7.623184 2.489687 9.449131 9.000410 28 C 10.357494 10.204013 3.790169 11.720521 11.585677 29 C 9.460890 8.792231 3.771919 10.754310 10.160367 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132820 35 H 4.584568 3.871475 4.123188 5.608478 5.025926 36 H 3.394624 3.027932 5.370847 4.179791 3.874200 37 H 4.565794 4.654326 4.315316 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115005 4.422411 5.399646 43 H 7.615021 8.389430 2.218653 8.954001 9.638163 44 H 5.849424 4.976865 7.979398 6.433922 5.629768 45 H 9.290109 9.603852 2.749799 10.659832 10.943768 46 H 7.375211 6.662177 2.676662 8.641618 8.029251 47 H 11.289973 11.234784 4.665171 12.660984 12.614669 48 H 9.795727 8.869731 4.638924 11.036212 10.206784 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810178 2.546036 9.846379 0.000000 25 C 2.096707 7.723605 5.706737 7.935636 0.000000 26 C 8.869763 3.039275 11.152459 1.406630 9.066942 27 C 7.939217 3.786041 9.804905 1.406236 7.704593 28 C 9.890534 4.425342 12.258172 2.431638 9.870527 29 C 9.062480 4.970900 11.041272 2.431521 8.630774 30 C 9.985169 5.236778 12.215965 2.813365 9.678440 31 C 11.202455 6.645392 13.488747 4.245599 10.742104 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873201 6.152034 4.641290 3.882537 34 H 2.657526 4.649739 5.123373 6.049642 4.151638 35 H 6.444825 4.885107 5.765892 4.930416 6.573134 36 H 6.206223 5.795375 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730821 7.339376 3.378217 7.478976 4.353508 40 H 5.083578 8.537883 2.164787 10.008923 6.386655 41 H 5.827472 9.486576 2.146062 9.897315 5.628631 42 H 1.080815 6.996299 5.200138 8.200781 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543647 6.309088 8.499836 1.081065 45 H 9.046948 2.742508 11.397285 2.166847 9.471753 46 H 7.322302 4.049255 8.899927 2.149077 6.980622 47 H 10.751646 5.085441 13.248749 3.414299 10.791578 48 H 9.367367 5.911784 11.191988 3.414225 8.704322 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831954 6.155456 8.101106 7.537440 8.417937 33 H 5.738758 4.923509 6.830795 6.159486 7.019702 34 H 7.090806 6.489006 8.302527 7.793437 8.621029 35 H 6.266225 4.728264 7.210870 5.917272 7.068629 36 H 7.719558 6.400650 8.783013 7.644616 8.758055 37 H 6.542375 5.591636 7.647405 6.848269 7.788596 38 H 6.969429 5.263546 7.814851 6.333844 7.545071 39 H 8.871734 7.076376 9.758290 8.152947 9.445471 40 H 11.181254 10.267072 12.418956 11.599733 12.619129 41 H 11.281489 9.551376 12.218450 10.634658 11.931261 42 H 9.192326 8.493028 10.294531 9.673390 10.521180 43 H 2.930336 4.329842 4.269556 5.333117 5.316151 44 H 9.628287 8.117987 10.318335 8.919576 9.998994 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335468 3.267974 0.000000 34 H 9.980530 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103410 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505826 6.160822 4.659402 6.478491 41 H 13.079229 5.806011 6.626755 6.133299 5.586609 42 H 11.785407 4.949922 3.596218 2.559446 6.876953 43 H 6.654412 5.163444 4.723881 5.440618 5.937713 44 H 10.963280 7.016765 4.777948 5.204109 7.174548 45 H 4.590585 6.866895 5.949501 7.118386 6.728785 46 H 4.607327 5.585628 4.433160 5.980601 3.873829 47 H 2.679967 8.980218 7.720872 9.143757 8.229171 48 H 2.681645 8.063460 6.643606 8.310660 6.133729 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386552 4.713442 43 H 6.827084 5.587032 6.720663 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751696 7.212177 45 H 8.028020 6.750532 7.502123 9.377108 11.220056 46 H 5.572213 4.981701 4.349451 6.058826 9.512657 47 H 9.767845 8.559963 8.846236 10.815680 13.321223 48 H 7.891028 7.263077 6.410678 8.124076 11.940113 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671661 0.000000 44 H 5.915871 4.171001 9.359892 0.000000 45 H 11.718484 9.246840 2.268854 10.115408 0.000000 46 H 8.534103 7.940654 4.799770 7.370456 4.300816 47 H 13.268956 11.108345 4.719278 11.245624 2.455906 48 H 10.578112 10.068734 6.354237 8.872790 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864380566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000322 -0.000001200 -0.000000914 2 9 0.000000198 -0.000001210 -0.000000285 3 9 0.000000016 0.000000030 -0.000000093 4 8 -0.000000098 0.000000542 0.000000219 5 7 -0.000000190 -0.000000569 0.000001263 6 7 0.000000111 0.000000016 -0.000000575 7 7 -0.000000236 0.000000067 0.000001433 8 7 -0.000000272 -0.000000762 0.000002158 9 7 -0.000000172 0.000001629 0.000000038 10 6 -0.000000005 -0.000000078 0.000000008 11 6 0.000000179 -0.000000229 -0.000000704 12 6 -0.000000025 -0.000000667 0.000000525 13 6 0.000000010 -0.000000038 -0.000000017 14 6 0.000000177 0.000000389 -0.000001180 15 6 0.000000134 -0.000000405 -0.000000641 16 6 0.000000104 -0.000000617 -0.000000138 17 6 -0.000000102 0.000000548 0.000000101 18 6 0.000000204 -0.000000280 -0.000000571 19 6 0.000000099 -0.000000604 -0.000000193 20 6 -0.000000078 0.000000584 0.000000097 21 6 -0.000000245 -0.000000865 0.000001556 22 6 0.000000257 -0.000000955 -0.000000789 23 6 0.000000017 0.000000010 -0.000000088 24 6 0.000000069 0.000000133 -0.000000526 25 6 -0.000000444 -0.000000035 0.000002133 26 6 0.000000026 -0.000000170 -0.000000532 27 6 -0.000000029 0.000000760 -0.000000200 28 6 0.000000065 0.000000220 -0.000000352 29 6 -0.000000199 0.000001150 -0.000000119 30 6 -0.000000078 0.000000927 -0.000000282 31 6 -0.000000116 0.000001303 -0.000000056 32 1 0.000000236 -0.000000657 -0.000000867 33 1 -0.000000011 -0.000000594 0.000000577 34 1 0.000000058 -0.000001135 0.000000377 35 1 0.000000088 0.000000830 -0.000001006 36 1 0.000000166 0.000000510 -0.000001196 37 1 0.000000282 0.000000269 -0.000001676 38 1 -0.000000207 0.000000589 0.000000715 39 1 -0.000000161 0.000000992 0.000000235 40 1 0.000000182 -0.000001054 -0.000000313 41 1 -0.000000157 0.000001049 0.000000191 42 1 -0.000000077 -0.000001465 0.000001394 43 1 0.000000305 -0.000001299 -0.000000866 44 1 -0.000000493 0.000000302 0.000002469 45 1 0.000000227 -0.000000654 -0.000000741 46 1 -0.000000064 0.000000984 -0.000000167 47 1 0.000000128 0.000000028 -0.000000476 48 1 -0.000000202 0.000001678 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 1.96D-11 DEPred=-1.34D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00321 0.00480 0.00581 Eigenvalues --- 0.00694 0.00956 0.01233 0.01351 0.01461 Eigenvalues --- 0.01746 0.01829 0.01899 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02377 Eigenvalues --- 0.02444 0.02513 0.02812 0.02972 0.03794 Eigenvalues --- 0.04752 0.04884 0.05199 0.05524 0.05596 Eigenvalues --- 0.05617 0.05810 0.05937 0.06439 0.07113 Eigenvalues --- 0.07971 0.08145 0.08267 0.09410 0.12439 Eigenvalues --- 0.14410 0.15054 0.15305 0.15982 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16014 0.16084 0.16116 0.16283 0.17300 Eigenvalues --- 0.18079 0.18701 0.19870 0.20640 0.21954 Eigenvalues --- 0.22387 0.22668 0.22969 0.23923 0.24052 Eigenvalues --- 0.24195 0.24393 0.24783 0.24974 0.25006 Eigenvalues --- 0.25244 0.25549 0.25763 0.25984 0.26470 Eigenvalues --- 0.26939 0.27594 0.28265 0.29152 0.30729 Eigenvalues --- 0.31537 0.31780 0.32759 0.34236 0.34427 Eigenvalues --- 0.34539 0.34653 0.34692 0.34829 0.35157 Eigenvalues --- 0.35250 0.35430 0.35474 0.35519 0.35546 Eigenvalues --- 0.35628 0.35684 0.35715 0.35942 0.36102 Eigenvalues --- 0.36112 0.40758 0.41051 0.41327 0.41901 Eigenvalues --- 0.42351 0.42663 0.43895 0.44208 0.45316 Eigenvalues --- 0.45582 0.46143 0.46509 0.46899 0.47157 Eigenvalues --- 0.47184 0.47956 0.48830 0.49392 0.50713 Eigenvalues --- 0.51479 0.53085 0.53499 0.54787 0.59366 Eigenvalues --- 0.62221 0.63410 1.25412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.06001801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92017612D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 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0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.227004D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797307 2.573570 2 9 0 -3.572540 -1.098424 1.758830 3 9 0 -7.054927 -1.117120 -1.393175 4 8 0 -0.881717 0.252794 -1.295750 5 7 0 -2.101984 2.062033 0.695739 6 7 0 1.546508 -1.029319 0.246034 7 7 0 -1.784171 2.764214 -0.427572 8 7 0 -3.431848 3.813249 0.716060 9 7 0 8.648446 1.035959 -1.643972 10 6 0 -1.568322 -0.225331 -0.156091 11 6 0 -0.895455 -1.586229 0.253974 12 6 0 -1.422380 0.808341 0.997003 13 6 0 -3.056920 -0.468012 -0.479525 14 6 0 -0.814775 -2.554197 -0.940803 15 6 0 0.474841 -1.414759 0.869815 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549154 -0.279325 -1.777021 18 6 0 2.658877 -1.000631 1.069805 19 6 0 -5.327528 -1.114227 0.205050 20 6 0 -4.888530 -0.492199 -2.102422 21 6 0 -3.085891 2.704586 1.356712 22 6 0 2.416885 -1.384971 2.367392 23 6 0 -5.756567 -0.906208 -1.100431 24 6 0 3.952182 -0.572674 0.505850 25 6 0 -2.612488 3.799583 -0.367541 26 6 0 5.139501 -0.612926 1.259017 27 6 0 4.011833 -0.108661 -0.820284 28 6 0 6.346327 -0.200595 0.711981 29 6 0 5.214511 0.305547 -1.377643 30 6 0 6.393542 0.263669 -0.614558 31 6 0 7.637194 0.689622 -1.183055 32 1 0 -1.540539 -2.025551 1.019915 33 1 0 -0.360864 1.019661 1.141206 34 1 0 -1.843042 0.425629 1.926032 35 1 0 -0.159448 -2.148557 -1.712280 36 1 0 -1.805394 -2.721164 -1.370699 37 1 0 -0.415387 -3.517959 -0.613619 38 1 0 -1.053944 1.213277 -1.363787 39 1 0 -2.850316 0.035673 -2.542273 40 1 0 -6.007807 -1.438523 0.982793 41 1 0 -5.257996 -0.342872 -3.110322 42 1 0 -3.505702 2.338467 2.282929 43 1 0 3.105254 -1.444878 3.197201 44 1 0 -2.617590 4.566501 -1.129455 45 1 0 5.127172 -0.974712 2.281516 46 1 0 3.099483 -0.077201 -1.403585 47 1 0 7.255292 -0.237277 1.302349 48 1 0 5.248284 0.662934 -2.401093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457976 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155479 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756678 3.149157 4.803143 7 N 6.021464 4.785247 6.616496 2.806311 1.362311 8 N 7.242396 5.023116 6.471794 4.819480 2.199025 9 N 9.387920 12.864181 15.852274 9.568626 11.049834 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743366 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419450 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051337 4.331098 16 C 5.261824 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270157 10.021868 4.438776 5.673238 19 C 6.562376 2.344027 2.353347 4.887370 4.553408 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855050 6.157968 4.231457 1.348271 22 C 1.725343 6.027078 10.194549 5.194388 5.924225 23 C 7.528837 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646424 11.182986 5.224341 6.605351 25 C 7.163128 5.425276 6.705308 4.054239 2.100062 26 C 4.728746 8.739862 12.489693 6.597831 7.740271 27 C 4.998147 8.071814 11.127371 4.929863 6.662507 28 C 6.106232 10.014285 13.596519 7.515395 8.746068 29 C 6.318845 9.435087 12.351653 6.097006 7.804823 30 C 6.798025 10.334943 13.541571 7.307088 8.782081 31 C 8.226278 11.726463 14.804286 8.530847 10.013240 32 H 2.780665 2.352571 6.087424 3.314696 4.138677 33 H 3.351195 3.896486 7.469900 2.607322 2.077614 34 H 3.479482 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979493 2.541979 5.225042 36 H 4.791938 3.943354 5.489177 3.115000 5.218918 37 H 3.806169 4.631445 7.103185 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955934 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944450 3.477264 6.168616 4.903292 2.136823 43 H 2.457689 6.839728 11.153845 6.242166 6.758037 44 H 8.098143 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716278 12.725062 7.100025 7.999826 46 H 4.927123 7.453835 10.207527 3.996308 6.003228 47 H 6.805362 10.871610 14.588432 8.555770 9.654710 48 H 7.141163 9.910312 12.472109 6.242348 8.097796 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644529 12.618106 0.000000 10 C 3.241955 3.009596 4.532494 10.401298 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413841 1.555442 13 C 4.693937 3.474172 4.460851 11.858898 1.542539 14 C 3.051146 5.430344 7.080864 10.145749 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538683 4.360186 4.740889 12.954650 2.585443 17 C 5.533626 3.768197 4.793576 12.269031 2.560083 18 C 1.384481 6.013058 7.771454 6.883838 4.469130 19 C 6.874682 5.291303 5.304220 14.260786 3.879714 20 C 6.871205 4.800666 5.348144 13.630670 3.857876 21 C 6.052667 2.209458 1.326369 12.226328 3.629876 22 C 2.320389 6.532720 7.997254 7.796429 4.857428 23 C 7.427182 5.450199 5.565720 14.545510 4.347042 24 C 2.462376 6.701630 8.590949 5.409652 5.570887 25 C 6.402501 1.327292 1.358576 11.665142 4.163523 26 C 3.756211 7.885867 9.661980 4.843435 6.866415 27 C 2.839450 6.480841 8.552785 4.846318 5.620756 28 C 4.893072 8.728898 10.569941 3.518428 7.962150 29 C 4.227581 7.478584 9.562797 3.520844 6.912369 30 C 5.089811 8.553518 10.531303 2.596289 7.990031 31 C 6.487951 9.676611 11.657074 1.164055 9.307702 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.939000 2.744145 4.173227 9.430013 2.165857 34 H 4.053186 3.318418 3.932469 11.099043 2.198739 35 H 2.828069 5.331559 7.221396 9.366153 2.847007 36 H 4.087959 5.565906 7.049714 11.111860 2.785796 37 H 3.283499 6.432253 8.038265 10.195728 3.518522 38 H 3.792507 1.953237 4.091460 9.708055 1.947488 39 H 5.314219 3.612971 5.022449 11.577091 2.721304 40 H 7.601180 6.123008 5.855580 15.093996 4.741088 41 H 7.618242 5.377600 5.937116 14.051352 4.728106 42 H 6.404354 3.239096 2.153025 12.839018 4.034267 43 H 3.363297 7.400129 8.748581 7.766497 5.879981 44 H 7.109493 2.106055 2.153214 11.817488 5.001005 45 H 4.119142 8.311763 9.931367 5.643724 7.164716 46 H 2.457541 5.733787 7.892198 5.664618 4.833901 47 H 5.859467 9.680572 11.444014 3.498973 8.943342 48 H 4.855322 7.600368 9.746067 3.503353 7.231540 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464788 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570848 7.078801 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719147 8.380026 6.637857 4.749050 27 C 5.236288 5.802939 7.086079 5.412146 4.131906 28 C 7.387364 7.839132 9.482207 7.717028 5.997788 29 C 6.600960 7.066828 8.355930 6.687395 5.520416 30 C 7.570069 7.998901 9.479705 7.746395 6.328626 31 C 8.947102 9.318939 10.779570 9.056314 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736493 3.432418 5.416547 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968726 5.515191 7.241889 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384114 6.908393 8.652136 6.941531 4.881673 46 H 4.580851 5.195599 6.237621 4.655223 3.721043 47 H 8.327871 8.745773 10.467570 8.690560 6.895511 48 H 7.060711 7.487720 8.599295 7.017340 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842025 4.575434 5.043268 22 C 6.694115 7.347940 1.374776 8.045182 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846502 1.474391 9.300364 9.217795 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162698 9.209861 2.517859 10.531897 10.577110 27 C 8.139448 7.623188 2.489687 9.449134 9.000414 28 C 10.357492 10.204012 3.790169 11.720520 11.585677 29 C 9.460893 8.792235 3.771919 10.754313 10.160371 30 C 10.499836 10.025136 4.287570 11.830208 11.404833 31 C 11.846392 11.243933 5.719788 13.163005 12.614900 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799439 4.180260 5.132820 35 H 4.584569 3.871476 4.123189 5.608479 5.025928 36 H 3.394625 3.027932 5.370848 4.179792 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729489 4.830933 7.115003 4.422411 5.399647 43 H 7.615019 8.389430 2.218653 8.953999 9.638163 44 H 5.849423 4.976865 7.979399 6.433921 5.629767 45 H 9.290104 9.603850 2.749800 10.659828 10.943767 46 H 7.375217 6.662183 2.676662 8.641623 8.029256 47 H 11.289969 11.234783 4.665171 12.660982 12.614669 48 H 9.795732 8.869737 4.638924 11.036217 10.206789 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810177 2.546036 9.846380 0.000000 25 C 2.096707 7.723604 5.706736 7.935637 0.000000 26 C 8.869752 3.039275 11.152458 1.406630 9.066933 27 C 7.939229 3.786041 9.804908 1.406236 7.704608 28 C 9.890525 4.425342 12.258172 2.431638 9.870520 29 C 9.062492 4.970901 11.041275 2.431521 8.630789 30 C 9.985170 5.236778 12.215967 2.813365 9.678444 31 C 11.202457 6.645393 13.488749 4.245599 10.742109 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873200 6.152034 4.641290 3.882538 34 H 2.657526 4.649736 5.123373 6.049640 4.151638 35 H 6.444826 4.885108 5.765894 4.930417 6.573135 36 H 6.206224 5.795375 4.356476 6.425505 6.646643 37 H 7.052225 4.632259 5.965437 5.385496 7.644229 38 H 3.708629 5.720074 5.164905 5.634400 3.179708 39 H 4.730822 7.339376 3.378217 7.478978 4.353508 40 H 5.083578 8.537881 2.164787 10.008923 6.386653 41 H 5.827472 9.486576 2.146062 9.897317 5.628631 42 H 1.080815 6.996296 5.200138 8.200779 3.155580 43 H 7.676961 1.079826 9.863655 2.953200 8.538404 44 H 3.141188 8.543647 6.309086 8.499838 1.081065 45 H 9.046928 2.742508 11.397283 2.166847 9.471734 46 H 7.322325 4.049256 8.899932 2.149077 6.980649 47 H 10.751632 5.085441 13.248748 3.414299 10.791565 48 H 9.367386 5.911784 11.191992 3.414225 8.704346 26 27 28 29 30 26 C 0.000000 27 C 2.418555 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460644 1.432235 32 H 6.831955 6.155455 8.101107 7.537439 8.417937 33 H 5.738749 4.923518 6.830788 6.159494 7.019703 34 H 7.090798 6.489012 8.302520 7.793442 8.621029 35 H 6.266230 4.728258 7.210874 5.917267 7.068628 36 H 7.719562 6.400645 8.783016 7.644612 8.758055 37 H 6.542382 5.591628 7.647411 6.848261 7.788596 38 H 6.969425 5.263555 7.814849 6.333853 7.545074 39 H 8.871734 7.076381 9.758290 8.152952 9.445473 40 H 11.181252 10.267074 12.418954 11.599735 12.619130 41 H 11.281489 9.551380 12.218451 10.634661 11.931264 42 H 9.192315 8.493038 10.294522 9.673400 10.521180 43 H 2.930335 4.329844 4.269556 5.333118 5.316152 44 H 9.628277 8.118003 10.318328 8.919593 9.998999 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335469 3.267975 0.000000 34 H 9.980531 2.630749 1.779236 0.000000 35 H 8.314023 3.063891 4.268554 4.764266 0.000000 36 H 10.041471 2.503809 4.731818 4.557648 1.775864 37 H 9.103409 2.482274 4.865427 4.903052 1.774210 38 H 8.708775 4.050780 2.606307 3.473612 3.496212 39 H 10.595423 4.318951 4.553418 4.597001 3.563779 40 H 13.978768 4.505826 6.160822 4.659402 6.478493 41 H 13.079232 5.806010 6.626755 6.133300 5.586610 42 H 11.785409 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723880 5.440616 5.937714 44 H 10.963287 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866897 5.949485 7.118372 6.728795 46 H 4.607328 5.585626 4.433178 5.980614 3.873815 47 H 2.679967 8.980219 7.720861 9.143747 8.229177 48 H 2.681645 8.063458 6.643619 8.310670 6.133720 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984413 6.176387 6.089272 4.956722 0.000000 41 H 4.539055 6.305995 4.811032 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587032 6.720664 8.402524 9.378248 44 H 7.336752 8.394897 3.707292 4.751696 7.212176 45 H 8.028029 6.750546 7.502115 9.377107 11.220052 46 H 5.572203 4.981684 4.349469 6.058833 9.512662 47 H 9.767851 8.559972 8.846231 10.815680 13.321220 48 H 7.891020 7.263064 6.410691 8.124082 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532958 7.671657 0.000000 44 H 5.915870 4.171001 9.359892 0.000000 45 H 11.718484 9.246820 2.268852 10.115390 0.000000 46 H 8.534108 7.940674 4.799771 7.370485 4.300816 47 H 13.268956 11.108330 4.719277 11.245611 2.455906 48 H 10.578118 10.068751 6.354238 8.872817 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863833011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3072 360. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 2 cycles NFock= 2 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 0.000000359 -0.000001187 -0.000000906 2 9 0.000000191 -0.000001213 -0.000000279 3 9 -0.000000023 0.000000022 -0.000000099 4 8 -0.000000093 0.000000561 0.000000230 5 7 -0.000000218 -0.000000569 0.000001329 6 7 0.000000228 0.000000045 -0.000000603 7 7 -0.000000236 0.000000053 0.000001402 8 7 -0.000000256 -0.000000818 0.000002191 9 7 0.000000030 0.000001705 -0.000000061 10 6 -0.000000040 -0.000000058 -0.000000002 11 6 0.000000181 -0.000000251 -0.000000739 12 6 -0.000000001 -0.000000660 0.000000531 13 6 -0.000000020 -0.000000041 -0.000000055 14 6 0.000000166 0.000000401 -0.000001183 15 6 0.000000018 -0.000000430 -0.000000574 16 6 0.000000191 -0.000000597 -0.000000149 17 6 -0.000000108 0.000000538 0.000000122 18 6 0.000000358 -0.000000286 -0.000000463 19 6 0.000000056 -0.000000617 -0.000000174 20 6 -0.000000022 0.000000595 0.000000096 21 6 -0.000000258 -0.000000840 0.000001517 22 6 0.000000233 -0.000000921 -0.000000902 23 6 0.000000039 0.000000023 -0.000000121 24 6 0.000000023 0.000000182 -0.000000731 25 6 -0.000000436 -0.000000008 0.000002122 26 6 -0.000000216 -0.000000229 -0.000000536 27 6 0.000000085 0.000000743 -0.000000028 28 6 0.000000145 0.000000211 -0.000000352 29 6 -0.000000298 0.000001130 -0.000000037 30 6 0.000000002 0.000001029 -0.000000534 31 6 -0.000000499 0.000001155 0.000000161 32 1 0.000000235 -0.000000662 -0.000000858 33 1 -0.000000018 -0.000000596 0.000000575 34 1 0.000000062 -0.000001133 0.000000375 35 1 0.000000089 0.000000829 -0.000001007 36 1 0.000000173 0.000000515 -0.000001193 37 1 0.000000286 0.000000269 -0.000001674 38 1 -0.000000200 0.000000568 0.000000717 39 1 -0.000000179 0.000000983 0.000000253 40 1 0.000000174 -0.000001057 -0.000000300 41 1 -0.000000160 0.000001045 0.000000201 42 1 -0.000000069 -0.000001470 0.000001382 43 1 0.000000272 -0.000001294 -0.000000901 44 1 -0.000000492 0.000000310 0.000002459 45 1 0.000000267 -0.000000672 -0.000000745 46 1 -0.000000005 0.000001009 -0.000000138 47 1 0.000000173 0.000000005 -0.000000453 48 1 -0.000000190 0.000001683 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000050 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 Trust test= 0.00D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00311 0.00476 0.00605 Eigenvalues --- 0.00683 0.00957 0.01236 0.01354 0.01461 Eigenvalues --- 0.01746 0.01835 0.01902 0.01997 0.02017 Eigenvalues --- 0.02081 0.02090 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02381 Eigenvalues --- 0.02444 0.02514 0.02818 0.02989 0.03795 Eigenvalues --- 0.04753 0.04890 0.05197 0.05524 0.05596 Eigenvalues --- 0.05617 0.05817 0.05957 0.06437 0.07116 Eigenvalues --- 0.07975 0.08143 0.08267 0.09417 0.12443 Eigenvalues --- 0.14411 0.15074 0.15316 0.15982 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16016 0.16086 0.16114 0.16273 0.17298 Eigenvalues --- 0.18072 0.18714 0.19961 0.20813 0.21953 Eigenvalues --- 0.22387 0.22678 0.22975 0.23930 0.24069 Eigenvalues --- 0.24194 0.24389 0.24793 0.24982 0.25020 Eigenvalues --- 0.25247 0.25554 0.25758 0.26003 0.26458 Eigenvalues --- 0.26928 0.27608 0.28287 0.29175 0.30732 Eigenvalues --- 0.31547 0.31797 0.32877 0.34294 0.34427 Eigenvalues --- 0.34538 0.34653 0.34693 0.34832 0.35162 Eigenvalues --- 0.35257 0.35422 0.35488 0.35522 0.35579 Eigenvalues --- 0.35626 0.35677 0.35716 0.35938 0.36093 Eigenvalues --- 0.36123 0.40643 0.41047 0.41370 0.41846 Eigenvalues --- 0.42287 0.42659 0.43929 0.44181 0.45325 Eigenvalues --- 0.45580 0.46140 0.46517 0.46952 0.47167 Eigenvalues --- 0.47223 0.47953 0.48860 0.49381 0.50866 Eigenvalues --- 0.51481 0.53064 0.53515 0.54808 0.59400 Eigenvalues --- 0.62159 0.63417 1.25209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.80485326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.75791804D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 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A21 1.95480 -0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A38 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 -0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A78 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 0.00000 0.00000 -0.00000 -0.00000 2.09926 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D2 3.11544 -0.00000 0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D4 3.13420 0.00000 0.00000 -0.00001 -0.00001 3.13419 D5 -2.78673 -0.00000 0.00000 -0.00001 -0.00001 -2.78674 D6 -0.70915 0.00000 0.00000 -0.00001 -0.00001 -0.70916 D7 1.41679 0.00000 0.00000 -0.00001 -0.00001 1.41679 D8 3.11943 -0.00000 0.00000 -0.00000 -0.00000 3.11943 D9 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D10 -0.99455 0.00000 0.00000 0.00000 0.00000 -0.99454 D11 1.09369 -0.00000 0.00000 -0.00000 -0.00000 1.09369 D12 -3.13108 0.00000 0.00000 -0.00000 -0.00000 -3.13108 D13 2.12051 -0.00000 0.00000 -0.00000 -0.00000 2.12051 D14 -2.07444 -0.00000 0.00000 -0.00000 -0.00000 -2.07445 D15 -0.01602 -0.00000 0.00000 -0.00000 -0.00000 -0.01603 D16 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D19 0.02645 0.00000 0.00000 0.00000 0.00000 0.02645 D20 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00696 D21 -3.11414 0.00000 0.00000 0.00000 0.00000 -3.11413 D22 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13389 D24 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D25 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D26 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D27 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D28 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D29 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91058 0.00000 0.00000 -0.00000 -0.00000 -0.91058 D31 1.26167 -0.00000 0.00000 -0.00000 -0.00000 1.26166 D32 -2.97388 0.00000 0.00000 -0.00000 -0.00000 -2.97388 D33 -2.97828 0.00000 0.00000 -0.00000 -0.00000 -2.97829 D34 -0.80604 0.00000 0.00000 -0.00000 -0.00000 -0.80605 D35 1.24160 0.00000 0.00000 -0.00000 -0.00000 1.24160 D36 1.18370 0.00000 0.00000 -0.00000 -0.00000 1.18370 D37 -2.92724 0.00000 0.00000 -0.00000 -0.00000 -2.92724 D38 -0.87960 0.00000 0.00000 -0.00000 -0.00000 -0.87960 D39 1.15526 0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 0.00000 0.00000 0.00000 0.00000 -0.93074 D41 -3.03058 -0.00000 0.00000 0.00000 0.00000 -3.03057 D42 -3.08121 0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 0.00000 0.00000 0.00000 0.00000 1.11598 D44 -0.98386 0.00000 0.00000 0.00000 0.00000 -0.98385 D45 -0.97218 -0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 -0.00000 0.00000 0.00000 0.00000 -3.05818 D47 1.12517 -0.00000 0.00000 0.00000 0.00000 1.12517 D48 -3.09395 0.00000 0.00000 0.00000 0.00000 -3.09394 D49 0.05422 0.00000 0.00000 0.00001 0.00001 0.05422 D50 1.13287 0.00000 0.00000 0.00000 0.00000 1.13287 D51 -2.00215 0.00000 0.00000 0.00001 0.00001 -2.00215 D52 -0.98260 -0.00000 0.00000 0.00000 0.00000 -0.98260 D53 2.16557 -0.00000 0.00000 0.00001 0.00001 2.16557 D54 1.12657 0.00000 0.00000 -0.00000 -0.00000 1.12657 D55 -0.97742 0.00000 0.00000 -0.00000 -0.00000 -0.97743 D56 -3.06562 0.00000 0.00000 -0.00000 -0.00000 -3.06562 D57 -1.07920 -0.00000 0.00000 -0.00000 -0.00000 -1.07920 D58 3.10000 -0.00000 0.00000 -0.00000 -0.00000 3.09999 D59 1.01180 -0.00000 0.00000 -0.00000 -0.00000 1.01180 D60 -3.12123 0.00000 0.00000 -0.00000 -0.00000 -3.12124 D61 1.05796 0.00000 0.00000 -0.00000 -0.00000 1.05796 D62 -1.03023 0.00000 0.00000 -0.00000 -0.00000 -1.03024 D63 1.96582 0.00000 0.00000 -0.00000 -0.00000 1.96581 D64 -1.21254 0.00000 0.00000 -0.00000 -0.00000 -1.21254 D65 -2.13112 0.00000 0.00000 -0.00000 -0.00000 -2.13113 D66 0.97371 -0.00000 0.00000 -0.00000 -0.00000 0.97370 D67 -0.07144 0.00000 0.00000 -0.00000 -0.00000 -0.07144 D68 3.03339 -0.00000 0.00000 -0.00000 -0.00000 3.03339 D69 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D70 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D71 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D72 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D73 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D74 0.00608 -0.00000 0.00000 -0.00000 -0.00000 0.00608 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12938 0.00000 0.00000 0.00000 0.00000 -3.12937 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D82 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00085 D86 -3.13676 0.00000 0.00000 0.00001 0.00001 -3.13675 D87 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D88 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D89 -3.05942 0.00000 0.00000 0.00010 0.00010 -3.05932 D90 0.08307 0.00000 0.00000 0.00010 0.00010 0.08317 D91 0.08634 0.00000 0.00000 0.00011 0.00011 0.08645 D92 -3.05435 0.00000 0.00000 0.00011 0.00011 -3.05425 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D101 -3.13696 -0.00000 0.00000 0.00001 0.00001 -3.13696 D102 0.01102 0.00000 0.00000 0.00001 0.00001 0.01103 D103 0.00374 -0.00000 0.00000 0.00001 0.00001 0.00374 D104 -3.13147 0.00000 0.00000 0.00001 0.00001 -3.13145 D105 3.13769 -0.00000 0.00000 -0.00001 -0.00001 3.13768 D106 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 0.00000 -0.00001 -0.00001 -0.00304 D108 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D112 -0.00519 -0.00000 0.00000 -0.00001 -0.00001 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13795 -0.00000 0.00000 -0.00001 -0.00001 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.436708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797276 2.573589 2 9 0 -3.572543 -1.098402 1.758836 3 9 0 -7.054921 -1.117144 -1.393179 4 8 0 -0.881713 0.252788 -1.295749 5 7 0 -2.101989 2.062040 0.695723 6 7 0 1.546509 -1.029317 0.246042 7 7 0 -1.784178 2.764212 -0.427594 8 7 0 -3.431860 3.813251 0.716027 9 7 0 8.648444 1.035963 -1.643972 10 6 0 -1.568321 -0.225329 -0.156088 11 6 0 -0.895454 -1.586224 0.253990 12 6 0 -1.422381 0.808352 0.996997 13 6 0 -3.056917 -0.468015 -0.479523 14 6 0 -0.814773 -2.554203 -0.940779 15 6 0 0.474841 -1.414747 0.869830 16 6 0 -3.985582 -0.889110 0.476967 17 6 0 -3.549148 -0.279346 -1.777024 18 6 0 2.658878 -1.000624 1.069812 19 6 0 -5.327526 -1.114226 0.205052 20 6 0 -4.888522 -0.492227 -2.102427 21 6 0 -3.085900 2.704594 1.356689 22 6 0 2.416887 -1.384946 2.367404 23 6 0 -5.756562 -0.906225 -1.100434 24 6 0 3.952183 -0.572675 0.505852 25 6 0 -2.612499 3.799579 -0.367573 26 6 0 5.139523 -0.613034 1.258981 27 6 0 4.011814 -0.108559 -0.820247 28 6 0 6.346348 -0.200702 0.711945 29 6 0 5.214490 0.305651 -1.377606 30 6 0 6.393541 0.263669 -0.614558 31 6 0 7.637192 0.689624 -1.183055 32 1 0 -1.540540 -2.025538 1.019933 33 1 0 -0.360866 1.019676 1.141198 34 1 0 -1.843042 0.425647 1.926030 35 1 0 -0.159447 -2.148570 -1.712258 36 1 0 -1.805392 -2.721174 -1.370673 37 1 0 -0.415384 -3.517961 -0.613585 38 1 0 -1.053946 1.213269 -1.363797 39 1 0 -2.850308 0.035645 -2.542278 40 1 0 -6.007808 -1.438515 0.982796 41 1 0 -5.257985 -0.342913 -3.110330 42 1 0 -3.505710 2.338480 2.282908 43 1 0 3.105255 -1.444833 3.197215 44 1 0 -2.617603 4.566490 -1.129494 45 1 0 5.127210 -0.974914 2.281447 46 1 0 3.099449 -0.077020 -1.403520 47 1 0 7.255330 -0.237469 1.302282 48 1 0 5.248248 0.663120 -2.401028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674504 4.289146 6.324136 0.000000 5 N 5.155476 3.644328 6.245178 2.954391 0.000000 6 N 2.575824 5.338352 8.756674 3.149154 4.803148 7 N 6.021462 4.785239 6.616495 2.806312 1.362311 8 N 7.242393 5.023104 6.471793 4.819480 2.199025 9 N 9.387917 12.864180 15.852269 9.568621 11.049833 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109556 6.393139 2.404962 3.867904 12 C 3.743363 2.973097 6.414513 2.420261 1.457520 13 C 5.060989 2.381913 4.152128 2.432550 2.948604 14 C 3.922451 4.124630 6.419443 2.830138 5.064065 15 C 1.768390 4.155926 7.868105 3.051335 4.331098 16 C 5.261827 1.362936 3.601428 3.752394 3.507857 17 C 6.304869 3.629560 3.624870 2.762246 3.700112 18 C 2.554118 6.270161 10.021865 4.438773 5.673245 19 C 6.562379 2.344027 2.353347 4.887370 4.553407 20 C 7.443751 4.124149 2.363649 4.154551 4.703051 21 C 6.041077 3.855039 6.157969 4.231457 1.348271 22 C 1.725343 6.027083 10.194549 5.194384 5.924227 23 C 7.528838 3.603096 1.347561 5.014541 5.039115 24 C 4.000226 7.646428 11.182983 5.224338 6.605359 25 C 7.163126 5.425266 6.705307 4.054239 2.100062 26 C 4.728745 8.739881 12.489697 6.597846 7.740334 27 C 4.998145 8.071798 11.127358 4.929835 6.662450 28 C 6.106231 10.014302 13.596522 7.515408 8.746122 29 C 6.318843 9.435072 12.351641 6.096982 7.804771 30 C 6.798022 10.334944 13.541566 7.307083 8.782084 31 C 8.226276 11.726463 14.804281 8.530842 10.013240 32 H 2.780668 2.352572 6.087420 3.314696 4.138674 33 H 3.351193 3.896486 7.469902 2.607319 2.077614 34 H 3.479478 2.311245 6.368755 3.366585 2.063611 35 H 4.396223 4.980018 6.979485 2.541981 5.225043 36 H 4.791939 3.943354 5.489169 3.115004 5.218917 37 H 3.806170 4.631447 7.103178 3.860228 5.974557 38 H 5.275987 4.630118 6.437653 0.978171 2.461793 39 H 6.521096 4.506358 4.508671 2.340161 3.892416 40 H 6.955939 2.578455 2.616291 5.859106 5.252782 41 H 8.400557 5.207711 2.603271 4.774863 5.498195 42 H 5.944445 3.477251 6.168618 4.903291 2.136822 43 H 2.457689 6.839732 11.153845 6.242160 6.758033 44 H 8.098141 6.430036 7.215471 4.652847 3.141583 45 H 4.459170 8.716311 12.725070 7.100052 7.999933 46 H 4.927121 7.453804 10.207506 3.996253 6.003111 47 H 6.805361 10.871636 14.588441 8.555792 9.654795 48 H 7.141160 9.910287 12.472091 6.242310 8.097705 6 7 8 9 10 6 N 0.000000 7 N 5.092948 0.000000 8 N 6.960999 2.263451 0.000000 9 N 7.633808 10.644530 12.618109 0.000000 10 C 3.241955 3.009595 4.532492 10.401295 0.000000 11 C 2.504673 4.492291 5.983407 10.077902 1.572561 12 C 3.571452 2.446578 3.625791 10.413839 1.555442 13 C 4.693936 3.474169 4.460847 11.858894 1.542539 14 C 3.051142 5.430344 7.080862 10.145750 2.570453 15 C 1.298514 4.924447 6.528241 8.895671 2.577156 16 C 5.538683 4.360180 4.740881 12.954648 2.585443 17 C 5.533621 3.768199 4.793579 12.269026 2.560083 18 C 1.384480 6.013066 7.771464 6.883837 4.469130 19 C 6.874681 5.291299 5.304213 14.260783 3.879714 20 C 6.871200 4.800668 5.348147 13.630664 3.857876 21 C 6.052672 2.209458 1.326369 12.226329 3.629874 22 C 2.320389 6.532723 7.997258 7.796425 4.857428 23 C 7.427179 5.450198 5.565719 14.545506 4.347042 24 C 2.462376 6.701640 8.590961 5.409651 5.570887 25 C 6.402508 1.327292 1.358576 11.665145 4.163522 26 C 3.756207 7.885934 9.662060 4.843434 6.866433 27 C 2.839454 6.480780 8.552719 4.846317 5.620734 28 C 4.893069 8.728959 10.570014 3.518427 7.962165 29 C 4.227584 7.478529 9.562737 3.520844 6.912350 30 C 5.089810 8.553523 10.531310 2.596289 7.990029 31 C 6.487951 9.676614 11.657078 1.164055 9.307700 32 H 3.334851 5.009631 6.144990 10.967432 2.150477 33 H 2.939005 2.744145 4.173229 9.430010 2.165857 34 H 4.053188 3.318419 3.932469 11.099039 2.198740 35 H 2.828065 5.331560 7.221396 9.366154 2.847007 36 H 4.087956 5.565906 7.049711 11.111861 2.785797 37 H 3.283493 6.432254 8.038262 10.195729 3.518522 38 H 3.792511 1.953238 4.091461 9.708054 1.947487 39 H 5.314214 3.612976 5.022456 11.577085 2.721305 40 H 7.601180 6.123003 5.855571 15.093994 4.741088 41 H 7.618236 5.377604 5.937123 14.051344 4.728106 42 H 6.404357 3.239096 2.153025 12.839018 4.034265 43 H 3.363297 7.400125 8.748578 7.766491 5.879978 44 H 7.109500 2.106055 2.153215 11.817492 5.001004 45 H 4.119133 8.311874 9.931503 5.643725 7.164747 46 H 2.457549 5.733658 7.892064 5.664618 4.833855 47 H 5.859463 9.680664 11.444128 3.498973 8.943367 48 H 4.855327 7.600266 9.745955 3.503353 7.231508 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541723 2.545768 0.000000 14 C 1.539794 3.928223 3.097119 0.000000 15 C 1.512075 2.925371 3.897483 2.497952 0.000000 16 C 3.175622 3.117981 1.398075 3.851826 4.508437 17 C 3.588180 3.660794 1.400498 3.653914 4.948480 18 C 3.693477 4.464793 5.945959 4.303758 2.231930 19 C 4.457403 4.424211 2.458027 4.873540 5.848051 20 C 4.763835 4.828257 2.447280 4.711327 6.200888 21 C 4.942177 2.548020 3.665783 6.171817 5.466707 22 C 3.934289 4.629098 6.237651 4.770205 2.452582 23 C 5.091879 5.111176 2.804575 5.211775 6.555221 24 C 4.958861 5.570853 7.078800 5.361256 3.596314 25 C 5.686955 3.496551 4.292132 6.628041 6.184823 26 C 6.195002 6.719193 8.380039 6.637825 4.749046 27 C 5.236292 5.802894 7.086061 5.412176 4.131908 28 C 7.387360 7.839171 9.482218 7.717002 5.997785 29 C 6.600963 7.066790 8.355914 6.687421 5.520418 30 C 7.570068 7.998902 9.479703 7.746394 6.328626 31 C 8.947102 9.318937 10.779567 9.056314 7.742222 32 H 1.093527 2.836445 2.640767 2.156528 2.111245 33 H 2.804217 1.091910 3.479749 4.160921 2.588139 34 H 2.782313 1.089276 2.838805 4.260919 3.142481 35 H 2.173493 4.204576 3.569207 1.090492 2.758260 36 H 2.180740 4.267331 2.727121 1.092709 3.453414 37 H 2.171350 4.724935 4.037059 1.093342 2.723330 38 H 3.237207 2.423438 2.760534 3.798682 3.772631 39 H 3.777701 3.893908 2.133381 3.662719 4.980234 40 H 5.166153 5.106344 3.433366 5.649116 6.483676 41 H 5.647667 5.736497 3.432418 5.416538 7.060863 42 H 5.131593 2.887060 3.963440 6.447607 5.650512 43 H 4.968726 5.515187 7.241888 5.806919 3.512364 44 H 6.537255 4.480415 5.095262 7.347794 7.023938 45 H 6.384103 6.908473 8.652159 6.941474 4.881665 46 H 4.580860 5.195509 6.237587 4.655287 3.721048 47 H 8.327865 8.745834 10.467589 8.690520 6.895508 48 H 7.060718 7.487654 8.599268 7.017387 6.148289 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671788 6.867627 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202732 2.429828 0.000000 21 C 3.807630 4.351856 6.842033 4.575429 5.043272 22 C 6.694118 7.347938 1.374776 8.045184 8.610768 23 C 2.371678 2.392369 8.691290 1.389831 1.388840 24 C 7.944122 7.846498 1.474391 9.300364 9.217791 25 C 4.958065 4.416049 7.272926 5.643115 5.158448 26 C 9.162712 9.209868 2.517858 10.531907 10.577114 27 C 8.139433 7.623171 2.489686 9.449120 9.000398 28 C 10.357504 10.204018 3.790169 11.720529 11.585680 29 C 9.460879 8.792219 3.771918 10.754300 10.160356 30 C 10.499834 10.025131 4.287569 11.830206 11.404827 31 C 11.846390 11.243927 5.719787 13.163002 12.614894 32 H 2.750366 3.860915 4.322967 3.979420 4.827957 33 H 4.150089 4.513160 3.633946 5.486130 5.771189 34 H 2.901525 4.137683 4.799442 4.180264 5.132827 35 H 4.584567 3.871468 4.123184 5.608475 5.025919 36 H 3.394623 3.027926 5.370844 4.179787 3.874192 37 H 4.565794 4.654320 4.315309 5.529670 5.601847 38 H 4.050049 2.936781 4.960729 5.112925 4.261251 39 H 3.355571 1.083148 6.668746 3.873839 2.150915 40 H 2.155715 3.873666 8.678178 1.082974 3.415678 41 H 3.845262 2.168380 8.976797 3.404631 1.083820 42 H 3.729482 4.830936 7.115010 4.422407 5.399651 43 H 7.615021 8.389427 2.218652 8.954001 9.638160 44 H 5.849415 4.976866 7.979409 6.433913 5.629768 45 H 9.290129 9.603863 2.749797 10.659847 10.943776 46 H 7.375187 6.662153 2.676661 8.641597 8.029231 47 H 11.289990 11.234795 4.665171 12.660998 12.614677 48 H 9.795708 8.869712 4.638924 11.036195 10.206767 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810187 2.546035 9.846377 0.000000 25 C 2.096707 7.723608 5.706734 7.935649 0.000000 26 C 8.869824 3.039276 11.152465 1.406630 9.067011 27 C 7.939170 3.786037 9.804894 1.406235 7.704543 28 C 9.890588 4.425341 12.258178 2.431638 9.870590 29 C 9.062438 4.970896 11.041262 2.431520 8.630728 30 C 9.985175 5.236775 12.215963 2.813364 9.678451 31 C 11.202460 6.645389 13.488744 4.245597 10.742114 32 H 4.987554 4.229333 4.850120 5.704831 6.083277 33 H 3.211105 3.873202 6.152036 4.641297 3.882539 34 H 2.657527 4.649736 5.123379 6.049643 4.151638 35 H 6.444825 4.885106 5.765887 4.930412 6.573136 36 H 6.206220 5.795374 4.356468 6.425501 6.646642 37 H 7.052222 4.632257 5.965431 5.385489 7.644228 38 H 3.708629 5.720075 5.164902 5.634404 3.179709 39 H 4.730829 7.339373 3.378216 7.478973 4.353515 40 H 5.083571 8.537885 2.164787 10.008925 6.386645 41 H 5.827479 9.486572 2.146062 9.897311 5.628636 42 H 1.080815 6.996298 5.200140 8.200788 3.155580 43 H 7.676958 1.079826 9.863655 2.953198 8.538401 44 H 3.141188 8.543651 6.309083 8.499851 1.081065 45 H 9.047051 2.742511 11.397295 2.166846 9.471863 46 H 7.322204 4.049250 8.899909 2.149077 6.980512 47 H 10.751731 5.085442 13.248759 3.414300 10.791674 48 H 9.367287 5.911779 11.191972 3.414224 8.704232 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387694 2.793949 0.000000 29 C 2.793062 1.388758 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831950 6.155461 8.101103 7.537444 8.417937 33 H 5.738805 4.923465 6.830834 6.159448 7.019703 34 H 7.090840 6.488971 8.302555 7.793406 8.621028 35 H 6.266196 4.728292 7.210847 5.917296 7.068627 36 H 7.719532 6.400673 8.782991 7.644636 8.758054 37 H 6.542331 5.591674 7.647369 6.848301 7.788594 38 H 6.969462 5.263516 7.814881 6.333818 7.545075 39 H 8.871739 7.076362 9.758294 8.152934 9.445467 40 H 11.181264 10.267062 12.418966 11.599724 12.619129 41 H 11.281490 9.551365 12.218451 10.634646 11.931256 42 H 9.192383 8.492981 10.294582 9.673347 10.521184 43 H 2.930338 4.329835 4.269556 5.333109 5.316147 44 H 9.628358 8.117936 10.318403 8.919529 9.999007 45 H 1.084687 3.408106 2.132848 3.877646 3.394780 46 H 3.396781 1.083334 3.877221 2.149537 3.404346 47 H 2.149317 3.878420 1.084480 3.412009 2.160578 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335467 3.267975 0.000000 34 H 9.980528 2.630746 1.779235 0.000000 35 H 8.314023 3.063891 4.268555 4.764266 0.000000 36 H 10.041471 2.503808 4.731819 4.557648 1.775864 37 H 9.103409 2.482274 4.865427 4.903049 1.774210 38 H 8.708775 4.050779 2.606307 3.473612 3.496214 39 H 10.595416 4.318948 4.553420 4.597006 3.563770 40 H 13.978766 4.505825 6.160824 4.659406 6.478489 41 H 13.079224 5.806006 6.626757 6.133306 5.586599 42 H 11.785410 4.949914 3.596219 2.559445 6.876950 43 H 6.654406 5.163446 4.723876 5.440611 5.937714 44 H 10.963292 7.016761 4.777949 5.204110 7.174550 45 H 4.590586 6.866885 5.949582 7.118448 6.728736 46 H 4.607327 5.585637 4.433069 5.980534 3.873892 47 H 2.679967 8.980213 7.720932 9.143804 8.229135 48 H 2.681644 8.063467 6.643542 8.310609 6.133772 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832713 0.000000 39 H 3.172469 4.719833 2.450007 0.000000 40 H 4.984409 6.176385 6.089269 4.956722 0.000000 41 H 4.539045 6.305985 4.811031 2.502578 4.303052 42 H 6.468372 7.227564 4.536045 5.386559 4.713436 43 H 6.827085 5.587034 6.720661 8.402519 9.378252 44 H 7.336750 8.394896 3.707292 4.751702 7.212166 45 H 8.027974 6.750455 7.502176 9.377118 11.220073 46 H 5.572261 4.981779 4.349381 6.058801 9.512639 47 H 9.767812 8.559908 8.846281 10.815690 13.321239 48 H 7.891065 7.263134 6.410629 8.124056 11.940097 41 42 43 44 45 41 H 0.000000 42 H 6.272747 0.000000 43 H 10.532954 7.671654 0.000000 44 H 5.915874 4.171001 9.359889 0.000000 45 H 11.718488 9.246939 2.268867 10.115523 0.000000 46 H 8.534084 7.940561 4.799761 7.370343 4.300815 47 H 13.268960 11.108425 4.719281 11.245726 2.455908 48 H 10.578097 10.068657 6.354228 8.872694 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693491 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1867956690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 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 0.000000216 -0.000001237 -0.000000747 2 9 0.000000156 -0.000001200 -0.000000229 3 9 -0.000000089 0.000000037 -0.000000161 4 8 -0.000000245 0.000000461 0.000000168 5 7 -0.000000461 -0.000000406 0.000001175 6 7 -0.000000500 -0.000000273 -0.000000207 7 7 -0.000000241 0.000000181 0.000001520 8 7 -0.000000456 -0.000000676 0.000001999 9 7 -0.000000821 0.000001420 0.000000360 10 6 0.000000079 -0.000000239 0.000000286 11 6 0.000000128 -0.000000119 -0.000000649 12 6 0.000000029 -0.000000715 0.000000291 13 6 0.000000082 -0.000000089 0.000000014 14 6 0.000000190 0.000000362 -0.000001163 15 6 0.000000708 -0.000000124 -0.000001316 16 6 0.000000140 -0.000000608 -0.000000168 17 6 -0.000000091 0.000000633 0.000000064 18 6 -0.000000131 -0.000000093 -0.000000733 19 6 -0.000000194 -0.000000580 -0.000000516 20 6 -0.000000276 0.000000550 0.000000065 21 6 0.000000153 -0.000000989 0.000001637 22 6 0.000000197 -0.000001185 -0.000000557 23 6 0.000000348 -0.000000030 0.000000348 24 6 0.000000198 -0.000000041 0.000000057 25 6 -0.000000229 -0.000000258 0.000002155 26 6 0.000001011 0.000000096 -0.000000768 27 6 -0.000000311 0.000000875 -0.000000710 28 6 -0.000000359 0.000000345 -0.000000885 29 6 0.000000622 0.000001217 0.000000011 30 6 -0.000000066 0.000000693 0.000000470 31 6 0.000000408 0.000001485 -0.000000426 32 1 0.000000333 -0.000000693 -0.000000816 33 1 -0.000000069 -0.000000555 0.000000576 34 1 -0.000000019 -0.000001130 0.000000391 35 1 0.000000084 0.000000845 -0.000000992 36 1 0.000000136 0.000000478 -0.000001251 37 1 0.000000288 0.000000204 -0.000001712 38 1 -0.000000143 0.000000718 0.000000669 39 1 -0.000000055 0.000001035 0.000000195 40 1 0.000000293 -0.000001039 -0.000000310 41 1 -0.000000154 0.000001058 0.000000167 42 1 -0.000000193 -0.000001424 0.000001520 43 1 0.000000486 -0.000001322 -0.000000747 44 1 -0.000000545 0.000000328 0.000002498 45 1 0.000000111 -0.000000670 -0.000000629 46 1 -0.000000309 0.000000945 -0.000000285 47 1 -0.000000152 0.000000050 -0.000000598 48 1 -0.000000287 0.000001681 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000125 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -1.91D-11 DEPred=-2.44D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00242 0.00320 0.00483 0.00571 Eigenvalues --- 0.00695 0.00957 0.01225 0.01356 0.01461 Eigenvalues --- 0.01746 0.01811 0.01900 0.01997 0.02017 Eigenvalues --- 0.02082 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02374 Eigenvalues --- 0.02444 0.02520 0.02810 0.02975 0.03795 Eigenvalues --- 0.04749 0.04880 0.05199 0.05524 0.05600 Eigenvalues --- 0.05615 0.05808 0.05934 0.06437 0.07103 Eigenvalues --- 0.07952 0.08149 0.08266 0.09404 0.12400 Eigenvalues --- 0.14408 0.14932 0.15261 0.15981 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16022 0.16078 0.16113 0.16287 0.17300 Eigenvalues --- 0.18095 0.18656 0.19779 0.20453 0.21957 Eigenvalues --- 0.22386 0.22670 0.22944 0.23913 0.24036 Eigenvalues --- 0.24194 0.24411 0.24779 0.24948 0.25010 Eigenvalues --- 0.25248 0.25552 0.25774 0.26020 0.26450 Eigenvalues --- 0.26976 0.27540 0.28236 0.29127 0.30737 Eigenvalues --- 0.31546 0.31808 0.32705 0.34171 0.34424 Eigenvalues --- 0.34539 0.34657 0.34695 0.34827 0.35150 Eigenvalues --- 0.35215 0.35435 0.35454 0.35518 0.35542 Eigenvalues --- 0.35632 0.35713 0.35739 0.35947 0.36097 Eigenvalues --- 0.36129 0.40713 0.41003 0.41367 0.41994 Eigenvalues --- 0.42421 0.42698 0.43888 0.44202 0.45301 Eigenvalues --- 0.45571 0.46184 0.46601 0.46818 0.47121 Eigenvalues --- 0.47189 0.47974 0.48744 0.49474 0.50673 Eigenvalues --- 0.51485 0.53088 0.53470 0.54771 0.59347 Eigenvalues --- 0.62226 0.63485 1.25573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.27008835D-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: 0.38769 0.61231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 -0.00000 0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 -0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 0.00000 2.70653 A1 1.55623 0.00000 -0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 -0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 -0.00000 -0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 -0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 -0.00000 0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 -0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 -0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 -0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 -0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 0.00000 -0.00000 -0.00000 -0.00000 1.97863 A37 2.10722 -0.00000 -0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 -0.00000 -0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 -0.00000 -0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 -0.00000 -0.00000 -0.00000 -0.00000 2.05665 A44 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A45 1.99806 -0.00000 -0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 -0.00000 -0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 0.00000 -0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 -0.00000 -0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06849 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 0.00000 -0.00000 -0.00000 -0.00000 2.09316 A54 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A55 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3.14009 D116 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00050 D117 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.114594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797300 2.573577 2 9 0 -3.572541 -1.098417 1.758833 3 9 0 -7.054926 -1.117127 -1.393174 4 8 0 -0.881716 0.252789 -1.295751 5 7 0 -2.101984 2.062035 0.695730 6 7 0 1.546508 -1.029319 0.246038 7 7 0 -1.784170 2.764212 -0.427583 8 7 0 -3.431849 3.813251 0.716043 9 7 0 8.648443 1.035967 -1.643970 10 6 0 -1.568322 -0.225332 -0.156090 11 6 0 -0.895455 -1.586229 0.253980 12 6 0 -1.422380 0.808344 0.997000 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814775 -2.554201 -0.940794 15 6 0 0.474841 -1.414756 0.869821 16 6 0 -3.985582 -0.889115 0.476966 17 6 0 -3.549153 -0.279333 -1.777021 18 6 0 2.658877 -1.000629 1.069808 19 6 0 -5.327528 -1.114226 0.205052 20 6 0 -4.888529 -0.492208 -2.102422 21 6 0 -3.085892 2.704591 1.356700 22 6 0 2.416886 -1.384966 2.367396 23 6 0 -5.756567 -0.906213 -1.100430 24 6 0 3.952182 -0.572674 0.505851 25 6 0 -2.612487 3.799581 -0.367557 26 6 0 5.139509 -0.612968 1.259003 27 6 0 4.011824 -0.108618 -0.820268 28 6 0 6.346334 -0.200635 0.711967 29 6 0 5.214501 0.305592 -1.377627 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689627 -1.183054 32 1 0 -1.540539 -2.025548 1.019923 33 1 0 -0.360864 1.019665 1.141202 34 1 0 -1.843043 0.425636 1.926030 35 1 0 -0.159448 -2.148564 -1.712271 36 1 0 -1.805394 -2.721170 -1.370689 37 1 0 -0.415387 -3.517962 -0.613606 38 1 0 -1.053943 1.213271 -1.363792 39 1 0 -2.850314 0.035662 -2.542274 40 1 0 -6.007808 -1.438519 0.982796 41 1 0 -5.257994 -0.342885 -3.110323 42 1 0 -3.505704 2.338475 2.282917 43 1 0 3.105255 -1.444866 3.197205 44 1 0 -2.617588 4.566496 -1.129474 45 1 0 5.127187 -0.974793 2.281489 46 1 0 3.099468 -0.077127 -1.403558 47 1 0 7.255306 -0.237352 1.302323 48 1 0 5.248268 0.663012 -2.401066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149156 4.803143 7 N 6.021465 4.785247 6.616497 2.806311 1.362311 8 N 7.242398 5.023115 6.471793 4.819479 2.199025 9 N 9.387919 12.864180 15.852272 9.568624 11.049828 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743367 2.973099 6.414511 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021868 4.438775 5.673240 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855049 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224340 6.605352 25 C 7.163130 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739869 12.489695 6.597837 7.740294 27 C 4.998146 8.071807 11.127366 4.929852 6.662480 28 C 6.106232 10.014291 13.596520 7.515400 8.746086 29 C 6.318845 9.435080 12.351649 6.096996 7.804798 30 C 6.798024 10.334943 13.541570 7.307085 8.782078 31 C 8.226277 11.726462 14.804284 8.530845 10.013235 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479484 2.311245 6.368749 3.366586 2.063611 35 H 4.396222 4.980018 6.979492 2.541979 5.225042 36 H 4.791938 3.943355 5.489176 3.115000 5.218918 37 H 3.806169 4.631446 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603270 4.774862 5.498189 42 H 5.944453 3.477262 6.168614 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242165 6.758037 44 H 8.098144 6.430046 7.215475 4.652846 3.141583 45 H 4.459171 8.716291 12.725066 7.100037 7.999867 46 H 4.927123 7.453822 10.207519 3.996285 6.003177 47 H 6.805362 10.871619 14.588436 8.555779 9.654741 48 H 7.141162 9.910301 12.472102 6.242332 8.097754 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644522 12.618099 0.000000 10 C 3.241954 3.009596 4.532493 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413838 1.555442 13 C 4.693937 3.474173 4.460850 11.858896 1.542539 14 C 3.051146 5.430343 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360186 4.740888 12.954648 2.585443 17 C 5.533625 3.768198 4.793576 12.269029 2.560083 18 C 1.384481 6.013059 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304219 14.260785 3.879714 20 C 6.871204 4.800667 5.348144 13.630668 3.857876 21 C 6.052667 2.209458 1.326369 12.226322 3.629876 22 C 2.320389 6.532721 7.997257 7.796428 4.857429 23 C 7.427182 5.450200 5.565719 14.545508 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665134 4.163523 26 C 3.756209 7.885889 9.662008 4.843434 6.866422 27 C 2.839451 6.480810 8.552753 4.846318 5.620746 28 C 4.893071 8.728917 10.569965 3.518427 7.962155 29 C 4.227582 7.478556 9.562766 3.520844 6.912361 30 C 5.089811 8.553513 10.531299 2.596289 7.990029 31 C 6.487951 9.676605 11.657068 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939000 2.744145 4.173228 9.430009 2.165857 34 H 4.053186 3.318419 3.932469 11.099040 2.198739 35 H 2.828068 5.331558 7.221395 9.366155 2.847007 36 H 4.087959 5.565906 7.049713 11.111861 2.785796 37 H 3.283498 6.432253 8.038264 10.195731 3.518522 38 H 3.792506 1.953237 4.091459 9.708050 1.947488 39 H 5.314217 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855579 15.093994 4.741088 41 H 7.618241 5.377602 5.937116 14.051349 4.728106 42 H 6.404354 3.239096 2.153025 12.839014 4.034267 43 H 3.363297 7.400128 8.748582 7.766495 5.879981 44 H 7.109492 2.106055 2.153214 11.817479 5.001005 45 H 4.119138 8.311804 9.931419 5.643724 7.164728 46 H 2.457544 5.733730 7.892139 5.664618 4.833882 47 H 5.859465 9.680603 11.444054 3.498973 8.943351 48 H 4.855324 7.600319 9.746014 3.503353 7.231526 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945960 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719164 8.380032 6.637845 4.749048 27 C 5.236290 5.802918 7.086072 5.412159 4.131907 28 C 7.387363 7.839146 9.482211 7.717019 5.997787 29 C 6.600961 7.066810 8.355923 6.687407 5.520417 30 C 7.570068 7.998899 9.479704 7.746396 6.328626 31 C 8.947102 9.318936 10.779568 9.056315 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963441 6.447611 5.650515 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908424 8.652145 6.941509 4.881670 46 H 4.580855 5.195561 6.237607 4.655250 3.721045 47 H 8.327868 8.745796 10.467577 8.690545 6.895510 48 H 7.060714 7.487691 8.599284 7.017360 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387599 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351852 6.842027 4.575433 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209864 2.517859 10.531901 10.577112 27 C 8.139441 7.623181 2.489687 9.449129 9.000408 28 C 10.357496 10.204015 3.790169 11.720523 11.585678 29 C 9.460887 8.792229 3.771918 10.754308 10.160366 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846390 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394625 3.027931 5.370847 4.179792 3.874200 37 H 4.565795 4.654325 4.315315 5.529673 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729487 4.830932 7.115006 4.422410 5.399645 43 H 7.615021 8.389430 2.218652 8.954001 9.638163 44 H 5.849423 4.976866 7.979400 6.433921 5.629768 45 H 9.290114 9.603856 2.749799 10.659836 10.943771 46 H 7.375204 6.662171 2.676662 8.641613 8.029247 47 H 11.289977 11.234788 4.665171 12.660988 12.614672 48 H 9.795721 8.869727 4.638924 11.036208 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119365 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935637 0.000000 26 C 8.869778 3.039275 11.152461 1.406630 9.066959 27 C 7.939201 3.786040 9.804902 1.406236 7.704575 28 C 9.890547 4.425342 12.258174 2.431638 9.870542 29 C 9.062465 4.970899 11.041270 2.431521 8.630757 30 C 9.985167 5.236777 12.215965 2.813365 9.678439 31 C 11.202453 6.645391 13.488747 4.245598 10.742102 32 H 4.987559 4.229331 4.850123 5.704830 6.083281 33 H 3.211104 3.873202 6.152035 4.641291 3.882537 34 H 2.657527 4.649739 5.123373 6.049641 4.151638 35 H 6.444825 4.885106 5.765893 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634399 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827472 9.486575 2.146062 9.897315 5.628632 42 H 1.080815 6.996300 5.200137 8.200781 3.155580 43 H 7.676962 1.079826 9.863656 2.953200 8.538404 44 H 3.141188 8.543648 6.309087 8.499837 1.081065 45 H 9.046976 2.742509 11.397288 2.166847 9.471782 46 H 7.322272 4.049254 8.899923 2.149077 6.980588 47 H 10.751668 5.085441 13.248752 3.414299 10.791602 48 H 9.367341 5.911782 11.191984 3.414225 8.704292 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831953 6.155457 8.101105 7.537441 8.417937 33 H 5.738770 4.923494 6.830804 6.159473 7.019700 34 H 7.090815 6.488995 8.302533 7.793426 8.621027 35 H 6.266217 4.728273 7.210864 5.917280 7.068629 36 H 7.719551 6.400657 8.783007 7.644623 8.758055 37 H 6.542364 5.591648 7.647396 6.848279 7.788597 38 H 6.969437 5.263536 7.814858 6.333835 7.545071 39 H 8.871736 7.076374 9.758292 8.152945 9.445471 40 H 11.181257 10.267069 12.418958 11.599730 12.619129 41 H 11.281490 9.551375 12.218452 10.634656 11.931262 42 H 9.192341 8.493012 10.294543 9.673375 10.521178 43 H 2.930336 4.329841 4.269556 5.333115 5.316150 44 H 9.628304 8.117969 10.318350 8.919558 9.998993 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335466 3.267975 0.000000 34 H 9.980528 2.630749 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103411 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318951 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079230 5.806010 6.626755 6.133300 5.586608 42 H 11.785405 4.949921 3.596219 2.559446 6.876952 43 H 6.654410 5.163444 4.723880 5.440617 5.937713 44 H 10.963279 7.016765 4.777948 5.204110 7.174548 45 H 4.590585 6.866892 5.949523 7.118403 6.728772 46 H 4.607327 5.585631 4.433132 5.980581 3.873847 47 H 2.679967 8.980216 7.720887 9.143769 8.229161 48 H 2.681644 8.063462 6.643585 8.310644 6.133742 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450006 0.000000 40 H 4.984413 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536044 5.386553 4.713440 43 H 6.827085 5.587032 6.720663 8.402523 9.378249 44 H 7.336751 8.394896 3.707291 4.751697 7.212176 45 H 8.028008 6.750512 7.502137 9.377112 11.220060 46 H 5.572227 4.981724 4.349429 6.058821 9.512652 47 H 9.767836 8.559948 8.846248 10.815684 13.321227 48 H 7.891040 7.263095 6.410662 8.124072 11.940109 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671660 0.000000 44 H 5.915871 4.171001 9.359891 0.000000 45 H 11.718487 9.246868 2.268858 10.115439 0.000000 46 H 8.534099 7.940626 4.799768 7.370420 4.300816 47 H 13.268958 11.108366 4.719279 11.245650 2.455906 48 H 10.578110 10.068709 6.354234 8.872757 4.962195 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865034011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000001197 -0.000000943 2 9 0.000000201 -0.000001209 -0.000000304 3 9 0.000000002 0.000000025 -0.000000096 4 8 -0.000000111 0.000000580 0.000000221 5 7 -0.000000143 -0.000000565 0.000001174 6 7 0.000000130 0.000000036 -0.000000567 7 7 -0.000000298 0.000000028 0.000001564 8 7 -0.000000343 -0.000000643 0.000002132 9 7 -0.000000170 0.000001633 0.000000039 10 6 0.000000015 -0.000000065 0.000000027 11 6 0.000000160 -0.000000196 -0.000000660 12 6 -0.000000014 -0.000000625 0.000000551 13 6 -0.000000020 -0.000000052 -0.000000024 14 6 0.000000167 0.000000380 -0.000001170 15 6 0.000000090 -0.000000426 -0.000000633 16 6 0.000000132 -0.000000604 -0.000000166 17 6 -0.000000074 0.000000540 0.000000138 18 6 0.000000229 -0.000000298 -0.000000551 19 6 0.000000129 -0.000000608 -0.000000156 20 6 -0.000000054 0.000000594 0.000000078 21 6 -0.000000151 -0.000000985 0.000001565 22 6 0.000000256 -0.000000937 -0.000000823 23 6 -0.000000013 0.000000012 -0.000000098 24 6 0.000000024 0.000000129 -0.000000542 25 6 -0.000000393 -0.000000067 0.000002085 26 6 0.000000050 -0.000000178 -0.000000538 27 6 -0.000000025 0.000000777 -0.000000203 28 6 0.000000083 0.000000205 -0.000000347 29 6 -0.000000242 0.000001159 -0.000000119 30 6 -0.000000106 0.000000908 -0.000000245 31 6 -0.000000070 0.000001318 -0.000000079 32 1 0.000000245 -0.000000643 -0.000000884 33 1 -0.000000064 -0.000000609 0.000000571 34 1 0.000000070 -0.000001126 0.000000353 35 1 0.000000095 0.000000834 -0.000001019 36 1 0.000000169 0.000000508 -0.000001201 37 1 0.000000284 0.000000259 -0.000001678 38 1 -0.000000199 0.000000556 0.000000711 39 1 -0.000000173 0.000000986 0.000000239 40 1 0.000000172 -0.000001055 -0.000000312 41 1 -0.000000162 0.000001049 0.000000184 42 1 -0.000000095 -0.000001468 0.000001420 43 1 0.000000309 -0.000001303 -0.000000859 44 1 -0.000000501 0.000000314 0.000002467 45 1 0.000000227 -0.000000670 -0.000000732 46 1 -0.000000058 0.000000996 -0.000000158 47 1 0.000000123 0.000000014 -0.000000483 48 1 -0.000000203 0.000001693 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000695 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 0.000000022 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= -3.09D-11 DEPred=-4.11D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00094 0.00242 0.00305 0.00475 0.00611 Eigenvalues --- 0.00681 0.00959 0.01238 0.01356 0.01460 Eigenvalues --- 0.01746 0.01837 0.01902 0.01998 0.02017 Eigenvalues --- 0.02081 0.02089 0.02110 0.02125 0.02130 Eigenvalues --- 0.02136 0.02147 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02383 Eigenvalues --- 0.02444 0.02516 0.02821 0.02992 0.03795 Eigenvalues --- 0.04753 0.04894 0.05200 0.05524 0.05598 Eigenvalues --- 0.05616 0.05817 0.05981 0.06436 0.07118 Eigenvalues --- 0.08009 0.08141 0.08276 0.09421 0.12456 Eigenvalues --- 0.14411 0.15141 0.15285 0.15988 0.16001 Eigenvalues --- 0.16001 0.16004 0.16008 0.16008 0.16010 Eigenvalues --- 0.16015 0.16090 0.16115 0.16282 0.17301 Eigenvalues --- 0.18075 0.18727 0.19917 0.20831 0.21958 Eigenvalues --- 0.22387 0.22679 0.23007 0.23936 0.24069 Eigenvalues --- 0.24205 0.24388 0.24798 0.24985 0.25013 Eigenvalues --- 0.25240 0.25564 0.25764 0.25996 0.26453 Eigenvalues --- 0.26956 0.27588 0.28280 0.29196 0.30738 Eigenvalues --- 0.31534 0.31810 0.32915 0.34279 0.34431 Eigenvalues --- 0.34537 0.34654 0.34694 0.34838 0.35170 Eigenvalues --- 0.35257 0.35437 0.35482 0.35527 0.35559 Eigenvalues --- 0.35630 0.35687 0.35721 0.35952 0.36121 Eigenvalues --- 0.36123 0.40761 0.41029 0.41381 0.41993 Eigenvalues --- 0.42301 0.42693 0.43900 0.44203 0.45321 Eigenvalues --- 0.45572 0.46154 0.46566 0.46900 0.47163 Eigenvalues --- 0.47202 0.47953 0.48860 0.49364 0.50746 Eigenvalues --- 0.51475 0.53040 0.53514 0.54793 0.59413 Eigenvalues --- 0.62283 0.63444 1.25500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.10234541D-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: 0.76503 0.23497 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 3.34177 -0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 -0.00000 0.00000 -0.00000 2.54652 R5 2.67171 0.00000 -0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 -0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90979 0.00000 -0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.524228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797298 2.573579 2 9 0 -3.572542 -1.098413 1.758834 3 9 0 -7.054926 -1.117129 -1.393174 4 8 0 -0.881715 0.252787 -1.295751 5 7 0 -2.101984 2.062036 0.695727 6 7 0 1.546507 -1.029319 0.246039 7 7 0 -1.784169 2.764211 -0.427588 8 7 0 -3.431848 3.813252 0.716036 9 7 0 8.648442 1.035970 -1.643970 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253983 12 6 0 -1.422380 0.808346 0.996998 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814775 -2.554203 -0.940789 15 6 0 0.474840 -1.414755 0.869823 16 6 0 -3.985582 -0.889113 0.476967 17 6 0 -3.549152 -0.279336 -1.777021 18 6 0 2.658877 -1.000629 1.069809 19 6 0 -5.327528 -1.114225 0.205053 20 6 0 -4.888528 -0.492212 -2.102422 21 6 0 -3.085892 2.704593 1.356696 22 6 0 2.416886 -1.384964 2.367398 23 6 0 -5.756566 -0.906215 -1.100430 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612487 3.799580 -0.367564 26 6 0 5.139513 -0.612985 1.258997 27 6 0 4.011821 -0.108602 -0.820262 28 6 0 6.346337 -0.200651 0.711962 29 6 0 5.214497 0.305609 -1.377621 30 6 0 6.393539 0.263674 -0.614556 31 6 0 7.637190 0.689630 -1.183054 32 1 0 -1.540539 -2.025546 1.019926 33 1 0 -0.360864 1.019667 1.141201 34 1 0 -1.843043 0.425639 1.926030 35 1 0 -0.159449 -2.148567 -1.712267 36 1 0 -1.805394 -2.721172 -1.370684 37 1 0 -0.415387 -3.517964 -0.613600 38 1 0 -1.053943 1.213269 -1.363793 39 1 0 -2.850313 0.035658 -2.542274 40 1 0 -6.007808 -1.438516 0.982797 41 1 0 -5.257992 -0.342891 -3.110324 42 1 0 -3.505704 2.338478 2.282913 43 1 0 3.105256 -1.444863 3.197207 44 1 0 -2.617588 4.566494 -1.129482 45 1 0 5.127193 -0.974825 2.281478 46 1 0 3.099462 -0.077098 -1.403548 47 1 0 7.255312 -0.237381 1.302312 48 1 0 5.248261 0.663044 -2.401055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457980 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756676 3.149155 4.803143 7 N 6.021467 4.785246 6.616497 2.806311 1.362311 8 N 7.242400 5.023114 6.471793 4.819479 2.199025 9 N 9.387918 12.864179 15.852271 9.568622 11.049826 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673240 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041085 3.855048 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194387 5.924228 23 C 7.528839 3.603095 1.347561 5.014540 5.039114 24 C 4.000226 7.646426 11.182984 5.224339 6.605352 25 C 7.163131 5.425275 6.705309 4.054238 2.100062 26 C 4.728746 8.739872 12.489696 6.597839 7.740302 27 C 4.998146 8.071804 11.127364 4.929846 6.662469 28 C 6.106232 10.014293 13.596521 7.515401 8.746093 29 C 6.318844 9.435077 12.351646 6.096991 7.804787 30 C 6.798024 10.334942 13.541568 7.307084 8.782076 31 C 8.226277 11.726461 14.804283 8.530843 10.013233 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351198 3.896486 7.469900 2.607321 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980018 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489175 3.115001 5.218917 37 H 3.806167 4.631446 7.103183 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498189 42 H 5.944455 3.477262 6.168615 4.903291 2.136823 43 H 2.457690 6.839731 11.153847 6.242165 6.758039 44 H 8.098146 6.430045 7.215475 4.652845 3.141583 45 H 4.459171 8.716296 12.725067 7.100041 7.999883 46 H 4.927122 7.453816 10.207515 3.996275 6.003157 47 H 6.805362 10.871623 14.588437 8.555782 9.654752 48 H 7.141162 9.910296 12.472099 6.242325 8.097737 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644518 12.618095 0.000000 10 C 3.241954 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413836 1.555442 13 C 4.693936 3.474172 4.460850 11.858894 1.542539 14 C 3.051146 5.430343 7.080863 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360185 4.740888 12.954647 2.585443 17 C 5.533624 3.768198 4.793576 12.269027 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630666 3.857876 21 C 6.052667 2.209458 1.326369 12.226319 3.629876 22 C 2.320389 6.532723 7.997259 7.796427 4.857429 23 C 7.427181 5.450200 5.565719 14.545507 4.347042 24 C 2.462376 6.701629 8.590950 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665131 4.163523 26 C 3.756209 7.885898 9.662019 4.843434 6.866425 27 C 2.839452 6.480798 8.552740 4.846318 5.620742 28 C 4.893071 8.728924 10.569974 3.518427 7.962157 29 C 4.227583 7.478544 9.562753 3.520844 6.912357 30 C 5.089811 8.553511 10.531297 2.596289 7.990028 31 C 6.487951 9.676602 11.657065 1.164055 9.307699 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.939000 2.744145 4.173228 9.430007 2.165857 34 H 4.053186 3.318419 3.932469 11.099038 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195733 3.518522 38 H 3.792506 1.953237 4.091459 9.708048 1.947488 39 H 5.314216 3.612972 5.022449 11.577086 2.721304 40 H 7.601180 6.123008 5.855578 15.093994 4.741088 41 H 7.618239 5.377602 5.937117 14.051347 4.728106 42 H 6.404354 3.239096 2.153025 12.839011 4.034267 43 H 3.363297 7.400130 8.748583 7.766494 5.879981 44 H 7.109491 2.106055 2.153214 11.817475 5.001005 45 H 4.119137 8.311820 9.931439 5.643725 7.164733 46 H 2.457546 5.733706 7.892115 5.664618 4.833874 47 H 5.859465 9.680616 11.444070 3.498973 8.943354 48 H 4.855325 7.600300 9.745993 3.503353 7.231520 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925371 3.897483 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464790 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211780 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195005 6.719171 8.380033 6.637841 4.749048 27 C 5.236290 5.802910 7.086068 5.412164 4.131907 28 C 7.387362 7.839151 9.482212 7.717015 5.997787 29 C 6.600962 7.066803 8.355920 6.687412 5.520417 30 C 7.570068 7.998898 9.479703 7.746397 6.328626 31 C 8.947102 9.318934 10.779567 9.056317 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569208 1.090492 2.758259 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662724 4.980236 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416545 7.060866 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347793 7.023936 45 H 6.384108 6.908437 8.652149 6.941501 4.881669 46 H 4.580856 5.195545 6.237601 4.655261 3.721046 47 H 8.327868 8.745804 10.467580 8.690539 6.895509 48 H 7.060715 7.487679 8.599279 7.017369 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807636 4.351853 6.842028 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958071 4.416047 7.272918 5.643122 5.158447 26 C 9.162706 9.209865 2.517859 10.531903 10.577113 27 C 8.139438 7.623178 2.489687 9.449126 9.000405 28 C 10.357498 10.204015 3.790169 11.720525 11.585679 29 C 9.460884 8.792225 3.771918 10.754305 10.160363 30 C 10.499834 10.025133 4.287570 11.830206 11.404830 31 C 11.846390 11.243929 5.719788 13.163003 12.614896 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633941 5.486129 5.771188 34 H 2.901523 4.137679 4.799441 4.180260 5.132821 35 H 4.584569 3.871473 4.123187 5.608478 5.025925 36 H 3.394624 3.027930 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315314 5.529672 5.601852 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729487 4.830932 7.115007 4.422410 5.399646 43 H 7.615022 8.389430 2.218652 8.954002 9.638163 44 H 5.849422 4.976865 7.979400 6.433920 5.629768 45 H 9.290118 9.603858 2.749798 10.659839 10.943773 46 H 7.375199 6.662166 2.676662 8.641608 8.029242 47 H 11.289980 11.234789 4.665171 12.660990 12.614673 48 H 9.795717 8.869722 4.638924 11.036204 10.206776 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810179 2.546036 9.846379 0.000000 25 C 2.096707 7.723608 5.706736 7.935637 0.000000 26 C 8.869788 3.039276 11.152462 1.406630 9.066969 27 C 7.939190 3.786039 9.804900 1.406236 7.704562 28 C 9.890555 4.425342 12.258175 2.431638 9.870550 29 C 9.062454 4.970899 11.041267 2.431521 8.630743 30 C 9.985166 5.236777 12.215964 2.813365 9.678437 31 C 11.202450 6.645391 13.488746 4.245598 10.742099 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873204 6.152035 4.641291 3.882538 34 H 2.657527 4.649740 5.123374 6.049641 4.151638 35 H 6.444825 4.885106 5.765892 4.930415 6.573134 36 H 6.206223 5.795374 4.356474 6.425504 6.646643 37 H 7.052224 4.632257 5.965436 5.385495 7.644229 38 H 3.708629 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478975 4.353509 40 H 5.083576 8.537884 2.164787 10.008923 6.386653 41 H 5.827473 9.486575 2.146062 9.897314 5.628632 42 H 1.080815 6.996302 5.200137 8.200781 3.155580 43 H 7.676964 1.079826 9.863656 2.953199 8.538405 44 H 3.141188 8.543650 6.309087 8.499837 1.081065 45 H 9.046994 2.742510 11.397290 2.166847 9.471801 46 H 7.322250 4.049253 8.899919 2.149077 6.980563 47 H 10.751682 5.085442 13.248754 3.414299 10.791617 48 H 9.367322 5.911782 11.191980 3.414225 8.704270 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831952 6.155458 8.101105 7.537442 8.417937 33 H 5.738778 4.923484 6.830810 6.159464 7.019699 34 H 7.090822 6.488988 8.302539 7.793420 8.621026 35 H 6.266212 4.728279 7.210861 5.917285 7.068630 36 H 7.719547 6.400662 8.783004 7.644627 8.758056 37 H 6.542357 5.591657 7.647391 6.848287 7.788598 38 H 6.969442 5.263528 7.814862 6.333828 7.545069 39 H 8.871737 7.076370 9.758292 8.152941 9.445469 40 H 11.181259 10.267066 12.418960 11.599728 12.619129 41 H 11.281490 9.551372 12.218452 10.634653 11.931260 42 H 9.192351 8.493002 10.294551 9.673364 10.521177 43 H 2.930337 4.329840 4.269557 5.333114 5.316149 44 H 9.628315 8.117955 10.318359 8.919544 9.998991 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980527 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103413 2.482274 4.865428 4.903052 1.774210 38 H 8.708769 4.050780 2.606307 3.473612 3.496212 39 H 10.595418 4.318951 4.553418 4.597001 3.563776 40 H 13.978766 4.505827 6.160822 4.659402 6.478492 41 H 13.079228 5.806010 6.626756 6.133300 5.586607 42 H 11.785403 4.949921 3.596219 2.559446 6.876952 43 H 6.654410 5.163444 4.723881 5.440618 5.937713 44 H 10.963276 7.016764 4.777948 5.204110 7.174548 45 H 4.590585 6.866890 5.949538 7.118415 6.728763 46 H 4.607327 5.585632 4.433113 5.980567 3.873860 47 H 2.679967 8.980215 7.720897 9.143778 8.229155 48 H 2.681644 8.063463 6.643572 8.310633 6.133752 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172473 4.719838 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539053 6.305993 4.811033 2.502579 4.303052 42 H 6.468376 7.227569 4.536045 5.386553 4.713440 43 H 6.827084 5.587032 6.720664 8.402523 9.378251 44 H 7.336751 8.394896 3.707291 4.751697 7.212175 45 H 8.028000 6.750498 7.502146 9.377114 11.220064 46 H 5.572237 4.981741 4.349413 6.058815 9.512648 47 H 9.767831 8.559939 8.846254 10.815685 13.321230 48 H 7.891048 7.263107 6.410650 8.124066 11.940105 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718487 9.246886 2.268860 10.115458 0.000000 46 H 8.534095 7.940606 4.799766 7.370395 4.300816 47 H 13.268959 11.108379 4.719280 11.245665 2.455906 48 H 10.578106 10.068691 6.354233 8.872734 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623304 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865565072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3319 2890. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001232 -0.000000856 2 9 0.000000202 -0.000001212 -0.000000289 3 9 0.000000033 0.000000034 -0.000000094 4 8 -0.000000110 0.000000546 0.000000222 5 7 -0.000000161 -0.000000525 0.000001166 6 7 0.000000067 0.000000015 -0.000000523 7 7 -0.000000300 0.000000054 0.000001529 8 7 -0.000000332 -0.000000665 0.000002136 9 7 -0.000000309 0.000001583 0.000000108 10 6 0.000000024 -0.000000083 0.000000023 11 6 0.000000136 -0.000000196 -0.000000683 12 6 -0.000000025 -0.000000631 0.000000525 13 6 0.000000027 -0.000000055 0.000000028 14 6 0.000000177 0.000000376 -0.000001170 15 6 0.000000282 -0.000000360 -0.000000747 16 6 0.000000059 -0.000000621 -0.000000162 17 6 -0.000000088 0.000000553 0.000000096 18 6 0.000000049 -0.000000283 -0.000000682 19 6 0.000000113 -0.000000596 -0.000000225 20 6 -0.000000121 0.000000578 0.000000090 21 6 -0.000000178 -0.000000983 0.000001597 22 6 0.000000274 -0.000000967 -0.000000745 23 6 0.000000013 -0.000000002 -0.000000028 24 6 0.000000114 0.000000078 -0.000000338 25 6 -0.000000363 -0.000000088 0.000002085 26 6 0.000000236 -0.000000118 -0.000000579 27 6 -0.000000116 0.000000785 -0.000000313 28 6 -0.000000008 0.000000235 -0.000000439 29 6 -0.000000049 0.000001188 -0.000000148 30 6 -0.000000109 0.000000841 -0.000000050 31 6 0.000000050 0.000001370 -0.000000172 32 1 0.000000232 -0.000000651 -0.000000865 33 1 -0.000000033 -0.000000605 0.000000575 34 1 0.000000059 -0.000001139 0.000000372 35 1 0.000000094 0.000000836 -0.000001012 36 1 0.000000159 0.000000507 -0.000001204 37 1 0.000000284 0.000000261 -0.000001677 38 1 -0.000000206 0.000000588 0.000000719 39 1 -0.000000152 0.000000999 0.000000221 40 1 0.000000191 -0.000001050 -0.000000322 41 1 -0.000000155 0.000001055 0.000000180 42 1 -0.000000097 -0.000001464 0.000001419 43 1 0.000000326 -0.000001307 -0.000000840 44 1 -0.000000502 0.000000315 0.000002471 45 1 0.000000192 -0.000000649 -0.000000741 46 1 -0.000000113 0.000000970 -0.000000187 47 1 0.000000067 0.000000039 -0.000000509 48 1 -0.000000218 0.000001678 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 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 61 DE= 1.00D-11 DEPred=-3.52D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00093 0.00242 0.00320 0.00481 0.00590 Eigenvalues --- 0.00691 0.00956 0.01230 0.01356 0.01462 Eigenvalues --- 0.01746 0.01827 0.01900 0.01997 0.02017 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02148 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02376 Eigenvalues --- 0.02444 0.02519 0.02818 0.02977 0.03795 Eigenvalues --- 0.04755 0.04884 0.05196 0.05524 0.05597 Eigenvalues --- 0.05616 0.05814 0.05946 0.06439 0.07110 Eigenvalues --- 0.07981 0.08145 0.08265 0.09410 0.12428 Eigenvalues --- 0.14381 0.15034 0.15291 0.15983 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16010 Eigenvalues --- 0.16016 0.16084 0.16117 0.16283 0.17298 Eigenvalues --- 0.18086 0.18695 0.19868 0.20625 0.21955 Eigenvalues --- 0.22382 0.22668 0.22968 0.23922 0.24051 Eigenvalues --- 0.24189 0.24399 0.24778 0.24957 0.25008 Eigenvalues --- 0.25247 0.25564 0.25771 0.26027 0.26457 Eigenvalues --- 0.26966 0.27562 0.28235 0.29150 0.30741 Eigenvalues --- 0.31550 0.31804 0.32746 0.34229 0.34427 Eigenvalues --- 0.34539 0.34656 0.34697 0.34829 0.35168 Eigenvalues --- 0.35231 0.35436 0.35468 0.35520 0.35545 Eigenvalues --- 0.35631 0.35703 0.35722 0.35946 0.36104 Eigenvalues --- 0.36122 0.40812 0.41029 0.41350 0.41950 Eigenvalues --- 0.42394 0.42681 0.43896 0.44190 0.45311 Eigenvalues --- 0.45581 0.46164 0.46543 0.46871 0.47144 Eigenvalues --- 0.47182 0.47972 0.48823 0.49438 0.50668 Eigenvalues --- 0.51481 0.53100 0.53489 0.54789 0.59385 Eigenvalues --- 0.62235 0.63473 1.25551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.78886901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.27702462D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 A41 2.16179 0.00000 0.00000 -0.00000 -0.00000 2.16179 A42 2.13309 -0.00000 0.00000 -0.00000 -0.00000 2.13309 A43 2.05665 0.00000 0.00000 -0.00000 -0.00000 2.05665 A44 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A45 1.99805 0.00000 0.00000 -0.00000 -0.00000 1.99805 A46 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A47 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 A48 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.20900 0.00000 0.00000 -0.00000 -0.00000 2.20900 A57 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A58 2.10507 0.00000 0.00000 -0.00000 -0.00000 2.10507 A59 2.25057 0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 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0.00000 0.00000 3.13868 D30 -0.91058 -0.00000 0.00000 0.00000 0.00000 -0.91058 D31 1.26166 0.00000 0.00000 0.00000 0.00000 1.26167 D32 -2.97388 -0.00000 0.00000 0.00000 0.00000 -2.97388 D33 -2.97828 -0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.80604 0.00000 0.00000 0.00000 0.00000 -0.80604 D35 1.24160 -0.00000 0.00000 0.00000 0.00000 1.24160 D36 1.18370 -0.00000 0.00000 0.00000 0.00000 1.18370 D37 -2.92724 0.00000 0.00000 0.00000 0.00000 -2.92724 D38 -0.87960 -0.00000 0.00000 0.00000 0.00000 -0.87960 D39 1.15526 -0.00000 0.00000 -0.00000 -0.00000 1.15526 D40 -0.93075 -0.00000 0.00000 -0.00000 -0.00000 -0.93075 D41 -3.03058 0.00000 0.00000 -0.00000 -0.00000 -3.03058 D42 -3.08121 -0.00000 0.00000 -0.00000 -0.00000 -3.08121 D43 1.11597 -0.00000 0.00000 -0.00000 -0.00000 1.11597 D44 -0.98386 0.00000 0.00000 -0.00000 -0.00000 -0.98386 D45 -0.97218 0.00000 0.00000 -0.00000 -0.00000 -0.97218 D46 -3.05819 0.00000 0.00000 -0.00000 -0.00000 -3.05819 D47 1.12517 0.00000 0.00000 -0.00000 -0.00000 1.12517 D48 -3.09395 0.00000 0.00000 -0.00000 -0.00000 -3.09395 D49 0.05422 -0.00000 0.00000 -0.00000 -0.00000 0.05422 D50 1.13287 -0.00000 0.00000 -0.00000 -0.00000 1.13287 D51 -2.00215 -0.00000 0.00000 -0.00000 -0.00000 -2.00215 D52 -0.98260 0.00000 0.00000 -0.00000 -0.00000 -0.98260 D53 2.16557 0.00000 0.00000 -0.00000 -0.00000 2.16557 D54 1.12657 -0.00000 0.00000 0.00000 0.00000 1.12657 D55 -0.97742 -0.00000 0.00000 0.00000 0.00000 -0.97742 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.07920 0.00000 0.00000 -0.00000 -0.00000 -1.07920 D58 3.09999 0.00000 0.00000 0.00000 0.00000 3.10000 D59 1.01180 0.00000 0.00000 0.00000 0.00000 1.01180 D60 -3.12123 -0.00000 0.00000 0.00000 0.00000 -3.12123 D61 1.05796 -0.00000 0.00000 0.00000 0.00000 1.05796 D62 -1.03023 -0.00000 0.00000 0.00000 0.00000 -1.03023 D63 1.96582 -0.00000 0.00000 0.00000 0.00000 1.96582 D64 -1.21254 -0.00000 0.00000 0.00000 0.00000 -1.21254 D65 -2.13112 -0.00000 0.00000 0.00000 0.00000 -2.13112 D66 0.97371 0.00000 0.00000 0.00000 0.00000 0.97371 D67 -0.07144 -0.00000 0.00000 0.00000 0.00000 -0.07144 D68 3.03339 0.00000 0.00000 0.00000 0.00000 3.03339 D69 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D72 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D73 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D74 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12938 -0.00000 0.00000 -0.00000 -0.00000 -3.12938 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00278 0.00000 0.00000 -0.00000 -0.00000 0.00278 D79 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D82 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D86 -3.13675 -0.00000 0.00000 -0.00001 -0.00001 -3.13676 D87 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D89 -3.05937 -0.00000 0.00000 -0.00005 -0.00005 -3.05942 D90 0.08313 -0.00000 0.00000 -0.00005 -0.00005 0.08308 D91 0.08640 -0.00000 0.00000 -0.00006 -0.00006 0.08634 D92 -3.05430 -0.00000 0.00000 -0.00006 -0.00006 -3.05435 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D100 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D102 0.01103 -0.00000 0.00000 -0.00001 -0.00001 0.01102 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D107 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.974649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797313 2.573570 2 9 0 -3.572540 -1.098421 1.758831 3 9 0 -7.054928 -1.117118 -1.393173 4 8 0 -0.881717 0.252791 -1.295751 5 7 0 -2.101982 2.062033 0.695736 6 7 0 1.546507 -1.029319 0.246035 7 7 0 -1.784168 2.764213 -0.427576 8 7 0 -3.431844 3.813250 0.716056 9 7 0 8.648443 1.035967 -1.643970 10 6 0 -1.568322 -0.225332 -0.156091 11 6 0 -0.895455 -1.586231 0.253975 12 6 0 -1.422379 0.808341 0.997001 13 6 0 -3.056920 -0.468013 -0.479524 14 6 0 -0.814776 -2.554200 -0.940802 15 6 0 0.474840 -1.414761 0.869816 16 6 0 -3.985582 -0.889115 0.476965 17 6 0 -3.549154 -0.279327 -1.777021 18 6 0 2.658876 -1.000633 1.069806 19 6 0 -5.327528 -1.114224 0.205051 20 6 0 -4.888530 -0.492200 -2.102421 21 6 0 -3.085888 2.704588 1.356710 22 6 0 2.416885 -1.384977 2.367392 23 6 0 -5.756568 -0.906207 -1.100430 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612485 3.799583 -0.367545 26 6 0 5.139501 -0.612929 1.259016 27 6 0 4.011831 -0.108655 -0.820282 28 6 0 6.346326 -0.200596 0.711980 29 6 0 5.214508 0.305555 -1.377641 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689628 -1.183054 32 1 0 -1.540539 -2.025551 1.019916 33 1 0 -0.360862 1.019660 1.141204 34 1 0 -1.843041 0.425629 1.926031 35 1 0 -0.159449 -2.148561 -1.712278 36 1 0 -1.805395 -2.721166 -1.370697 37 1 0 -0.415389 -3.517962 -0.613617 38 1 0 -1.053943 1.213274 -1.363789 39 1 0 -2.850316 0.035671 -2.542273 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257996 -0.342873 -3.110321 42 1 0 -3.505699 2.338470 2.282927 43 1 0 3.105255 -1.444885 3.197200 44 1 0 -2.617586 4.566500 -1.129460 45 1 0 5.127174 -0.974720 2.281513 46 1 0 3.099480 -0.077192 -1.403582 47 1 0 7.255292 -0.237282 1.302347 48 1 0 5.248280 0.662946 -2.401089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674510 4.289147 6.324135 0.000000 5 N 5.155483 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338349 8.756677 3.149156 4.803141 7 N 6.021468 4.785247 6.616496 2.806312 1.362311 8 N 7.242400 5.023116 6.471794 4.819480 2.199025 9 N 9.387920 12.864179 15.852273 9.568624 11.049827 10 C 3.913646 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973100 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922448 4.124629 6.419450 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051337 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270157 10.021868 4.438776 5.673237 19 C 6.562378 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157969 4.231457 1.348271 22 C 1.725343 6.027079 10.194550 5.194389 5.924227 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646424 11.182985 5.224340 6.605348 25 C 7.163132 5.425277 6.705309 4.054239 2.100062 26 C 4.728746 8.739862 12.489693 6.597831 7.740270 27 C 4.998147 8.071812 11.127370 4.929860 6.662500 28 C 6.106233 10.014285 13.596518 7.515394 8.746066 29 C 6.318846 9.435084 12.351652 6.097003 7.804815 30 C 6.798025 10.334942 13.541570 7.307086 8.782076 31 C 8.226279 11.726461 14.804285 8.530845 10.013234 32 H 2.780665 2.352571 6.087424 3.314696 4.138678 33 H 3.351199 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368748 3.366586 2.063611 35 H 4.396221 4.980018 6.979493 2.541979 5.225042 36 H 4.791936 3.943355 5.489178 3.115000 5.218918 37 H 3.806166 4.631446 7.103185 3.860227 5.974558 38 H 5.275991 4.630121 6.437656 0.978171 2.461792 39 H 6.521100 4.506358 4.508672 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944454 3.477264 6.168616 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242168 6.758040 44 H 8.098147 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716279 12.725062 7.100026 7.999828 46 H 4.927123 7.453832 10.207525 3.996304 6.003218 47 H 6.805362 10.871610 14.588432 8.555770 9.654709 48 H 7.141163 9.910309 12.472107 6.242344 8.097785 6 7 8 9 10 6 N 0.000000 7 N 5.092939 0.000000 8 N 6.960990 2.263451 0.000000 9 N 7.633808 10.644521 12.618097 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571446 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474173 4.460851 11.858896 1.542539 14 C 3.051148 5.430344 7.080865 10.145751 2.570453 15 C 1.298514 4.924445 6.528240 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533625 3.768197 4.793577 12.269029 2.560083 18 C 1.384481 6.013057 7.771453 6.883838 4.469129 19 C 6.874682 5.291303 5.304220 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052664 2.209458 1.326369 12.226320 3.629876 22 C 2.320389 6.532722 7.997256 7.796429 4.857429 23 C 7.427182 5.450199 5.565720 14.545509 4.347042 24 C 2.462376 6.701626 8.590945 5.409652 5.570885 25 C 6.402498 1.327292 1.358576 11.665133 4.163523 26 C 3.756211 7.885866 9.661979 4.843434 6.866415 27 C 2.839450 6.480833 8.552776 4.846318 5.620753 28 C 4.893072 8.728896 10.569938 3.518427 7.962149 29 C 4.227581 7.478576 9.562787 3.520844 6.912366 30 C 5.089811 8.553512 10.531296 2.596289 7.990029 31 C 6.487951 9.676604 11.657066 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938997 2.744145 4.173227 9.430008 2.165857 34 H 4.053184 3.318419 3.932469 11.099039 2.198739 35 H 2.828070 5.331559 7.221397 9.366155 2.847007 36 H 4.087960 5.565906 7.049714 11.111862 2.785796 37 H 3.283501 6.432254 8.038265 10.195732 3.518522 38 H 3.792506 1.953237 4.091460 9.708050 1.947488 39 H 5.314218 3.612971 5.022449 11.577089 2.721304 40 H 7.601180 6.123008 5.855580 15.093994 4.741088 41 H 7.618241 5.377601 5.937117 14.051351 4.728106 42 H 6.404351 3.239096 2.153025 12.839011 4.034267 43 H 3.363297 7.400132 8.748584 7.766497 5.879982 44 H 7.109490 2.106055 2.153214 11.817479 5.001005 45 H 4.119142 8.311764 9.931370 5.643724 7.164716 46 H 2.457541 5.733776 7.892186 5.664618 4.833897 47 H 5.859466 9.680571 11.444013 3.498973 8.943341 48 H 4.855322 7.600356 9.746054 3.503353 7.231537 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851828 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464787 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873545 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171820 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570845 7.078800 5.361262 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719146 8.380026 6.637857 4.749050 27 C 5.236288 5.802933 7.086077 5.412148 4.131906 28 C 7.387364 7.839130 9.482206 7.717028 5.997788 29 C 6.600960 7.066823 8.355928 6.687398 5.520416 30 C 7.570069 7.998898 9.479704 7.746397 6.328626 31 C 8.947102 9.318935 10.779569 9.056316 7.742222 32 H 1.093527 2.836447 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569210 1.090492 2.758260 36 H 2.180741 4.267331 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237207 2.423437 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649119 6.483676 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887061 3.963443 6.447612 5.650514 43 H 4.968726 5.515194 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384114 6.908394 8.652136 6.941530 4.881673 46 H 4.580851 5.195592 6.237618 4.655227 3.721043 47 H 8.327871 8.745772 10.467570 8.690560 6.895511 48 H 7.060711 7.487713 8.599292 7.017344 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351854 6.842024 4.575434 5.043269 22 C 6.694116 7.347941 1.374776 8.045182 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300363 9.217794 25 C 4.958072 4.416047 7.272915 5.643122 5.158447 26 C 9.162698 9.209861 2.517859 10.531897 10.577110 27 C 8.139446 7.623186 2.489687 9.449132 9.000412 28 C 10.357491 10.204012 3.790170 11.720519 11.585676 29 C 9.460891 8.792233 3.771919 10.754311 10.160369 30 C 10.499834 10.025135 4.287570 11.830207 11.404832 31 C 11.846390 11.243931 5.719788 13.163004 12.614898 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633937 5.486129 5.771187 34 H 2.901522 4.137678 4.799438 4.180260 5.132820 35 H 4.584570 3.871476 4.123189 5.608479 5.025928 36 H 3.394625 3.027932 5.370848 4.179793 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830933 7.115002 4.422411 5.399647 43 H 7.615020 8.389431 2.218653 8.954000 9.638164 44 H 5.849423 4.976865 7.979398 6.433921 5.629768 45 H 9.290105 9.603850 2.749800 10.659829 10.943767 46 H 7.375214 6.662181 2.676662 8.641621 8.029254 47 H 11.289969 11.234782 4.665171 12.660982 12.614668 48 H 9.795729 8.869734 4.638924 11.036214 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930117 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810174 2.546037 9.846379 0.000000 25 C 2.096707 7.723607 5.706736 7.935634 0.000000 26 C 8.869751 3.039275 11.152458 1.406630 9.066932 27 C 7.939222 3.786041 9.804906 1.406236 7.704599 28 C 9.890522 4.425342 12.258171 2.431638 9.870517 29 C 9.062483 4.970901 11.041274 2.431521 8.630779 30 C 9.985164 5.236778 12.215965 2.813365 9.678437 31 C 11.202450 6.645393 13.488747 4.245599 10.742101 32 H 4.987559 4.229330 4.850123 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641287 3.882538 34 H 2.657526 4.649738 5.123373 6.049638 4.151638 35 H 6.444826 4.885107 5.765894 4.930418 6.573135 36 H 6.206224 5.795374 4.356476 6.425506 6.646644 37 H 7.052225 4.632258 5.965438 5.385498 7.644229 38 H 3.708629 5.720076 5.164904 5.634398 3.179708 39 H 4.730823 7.339377 3.378217 7.478977 4.353509 40 H 5.083578 8.537882 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897316 5.628631 42 H 1.080815 6.996298 5.200139 8.200776 3.155580 43 H 7.676964 1.079826 9.863656 2.953201 8.538407 44 H 3.141188 8.543649 6.309087 8.499834 1.081065 45 H 9.046930 2.742508 11.397283 2.166847 9.471736 46 H 7.322314 4.049256 8.899930 2.149077 6.980637 47 H 10.751630 5.085441 13.248747 3.414299 10.791563 48 H 9.367375 5.911784 11.191990 3.414225 8.704333 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432234 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738748 4.923512 6.830786 6.159487 7.019698 34 H 7.090798 6.489008 8.302519 7.793437 8.621026 35 H 6.266230 4.728261 7.210875 5.917270 7.068630 36 H 7.719562 6.400648 8.783017 7.644614 8.758056 37 H 6.542383 5.591633 7.647412 6.848266 7.788599 38 H 6.969425 5.263551 7.814847 6.333848 7.545071 39 H 8.871733 7.076379 9.758289 8.152950 9.445472 40 H 11.181252 10.267073 12.418954 11.599734 12.619129 41 H 11.281489 9.551379 12.218451 10.634660 11.931263 42 H 9.192314 8.493031 10.294519 9.673392 10.521175 43 H 2.930335 4.329844 4.269556 5.333118 5.316152 44 H 9.628276 8.117994 10.318325 8.919582 9.998991 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980527 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473612 3.496212 39 H 10.595421 4.318951 4.553418 4.597000 3.563779 40 H 13.978766 4.505826 6.160822 4.659402 6.478493 41 H 13.079231 5.806010 6.626755 6.133299 5.586610 42 H 11.785402 4.949922 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723883 5.440618 5.937712 44 H 10.963278 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866897 5.949487 7.118373 6.728793 46 H 4.607328 5.585627 4.433169 5.980608 3.873821 47 H 2.679967 8.980219 7.720860 9.143747 8.229177 48 H 2.681645 8.063459 6.643611 8.310664 6.133724 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984414 6.176388 6.089272 4.956722 0.000000 41 H 4.539055 6.305995 4.811032 2.502579 4.303052 42 H 6.468378 7.227570 4.536045 5.386554 4.713442 43 H 6.827083 5.587030 6.720667 8.402524 9.378249 44 H 7.336752 8.394897 3.707292 4.751696 7.212176 45 H 8.028028 6.750545 7.502117 9.377107 11.220053 46 H 5.572206 4.981691 4.349461 6.058831 9.512660 47 H 9.767851 8.559972 8.846230 10.815679 13.321220 48 H 7.891024 7.263071 6.410684 8.124079 11.940115 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532959 7.671661 0.000000 44 H 5.915870 4.171001 9.359895 0.000000 45 H 11.718484 9.246822 2.268852 10.115392 0.000000 46 H 8.534106 7.940665 4.799771 7.370472 4.300816 47 H 13.268956 11.108328 4.719278 11.245609 2.455905 48 H 10.578116 10.068740 6.354239 8.872802 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864108271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000001196 -0.000000932 2 9 0.000000202 -0.000001214 -0.000000290 3 9 -0.000000040 0.000000019 -0.000000105 4 8 -0.000000112 0.000000613 0.000000240 5 7 -0.000000085 -0.000000479 0.000001143 6 7 0.000000208 0.000000044 -0.000000578 7 7 -0.000000391 -0.000000054 0.000001637 8 7 -0.000000379 -0.000000566 0.000002138 9 7 -0.000000165 0.000001637 0.000000034 10 6 -0.000000049 -0.000000063 0.000000050 11 6 0.000000171 -0.000000216 -0.000000723 12 6 -0.000000054 -0.000000567 0.000000535 13 6 -0.000000030 -0.000000056 -0.000000029 14 6 0.000000154 0.000000413 -0.000001154 15 6 -0.000000006 -0.000000437 -0.000000602 16 6 0.000000200 -0.000000585 -0.000000211 17 6 -0.000000059 0.000000538 0.000000169 18 6 0.000000346 -0.000000312 -0.000000487 19 6 0.000000073 -0.000000614 -0.000000177 20 6 -0.000000042 0.000000594 0.000000074 21 6 -0.000000114 -0.000001142 0.000001550 22 6 0.000000249 -0.000000895 -0.000000884 23 6 0.000000035 0.000000014 -0.000000077 24 6 0.000000012 0.000000136 -0.000000613 25 6 -0.000000297 -0.000000073 0.000002021 26 6 -0.000000155 -0.000000205 -0.000000558 27 6 -0.000000030 0.000000726 -0.000000032 28 6 0.000000098 0.000000149 -0.000000195 29 6 -0.000000442 0.000001159 -0.000000194 30 6 -0.000000178 0.000000900 -0.000000260 31 6 0.000000154 0.000001393 -0.000000178 32 1 0.000000240 -0.000000664 -0.000000875 33 1 -0.000000056 -0.000000608 0.000000572 34 1 0.000000083 -0.000001130 0.000000357 35 1 0.000000098 0.000000830 -0.000001020 36 1 0.000000170 0.000000512 -0.000001200 37 1 0.000000292 0.000000258 -0.000001677 38 1 -0.000000180 0.000000536 0.000000713 39 1 -0.000000191 0.000000979 0.000000245 40 1 0.000000173 -0.000001057 -0.000000304 41 1 -0.000000159 0.000001048 0.000000190 42 1 -0.000000112 -0.000001464 0.000001435 43 1 0.000000279 -0.000001286 -0.000000896 44 1 -0.000000515 0.000000334 0.000002465 45 1 0.000000246 -0.000000685 -0.000000750 46 1 -0.000000026 0.000001011 -0.000000157 47 1 0.000000196 0.000000014 -0.000000472 48 1 -0.000000169 0.000001712 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000054 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 2.41D-11 DEPred=-5.97D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00096 0.00243 0.00306 0.00476 0.00616 Eigenvalues --- 0.00681 0.00957 0.01234 0.01358 0.01461 Eigenvalues --- 0.01746 0.01834 0.01903 0.01998 0.02017 Eigenvalues --- 0.02081 0.02090 0.02109 0.02125 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02381 Eigenvalues --- 0.02444 0.02519 0.02823 0.02994 0.03796 Eigenvalues --- 0.04750 0.04888 0.05196 0.05524 0.05595 Eigenvalues --- 0.05616 0.05821 0.05969 0.06436 0.07114 Eigenvalues --- 0.07984 0.08142 0.08271 0.09417 0.12436 Eigenvalues --- 0.14384 0.15090 0.15301 0.15986 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16010 Eigenvalues --- 0.16017 0.16087 0.16124 0.16289 0.17298 Eigenvalues --- 0.18076 0.18717 0.19989 0.20842 0.21954 Eigenvalues --- 0.22385 0.22677 0.22969 0.23941 0.24053 Eigenvalues --- 0.24198 0.24391 0.24800 0.24982 0.25012 Eigenvalues --- 0.25248 0.25567 0.25767 0.26018 0.26444 Eigenvalues --- 0.26959 0.27590 0.28270 0.29159 0.30742 Eigenvalues --- 0.31539 0.31811 0.32898 0.34247 0.34429 Eigenvalues --- 0.34538 0.34656 0.34701 0.34833 0.35169 Eigenvalues --- 0.35255 0.35436 0.35494 0.35524 0.35555 Eigenvalues --- 0.35629 0.35689 0.35722 0.35948 0.36108 Eigenvalues --- 0.36128 0.40879 0.41017 0.41533 0.41947 Eigenvalues --- 0.42307 0.42680 0.43910 0.44238 0.45298 Eigenvalues --- 0.45592 0.46132 0.46492 0.46913 0.47171 Eigenvalues --- 0.47197 0.47965 0.48946 0.49388 0.50658 Eigenvalues --- 0.51478 0.53067 0.53519 0.54797 0.59427 Eigenvalues --- 0.62148 0.63444 1.25533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.46626364D-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: 0.30025 0.69975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 0.00000 -0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 0.00000 0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04244 0.00000 -0.00000 0.00000 0.00000 2.04244 R39 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R40 2.65815 -0.00000 -0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 0.00000 -0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 -0.00000 0.00000 0.00000 2.70653 A1 1.55623 0.00000 0.00000 -0.00000 0.00000 1.55623 A2 1.87824 0.00000 -0.00000 0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 -0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 0.00000 2.27689 A6 1.96429 0.00000 -0.00000 0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 0.00000 -0.00000 1.94347 A16 1.97776 0.00000 -0.00000 0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 0.00000 1.85241 A18 1.91753 -0.00000 -0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 -0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 0.00000 -0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 0.00000 0.00000 -0.00000 0.00000 1.94180 A26 1.90794 -0.00000 -0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 -0.00000 0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A29 2.02745 0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 -0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 -0.00000 -0.00000 0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 -0.00000 -0.00000 0.00000 -0.00000 1.97863 A37 2.10722 0.00000 0.00000 -0.00000 0.00000 2.10722 A38 2.19682 0.00000 -0.00000 0.00000 -0.00000 2.19682 A39 2.08106 -0.00000 -0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 0.00000 0.00000 -0.00000 0.00000 2.13309 A43 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A46 2.07510 -0.00000 0.00000 -0.00000 0.00000 2.07510 A47 2.21002 0.00000 -0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 A49 2.11220 0.00000 -0.00000 -0.00000 -0.00000 2.11220 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06849 0.00000 0.00000 -0.00000 0.00000 2.06849 A52 2.12154 0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 0.00000 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2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 -0.00000 0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A78 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 0.00000 2.08747 A82 2.09645 0.00000 -0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 -0.00000 -0.00000 -0.00000 2.09926 A84 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D2 3.11544 -0.00000 -0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D4 3.13420 0.00000 -0.00000 -0.00000 -0.00000 3.13420 D5 -2.78673 -0.00000 -0.00000 0.00000 -0.00000 -2.78673 D6 -0.70915 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.620590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797303 2.573577 2 9 0 -3.572541 -1.098416 1.758833 3 9 0 -7.054926 -1.117126 -1.393174 4 8 0 -0.881716 0.252788 -1.295751 5 7 0 -2.101983 2.062035 0.695730 6 7 0 1.546507 -1.029319 0.246038 7 7 0 -1.784169 2.764211 -0.427584 8 7 0 -3.431847 3.813252 0.716042 9 7 0 8.648442 1.035970 -1.643970 10 6 0 -1.568322 -0.225332 -0.156089 11 6 0 -0.895455 -1.586229 0.253981 12 6 0 -1.422380 0.808344 0.996999 13 6 0 -3.056919 -0.468014 -0.479523 14 6 0 -0.814776 -2.554202 -0.940793 15 6 0 0.474840 -1.414757 0.869821 16 6 0 -3.985582 -0.889114 0.476966 17 6 0 -3.549152 -0.279333 -1.777021 18 6 0 2.658877 -1.000630 1.069808 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888528 -0.492208 -2.102422 21 6 0 -3.085891 2.704592 1.356700 22 6 0 2.416886 -1.384968 2.367396 23 6 0 -5.756567 -0.906213 -1.100430 24 6 0 3.952181 -0.572674 0.505852 25 6 0 -2.612486 3.799581 -0.367558 26 6 0 5.139509 -0.612968 1.259003 27 6 0 4.011824 -0.108618 -0.820268 28 6 0 6.346334 -0.200635 0.711967 29 6 0 5.214500 0.305593 -1.377627 30 6 0 6.393539 0.263674 -0.614557 31 6 0 7.637191 0.689630 -1.183054 32 1 0 -1.540539 -2.025548 1.019923 33 1 0 -0.360864 1.019664 1.141202 34 1 0 -1.843043 0.425636 1.926030 35 1 0 -0.159449 -2.148566 -1.712270 36 1 0 -1.805395 -2.721170 -1.370688 37 1 0 -0.415388 -3.517963 -0.613605 38 1 0 -1.053942 1.213271 -1.363792 39 1 0 -2.850314 0.035662 -2.542274 40 1 0 -6.007808 -1.438518 0.982796 41 1 0 -5.257993 -0.342885 -3.110323 42 1 0 -3.505703 2.338476 2.282917 43 1 0 3.105256 -1.444869 3.197205 44 1 0 -2.617586 4.566496 -1.129476 45 1 0 5.127188 -0.974793 2.281488 46 1 0 3.099467 -0.077126 -1.403558 47 1 0 7.255306 -0.237351 1.302322 48 1 0 5.248267 0.663015 -2.401065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155483 3.644335 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021467 4.785247 6.616497 2.806311 1.362311 8 N 7.242400 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864179 15.852271 9.568622 11.049826 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419448 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041085 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027081 10.194550 5.194388 5.924228 23 C 7.528839 3.603095 1.347561 5.014539 5.039114 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163132 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739869 12.489695 6.597837 7.740293 27 C 4.998146 8.071806 11.127365 4.929850 6.662478 28 C 6.106232 10.014291 13.596520 7.515399 8.746085 29 C 6.318845 9.435079 12.351648 6.096994 7.804795 30 C 6.798024 10.334942 13.541569 7.307084 8.782076 31 C 8.226278 11.726461 14.804284 8.530844 10.013233 32 H 2.780666 2.352572 6.087424 3.314696 4.138678 33 H 3.351199 3.896486 7.469900 2.607322 2.077614 34 H 3.479487 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489176 3.115000 5.218917 37 H 3.806167 4.631445 7.103184 3.860227 5.974558 38 H 5.275990 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498189 42 H 5.944455 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758039 44 H 8.098146 6.430046 7.215475 4.652845 3.141583 45 H 4.459171 8.716291 12.725066 7.100036 7.999867 46 H 4.927123 7.453821 10.207518 3.996284 6.003175 47 H 6.805362 10.871619 14.588436 8.555778 9.654739 48 H 7.141162 9.910300 12.472101 6.242330 8.097751 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644519 12.618096 0.000000 10 C 3.241953 3.009596 4.532493 10.401295 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413836 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430343 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771456 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260784 3.879714 20 C 6.871203 4.800667 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226319 3.629876 22 C 2.320389 6.532722 7.997258 7.796428 4.857429 23 C 7.427181 5.450200 5.565720 14.545507 4.347042 24 C 2.462376 6.701628 8.590949 5.409652 5.570886 25 C 6.402499 1.327292 1.358576 11.665131 4.163523 26 C 3.756209 7.885888 9.662007 4.843435 6.866422 27 C 2.839451 6.480808 8.552750 4.846318 5.620745 28 C 4.893071 8.728915 10.569963 3.518428 7.962155 29 C 4.227582 7.478553 9.562763 3.520844 6.912359 30 C 5.089811 8.553511 10.531297 2.596290 7.990028 31 C 6.487951 9.676602 11.657065 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.938999 2.744145 4.173228 9.430008 2.165857 34 H 4.053186 3.318418 3.932469 11.099039 2.198739 35 H 2.828069 5.331558 7.221396 9.366156 2.847007 36 H 4.087959 5.565906 7.049713 11.111862 2.785796 37 H 3.283499 6.432253 8.038264 10.195733 3.518522 38 H 3.792505 1.953236 4.091459 9.708048 1.947488 39 H 5.314217 3.612971 5.022448 11.577087 2.721304 40 H 7.601180 6.123009 5.855580 15.093994 4.741088 41 H 7.618240 5.377601 5.937116 14.051348 4.728106 42 H 6.404353 3.239096 2.153025 12.839011 4.034267 43 H 3.363297 7.400130 8.748584 7.766495 5.879982 44 H 7.109491 2.106055 2.153214 11.817475 5.001005 45 H 4.119138 8.311803 9.931418 5.643725 7.164728 46 H 2.457544 5.733727 7.892136 5.664618 4.833880 47 H 5.859465 9.680602 11.444053 3.498973 8.943350 48 H 4.855324 7.600316 9.746011 3.503353 7.231525 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464790 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711333 6.200891 21 C 4.942180 2.548020 3.665785 6.171819 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555222 24 C 4.958862 5.570848 7.078800 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195006 6.719164 8.380031 6.637846 4.749049 27 C 5.236290 5.802917 7.086071 5.412159 4.131907 28 C 7.387363 7.839145 9.482210 7.717019 5.997787 29 C 6.600961 7.066809 8.355922 6.687408 5.520417 30 C 7.570069 7.998898 9.479703 7.746397 6.328626 31 C 8.947103 9.318935 10.779568 9.056317 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798681 3.772629 39 H 3.777703 3.893904 2.133381 3.662725 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515194 7.241891 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384110 6.908424 8.652145 6.941509 4.881670 46 H 4.580855 5.195559 6.237606 4.655250 3.721045 47 H 8.327869 8.745795 10.467577 8.690546 6.895510 48 H 7.060714 7.487689 8.599282 7.017361 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842027 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045184 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958072 4.416047 7.272917 5.643122 5.158447 26 C 9.162704 9.209864 2.517859 10.531901 10.577112 27 C 8.139441 7.623180 2.489687 9.449128 9.000407 28 C 10.357496 10.204014 3.790169 11.720523 11.585678 29 C 9.460886 8.792227 3.771919 10.754307 10.160364 30 C 10.499834 10.025133 4.287570 11.830206 11.404830 31 C 11.846390 11.243930 5.719788 13.163003 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827960 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799441 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874199 37 H 4.565795 4.654325 4.315315 5.529672 5.601853 38 H 4.050052 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830932 7.115006 4.422410 5.399646 43 H 7.615021 8.389431 2.218652 8.954002 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290114 9.603855 2.749799 10.659836 10.943771 46 H 7.375203 6.662170 2.676662 8.641611 8.029245 47 H 11.289977 11.234787 4.665171 12.660988 12.614672 48 H 9.795720 8.869726 4.638924 11.036207 10.206779 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723607 5.706737 7.935636 0.000000 26 C 8.869778 3.039276 11.152461 1.406630 9.066958 27 C 7.939199 3.786040 9.804901 1.406236 7.704573 28 C 9.890545 4.425342 12.258174 2.431638 9.870540 29 C 9.062462 4.970899 11.041269 2.431521 8.630753 30 C 9.985165 5.236777 12.215964 2.813365 9.678437 31 C 11.202450 6.645392 13.488746 4.245599 10.742099 32 H 4.987559 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873203 6.152035 4.641290 3.882538 34 H 2.657527 4.649740 5.123373 6.049641 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356474 6.425505 6.646643 37 H 7.052225 4.632257 5.965436 5.385496 7.644229 38 H 3.708628 5.720075 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827472 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996301 5.200137 8.200780 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538406 44 H 3.141188 8.543650 6.309087 8.499836 1.081065 45 H 9.046975 2.742509 11.397288 2.166847 9.471781 46 H 7.322269 4.049254 8.899922 2.149077 6.980585 47 H 10.751666 5.085441 13.248752 3.414299 10.791600 48 H 9.367337 5.911783 11.191983 3.414225 8.704288 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831953 6.155457 8.101105 7.537441 8.417937 33 H 5.738769 4.923493 6.830803 6.159471 7.019699 34 H 7.090815 6.488994 8.302533 7.793425 8.621027 35 H 6.266217 4.728274 7.210865 5.917281 7.068630 36 H 7.719552 6.400658 8.783008 7.644624 8.758056 37 H 6.542364 5.591650 7.647397 6.848281 7.788599 38 H 6.969436 5.263534 7.814857 6.333833 7.545069 39 H 8.871736 7.076372 9.758291 8.152944 9.445470 40 H 11.181257 10.267068 12.418958 11.599729 12.619129 41 H 11.281490 9.551374 12.218451 10.634655 11.931261 42 H 9.192340 8.493011 10.294542 9.673373 10.521176 43 H 2.930337 4.329841 4.269556 5.333115 5.316150 44 H 9.628303 8.117966 10.318348 8.919554 9.998990 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980527 2.630749 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708769 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318951 4.553418 4.597001 3.563777 40 H 13.978766 4.505826 6.160822 4.659402 6.478492 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785403 4.949921 3.596219 2.559446 6.876953 43 H 6.654411 5.163444 4.723882 5.440619 5.937713 44 H 10.963276 7.016764 4.777948 5.204109 7.174548 45 H 4.590586 6.866892 5.949523 7.118403 6.728772 46 H 4.607328 5.585630 4.433130 5.980580 3.873848 47 H 2.679967 8.980216 7.720886 9.143769 8.229162 48 H 2.681645 8.063462 6.643584 8.310642 6.133744 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172474 4.719839 2.450007 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305993 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336751 8.394896 3.707291 4.751696 7.212176 45 H 8.028008 6.750512 7.502137 9.377112 11.220061 46 H 5.572228 4.981726 4.349427 6.058819 9.512651 47 H 9.767837 8.559949 8.846246 10.815683 13.321227 48 H 7.891041 7.263096 6.410660 8.124070 11.940108 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532959 7.671662 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718486 9.246867 2.268858 10.115438 0.000000 46 H 8.534098 7.940624 4.799768 7.370417 4.300816 47 H 13.268958 11.108364 4.719279 11.245647 2.455906 48 H 10.578108 10.068706 6.354235 8.872753 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864985123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1646 1447. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000001238 -0.000000841 2 9 0.000000199 -0.000001210 -0.000000290 3 9 0.000000044 0.000000036 -0.000000090 4 8 -0.000000098 0.000000532 0.000000220 5 7 -0.000000194 -0.000000565 0.000001261 6 7 0.000000027 -0.000000009 -0.000000500 7 7 -0.000000241 0.000000090 0.000001416 8 7 -0.000000269 -0.000000765 0.000002157 9 7 -0.000000290 0.000001588 0.000000099 10 6 0.000000033 -0.000000086 0.000000005 11 6 0.000000148 -0.000000221 -0.000000680 12 6 -0.000000009 -0.000000679 0.000000526 13 6 0.000000035 -0.000000044 0.000000034 14 6 0.000000184 0.000000393 -0.000001173 15 6 0.000000321 -0.000000335 -0.000000780 16 6 0.000000044 -0.000000630 -0.000000132 17 6 -0.000000105 0.000000556 0.000000070 18 6 -0.000000001 -0.000000279 -0.000000740 19 6 0.000000116 -0.000000594 -0.000000222 20 6 -0.000000119 0.000000576 0.000000094 21 6 -0.000000262 -0.000000867 0.000001580 22 6 0.000000282 -0.000000970 -0.000000710 23 6 0.000000001 -0.000000003 -0.000000043 24 6 0.000000141 0.000000087 -0.000000346 25 6 -0.000000428 -0.000000043 0.000002126 26 6 0.000000256 -0.000000111 -0.000000577 27 6 -0.000000092 0.000000795 -0.000000333 28 6 0.000000008 0.000000258 -0.000000494 29 6 0.000000007 0.000001186 -0.000000117 30 6 -0.000000090 0.000000852 -0.000000075 31 6 -0.000000075 0.000001328 -0.000000111 32 1 0.000000230 -0.000000657 -0.000000861 33 1 -0.000000016 -0.000000597 0.000000575 34 1 0.000000054 -0.000001137 0.000000378 35 1 0.000000089 0.000000832 -0.000001006 36 1 0.000000158 0.000000508 -0.000001202 37 1 0.000000282 0.000000266 -0.000001676 38 1 -0.000000211 0.000000596 0.000000718 39 1 -0.000000145 0.000001000 0.000000221 40 1 0.000000192 -0.000001050 -0.000000323 41 1 -0.000000153 0.000001053 0.000000183 42 1 -0.000000076 -0.000001465 0.000001392 43 1 0.000000338 -0.000001306 -0.000000823 44 1 -0.000000494 0.000000300 0.000002472 45 1 0.000000195 -0.000000650 -0.000000739 46 1 -0.000000115 0.000000969 -0.000000184 47 1 0.000000056 0.000000039 -0.000000514 48 1 -0.000000221 0.000001670 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -1.00D-11 DEPred=-1.62D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00095 0.00242 0.00322 0.00482 0.00582 Eigenvalues --- 0.00697 0.00956 0.01231 0.01356 0.01461 Eigenvalues --- 0.01746 0.01825 0.01900 0.01997 0.02017 Eigenvalues --- 0.02082 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02135 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02254 0.02376 Eigenvalues --- 0.02444 0.02521 0.02815 0.02975 0.03795 Eigenvalues --- 0.04753 0.04882 0.05197 0.05524 0.05597 Eigenvalues --- 0.05615 0.05813 0.05937 0.06438 0.07108 Eigenvalues --- 0.07975 0.08146 0.08267 0.09408 0.12420 Eigenvalues --- 0.14378 0.15013 0.15285 0.15980 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16009 Eigenvalues --- 0.16017 0.16083 0.16117 0.16282 0.17301 Eigenvalues --- 0.18096 0.18692 0.19850 0.20591 0.21957 Eigenvalues --- 0.22383 0.22669 0.22960 0.23917 0.24045 Eigenvalues --- 0.24191 0.24407 0.24774 0.24947 0.25008 Eigenvalues --- 0.25251 0.25565 0.25772 0.26027 0.26457 Eigenvalues --- 0.26976 0.27557 0.28230 0.29129 0.30747 Eigenvalues --- 0.31563 0.31808 0.32717 0.34237 0.34426 Eigenvalues --- 0.34539 0.34654 0.34701 0.34830 0.35161 Eigenvalues --- 0.35228 0.35437 0.35470 0.35519 0.35543 Eigenvalues --- 0.35632 0.35708 0.35730 0.35945 0.36096 Eigenvalues --- 0.36124 0.40764 0.41029 0.41389 0.41971 Eigenvalues --- 0.42377 0.42689 0.43893 0.44174 0.45307 Eigenvalues --- 0.45614 0.46175 0.46551 0.46861 0.47139 Eigenvalues --- 0.47186 0.47969 0.48803 0.49458 0.50740 Eigenvalues --- 0.51479 0.53082 0.53477 0.54791 0.59386 Eigenvalues --- 0.62307 0.63430 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.42227822D-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: 0.69207 0.30793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 -0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 -0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 -0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 -0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 -0.00000 0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 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D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D120 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.603284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797305 2.573575 2 9 0 -3.572541 -1.098418 1.758832 3 9 0 -7.054927 -1.117124 -1.393175 4 8 0 -0.881716 0.252790 -1.295750 5 7 0 -2.101983 2.062034 0.695733 6 7 0 1.546507 -1.029319 0.246037 7 7 0 -1.784169 2.764212 -0.427580 8 7 0 -3.431847 3.813251 0.716047 9 7 0 8.648443 1.035968 -1.643971 10 6 0 -1.568322 -0.225332 -0.156090 11 6 0 -0.895455 -1.586229 0.253979 12 6 0 -1.422380 0.808343 0.997001 13 6 0 -3.056919 -0.468014 -0.479524 14 6 0 -0.814776 -2.554201 -0.940795 15 6 0 0.474840 -1.414758 0.869820 16 6 0 -3.985583 -0.889115 0.476965 17 6 0 -3.549153 -0.279331 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114225 0.205051 20 6 0 -4.888528 -0.492205 -2.102422 21 6 0 -3.085891 2.704590 1.356703 22 6 0 2.416886 -1.384970 2.367395 23 6 0 -5.756567 -0.906211 -1.100431 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367553 26 6 0 5.139507 -0.612956 1.259007 27 6 0 4.011826 -0.108630 -0.820273 28 6 0 6.346332 -0.200623 0.711971 29 6 0 5.214503 0.305580 -1.377632 30 6 0 6.393540 0.263673 -0.614557 31 6 0 7.637191 0.689628 -1.183055 32 1 0 -1.540539 -2.025549 1.019921 33 1 0 -0.360864 1.019663 1.141204 34 1 0 -1.843043 0.425634 1.926031 35 1 0 -0.159449 -2.148564 -1.712273 36 1 0 -1.805395 -2.721169 -1.370691 37 1 0 -0.415388 -3.517962 -0.613608 38 1 0 -1.053943 1.213272 -1.363790 39 1 0 -2.850314 0.035665 -2.542274 40 1 0 -6.007808 -1.438519 0.982795 41 1 0 -5.257994 -0.342881 -3.110323 42 1 0 -3.505703 2.338473 2.282920 43 1 0 3.105256 -1.444873 3.197204 44 1 0 -2.617587 4.566497 -1.129470 45 1 0 5.127183 -0.974770 2.281496 46 1 0 3.099472 -0.077148 -1.403566 47 1 0 7.255302 -0.237329 1.302330 48 1 0 5.248271 0.662992 -2.401074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457979 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155482 3.644335 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021467 4.785247 6.616496 2.806311 1.362311 8 N 7.242399 5.023115 6.471794 4.819479 2.199025 9 N 9.387919 12.864180 15.852272 9.568623 11.049828 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743369 2.973099 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261827 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270159 10.021867 4.438775 5.673239 19 C 6.562379 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703046 21 C 6.041084 3.855050 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924227 23 C 7.528839 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163131 5.425276 6.705309 4.054238 2.100062 26 C 4.728746 8.739867 12.489694 6.597835 7.740286 27 C 4.998147 8.071808 11.127367 4.929853 6.662486 28 C 6.106232 10.014290 13.596519 7.515397 8.746080 29 C 6.318845 9.435082 12.351649 6.096997 7.804803 30 C 6.798024 10.334943 13.541569 7.307084 8.782077 31 C 8.226278 11.726462 14.804284 8.530844 10.013234 32 H 2.780666 2.352572 6.087425 3.314696 4.138677 33 H 3.351198 3.896486 7.469900 2.607322 2.077614 34 H 3.479486 2.311245 6.368749 3.366586 2.063611 35 H 4.396221 4.980017 6.979491 2.541979 5.225042 36 H 4.791937 3.943354 5.489176 3.115001 5.218918 37 H 3.806167 4.631445 7.103184 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892410 40 H 6.955937 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498189 42 H 5.944454 3.477263 6.168615 4.903291 2.136823 43 H 2.457689 6.839731 11.153847 6.242166 6.758039 44 H 8.098145 6.430046 7.215475 4.652846 3.141583 45 H 4.459171 8.716288 12.725065 7.100033 7.999855 46 H 4.927123 7.453825 10.207520 3.996290 6.003190 47 H 6.805362 10.871617 14.588434 8.555775 9.654730 48 H 7.141162 9.910303 12.472103 6.242335 8.097763 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960991 2.263451 0.000000 9 N 7.633808 10.644521 12.618098 0.000000 10 C 3.241953 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077903 1.572561 12 C 3.571448 2.446578 3.625791 10.413837 1.555442 13 C 4.693936 3.474173 4.460850 11.858895 1.542539 14 C 3.051146 5.430344 7.080864 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954648 2.585443 17 C 5.533624 3.768197 4.793576 12.269028 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630667 3.857876 21 C 6.052666 2.209458 1.326369 12.226321 3.629876 22 C 2.320389 6.532722 7.997257 7.796429 4.857429 23 C 7.427181 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665133 4.163523 26 C 3.756210 7.885881 9.661999 4.843435 6.866420 27 C 2.839451 6.480817 8.552760 4.846318 5.620748 28 C 4.893071 8.728910 10.569956 3.518428 7.962153 29 C 4.227582 7.478561 9.562772 3.520844 6.912362 30 C 5.089811 8.553512 10.531298 2.596290 7.990029 31 C 6.487952 9.676604 11.657067 1.164055 9.307700 32 H 3.334850 5.009633 6.144995 10.967432 2.150478 33 H 2.938999 2.744145 4.173227 9.430009 2.165857 34 H 4.053186 3.318419 3.932469 11.099040 2.198739 35 H 2.828069 5.331558 7.221396 9.366156 2.847007 36 H 4.087959 5.565906 7.049714 11.111862 2.785796 37 H 3.283499 6.432253 8.038265 10.195732 3.518522 38 H 3.792506 1.953237 4.091460 9.708049 1.947488 39 H 5.314217 3.612971 5.022449 11.577088 2.721304 40 H 7.601180 6.123008 5.855579 15.093995 4.741088 41 H 7.618240 5.377601 5.937117 14.051348 4.728106 42 H 6.404353 3.239096 2.153025 12.839013 4.034267 43 H 3.363297 7.400130 8.748583 7.766496 5.879981 44 H 7.109491 2.106055 2.153214 11.817478 5.001005 45 H 4.119139 8.311791 9.931403 5.643725 7.164724 46 H 2.457543 5.733744 7.892153 5.664619 4.833886 47 H 5.859466 9.680592 11.444041 3.498973 8.943348 48 H 4.855324 7.600330 9.746026 3.503353 7.231529 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653919 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719159 8.380030 6.637849 4.749049 27 C 5.236289 5.802923 7.086073 5.412156 4.131906 28 C 7.387363 7.839141 9.482209 7.717022 5.997787 29 C 6.600961 7.066814 8.355924 6.687404 5.520417 30 C 7.570069 7.998899 9.479703 7.746397 6.328626 31 C 8.947103 9.318936 10.779568 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662725 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647671 5.736494 3.432418 5.416546 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806917 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384111 6.908415 8.652142 6.941516 4.881671 46 H 4.580854 5.195570 6.237610 4.655243 3.721044 47 H 8.327869 8.745788 10.467575 8.690550 6.895510 48 H 7.060713 7.487698 8.599286 7.017356 6.148287 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351853 6.842026 4.575433 5.043268 22 C 6.694117 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846500 1.474391 9.300363 9.217793 25 C 4.958072 4.416047 7.272916 5.643122 5.158447 26 C 9.162702 9.209863 2.517859 10.531900 10.577111 27 C 8.139443 7.623182 2.489687 9.449129 9.000408 28 C 10.357495 10.204013 3.790169 11.720522 11.585677 29 C 9.460888 8.792229 3.771919 10.754308 10.160366 30 C 10.499834 10.025134 4.287570 11.830207 11.404830 31 C 11.846390 11.243930 5.719788 13.163004 12.614897 32 H 2.750367 3.860918 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132821 35 H 4.584569 3.871474 4.123188 5.608478 5.025926 36 H 3.394624 3.027931 5.370847 4.179791 3.874200 37 H 4.565795 4.654325 4.315316 5.529672 5.601853 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668749 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976801 3.404631 1.083820 42 H 3.729488 4.830933 7.115005 4.422410 5.399646 43 H 7.615021 8.389431 2.218653 8.954001 9.638163 44 H 5.849423 4.976866 7.979399 6.433921 5.629768 45 H 9.290111 9.603853 2.749799 10.659834 10.943770 46 H 7.375207 6.662173 2.676662 8.641614 8.029248 47 H 11.289975 11.234785 4.665171 12.660986 12.614671 48 H 9.795723 8.869728 4.638924 11.036209 10.206781 21 22 23 24 25 21 C 0.000000 22 C 6.930119 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723606 5.706736 7.935636 0.000000 26 C 8.869770 3.039276 11.152460 1.406630 9.066950 27 C 7.939207 3.786040 9.804903 1.406236 7.704582 28 C 9.890539 4.425342 12.258173 2.431638 9.870533 29 C 9.062470 4.970900 11.041270 2.431521 8.630763 30 C 9.985166 5.236777 12.215965 2.813365 9.678438 31 C 11.202452 6.645392 13.488747 4.245599 10.742101 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641289 3.882537 34 H 2.657527 4.649739 5.123373 6.049640 4.151638 35 H 6.444825 4.885106 5.765892 4.930416 6.573134 36 H 6.206223 5.795374 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708629 5.720074 5.164905 5.634398 3.179708 39 H 4.730822 7.339376 3.378217 7.478976 4.353509 40 H 5.083577 8.537883 2.164787 10.008923 6.386654 41 H 5.827473 9.486576 2.146062 9.897315 5.628632 42 H 1.080815 6.996300 5.200138 8.200780 3.155580 43 H 7.676964 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543649 6.309087 8.499836 1.081065 45 H 9.046961 2.742509 11.397287 2.166847 9.471767 46 H 7.322285 4.049255 8.899924 2.149077 6.980603 47 H 10.751656 5.085441 13.248750 3.414299 10.791589 48 H 9.367351 5.911783 11.191985 3.414225 8.704304 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831954 6.155457 8.101106 7.537441 8.417937 33 H 5.738763 4.923500 6.830799 6.159477 7.019700 34 H 7.090810 6.488999 8.302529 7.793430 8.621027 35 H 6.266221 4.728269 7.210868 5.917277 7.068630 36 H 7.719555 6.400654 8.783011 7.644620 8.758056 37 H 6.542370 5.591644 7.647402 6.848276 7.788598 38 H 6.969432 5.263539 7.814854 6.333838 7.545070 39 H 8.871735 7.076374 9.758290 8.152945 9.445470 40 H 11.181256 10.267070 12.418957 11.599731 12.619129 41 H 11.281489 9.551375 12.218451 10.634656 11.931261 42 H 9.192333 8.493018 10.294536 9.673380 10.521177 43 H 2.930336 4.329842 4.269556 5.333116 5.316151 44 H 9.628295 8.117976 10.318342 8.919564 9.998992 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335465 3.267975 0.000000 34 H 9.980528 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268554 4.764266 0.000000 36 H 10.041473 2.503809 4.731818 4.557648 1.775864 37 H 9.103412 2.482274 4.865427 4.903052 1.774210 38 H 8.708770 4.050780 2.606307 3.473611 3.496212 39 H 10.595419 4.318952 4.553418 4.597001 3.563777 40 H 13.978767 4.505827 6.160822 4.659402 6.478492 41 H 13.079229 5.806010 6.626755 6.133300 5.586608 42 H 11.785404 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723881 5.440618 5.937713 44 H 10.963278 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866894 5.949512 7.118394 6.728779 46 H 4.607328 5.585629 4.433144 5.980589 3.873839 47 H 2.679967 8.980217 7.720879 9.143763 8.229166 48 H 2.681645 8.063461 6.643594 8.310650 6.133737 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719839 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539054 6.305994 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751697 7.212176 45 H 8.028014 6.750522 7.502130 9.377110 11.220059 46 H 5.572221 4.981714 4.349438 6.058822 9.512654 47 H 9.767841 8.559956 8.846241 10.815681 13.321225 48 H 7.891035 7.263088 6.410668 8.124072 11.940110 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532959 7.671661 0.000000 44 H 5.915871 4.171001 9.359893 0.000000 45 H 11.718485 9.246853 2.268856 10.115423 0.000000 46 H 8.534100 7.940638 4.799769 7.370436 4.300816 47 H 13.268957 11.108354 4.719279 11.245636 2.455906 48 H 10.578110 10.068719 6.354236 8.872770 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864571156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1455 742. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1351 330. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001208 -0.000000894 2 9 0.000000196 -0.000001208 -0.000000299 3 9 0.000000005 0.000000028 -0.000000097 4 8 -0.000000107 0.000000566 0.000000227 5 7 -0.000000168 -0.000000525 0.000001191 6 7 0.000000082 0.000000010 -0.000000560 7 7 -0.000000302 0.000000035 0.000001543 8 7 -0.000000348 -0.000000667 0.000002163 9 7 -0.000000173 0.000001630 0.000000042 10 6 -0.000000011 -0.000000073 0.000000033 11 6 0.000000151 -0.000000217 -0.000000696 12 6 -0.000000032 -0.000000628 0.000000532 13 6 0.000000000 -0.000000052 -0.000000005 14 6 0.000000173 0.000000392 -0.000001174 15 6 0.000000177 -0.000000388 -0.000000687 16 6 0.000000115 -0.000000611 -0.000000165 17 6 -0.000000075 0.000000548 0.000000129 18 6 0.000000131 -0.000000291 -0.000000607 19 6 0.000000110 -0.000000602 -0.000000194 20 6 -0.000000086 0.000000585 0.000000084 21 6 -0.000000159 -0.000000997 0.000001570 22 6 0.000000259 -0.000000960 -0.000000756 23 6 0.000000016 0.000000005 -0.000000058 24 6 0.000000102 0.000000112 -0.000000450 25 6 -0.000000353 -0.000000080 0.000002059 26 6 0.000000179 -0.000000138 -0.000000565 27 6 -0.000000027 0.000000798 -0.000000282 28 6 0.000000057 0.000000272 -0.000000537 29 6 -0.000000003 0.000001178 -0.000000063 30 6 -0.000000031 0.000000904 -0.000000192 31 6 -0.000000333 0.000001234 0.000000023 32 1 0.000000243 -0.000000655 -0.000000871 33 1 -0.000000040 -0.000000604 0.000000575 34 1 0.000000068 -0.000001131 0.000000363 35 1 0.000000091 0.000000830 -0.000001010 36 1 0.000000168 0.000000509 -0.000001198 37 1 0.000000285 0.000000263 -0.000001678 38 1 -0.000000198 0.000000571 0.000000709 39 1 -0.000000164 0.000000992 0.000000232 40 1 0.000000183 -0.000001053 -0.000000316 41 1 -0.000000159 0.000001051 0.000000182 42 1 -0.000000093 -0.000001461 0.000001412 43 1 0.000000314 -0.000001300 -0.000000857 44 1 -0.000000505 0.000000322 0.000002466 45 1 0.000000208 -0.000000668 -0.000000740 46 1 -0.000000098 0.000000988 -0.000000173 47 1 0.000000061 0.000000017 -0.000000506 48 1 -0.000000226 0.000001676 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002466 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000019 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 3.55D-11 DEPred=-2.60D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00306 0.00477 0.00602 Eigenvalues --- 0.00686 0.00958 0.01236 0.01355 0.01460 Eigenvalues --- 0.01746 0.01831 0.01901 0.01998 0.02017 Eigenvalues --- 0.02081 0.02089 0.02110 0.02125 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02254 0.02381 Eigenvalues --- 0.02444 0.02519 0.02820 0.02982 0.03795 Eigenvalues --- 0.04752 0.04889 0.05199 0.05524 0.05597 Eigenvalues --- 0.05615 0.05817 0.05958 0.06435 0.07114 Eigenvalues --- 0.07992 0.08142 0.08276 0.09416 0.12436 Eigenvalues --- 0.14387 0.15094 0.15295 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16021 0.16088 0.16115 0.16284 0.17304 Eigenvalues --- 0.18084 0.18722 0.19909 0.20740 0.21958 Eigenvalues --- 0.22386 0.22682 0.22985 0.23933 0.24051 Eigenvalues --- 0.24201 0.24398 0.24786 0.24961 0.25007 Eigenvalues --- 0.25245 0.25575 0.25769 0.26021 0.26453 Eigenvalues --- 0.26964 0.27564 0.28251 0.29147 0.30752 Eigenvalues --- 0.31565 0.31815 0.32922 0.34259 0.34428 Eigenvalues --- 0.34537 0.34655 0.34697 0.34836 0.35168 Eigenvalues --- 0.35242 0.35438 0.35468 0.35524 0.35545 Eigenvalues --- 0.35631 0.35698 0.35726 0.35949 0.36125 Eigenvalues --- 0.36126 0.40740 0.41023 0.41348 0.41976 Eigenvalues --- 0.42364 0.42681 0.43877 0.44215 0.45325 Eigenvalues --- 0.45611 0.46171 0.46590 0.46887 0.47149 Eigenvalues --- 0.47210 0.47958 0.48867 0.49373 0.50728 Eigenvalues --- 0.51474 0.53049 0.53487 0.54788 0.59428 Eigenvalues --- 0.62320 0.63452 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.21515971D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.75434401D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 -0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 -0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A8 1.79214 -0.00000 0.00000 -0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 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2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 0.00000 0.00000 0.00000 0.00000 2.16179 A42 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A43 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 A44 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A45 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A46 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A47 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 A48 2.04691 -0.00000 0.00000 0.00000 0.00000 2.04691 A49 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A52 2.12154 0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A54 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.20900 -0.00000 0.00000 0.00000 0.00000 2.20900 A57 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A58 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 A59 2.25057 0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A61 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 -0.00000 0.00000 -0.00000 -0.00000 2.00457 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A78 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A81 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A82 2.09645 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A83 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 3.11544 -0.00000 0.00000 -0.00000 -0.00000 3.11544 D3 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D4 3.13420 0.00000 0.00000 -0.00000 -0.00000 3.13420 D5 -2.78673 -0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 0.00000 0.00000 -0.00000 -0.00000 -0.70916 D7 1.41679 0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 -0.00000 0.00000 -0.00000 -0.00000 3.11943 D9 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D10 -0.99455 0.00000 0.00000 0.00000 0.00000 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3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91058 0.00000 0.00000 -0.00000 -0.00000 -0.91058 D31 1.26166 -0.00000 0.00000 -0.00000 -0.00000 1.26166 D32 -2.97388 0.00000 0.00000 -0.00000 -0.00000 -2.97388 D33 -2.97828 0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.80604 -0.00000 0.00000 -0.00000 -0.00000 -0.80604 D35 1.24160 0.00000 0.00000 -0.00000 -0.00000 1.24160 D36 1.18370 0.00000 0.00000 -0.00000 -0.00000 1.18370 D37 -2.92724 -0.00000 0.00000 -0.00000 -0.00000 -2.92724 D38 -0.87960 0.00000 0.00000 -0.00000 -0.00000 -0.87960 D39 1.15526 -0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 0.00000 0.00000 0.00000 0.00000 -0.93075 D41 -3.03058 -0.00000 0.00000 0.00000 0.00000 -3.03058 D42 -3.08121 -0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 0.00000 0.00000 0.00000 0.00000 1.11597 D44 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D45 -0.97218 -0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 -0.00000 0.00000 0.00000 0.00000 -3.05819 D47 1.12517 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3.13256 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D86 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D87 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D88 0.00082 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D90 0.08310 0.00000 0.00000 0.00003 0.00003 0.08313 D91 0.08637 0.00000 0.00000 0.00003 0.00003 0.08640 D92 -3.05432 0.00000 0.00000 0.00003 0.00003 -3.05429 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D101 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D102 0.01102 0.00000 0.00000 0.00000 0.00000 0.01103 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D105 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13335 D112 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.138242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797296 2.573581 2 9 0 -3.572542 -1.098412 1.758834 3 9 0 -7.054925 -1.117130 -1.393176 4 8 0 -0.881714 0.252787 -1.295750 5 7 0 -2.101984 2.062036 0.695727 6 7 0 1.546507 -1.029319 0.246040 7 7 0 -1.784170 2.764211 -0.427587 8 7 0 -3.431849 3.813252 0.716036 9 7 0 8.648441 1.035970 -1.643971 10 6 0 -1.568322 -0.225332 -0.156088 11 6 0 -0.895455 -1.586228 0.253984 12 6 0 -1.422380 0.808346 0.996999 13 6 0 -3.056919 -0.468015 -0.479523 14 6 0 -0.814776 -2.554203 -0.940788 15 6 0 0.474840 -1.414755 0.869824 16 6 0 -3.985583 -0.889113 0.476966 17 6 0 -3.549151 -0.279337 -1.777022 18 6 0 2.658877 -1.000629 1.069809 19 6 0 -5.327528 -1.114225 0.205052 20 6 0 -4.888526 -0.492213 -2.102424 21 6 0 -3.085893 2.704593 1.356696 22 6 0 2.416886 -1.384963 2.367399 23 6 0 -5.756565 -0.906216 -1.100432 24 6 0 3.952182 -0.572674 0.505852 25 6 0 -2.612488 3.799580 -0.367564 26 6 0 5.139513 -0.612988 1.258996 27 6 0 4.011820 -0.108599 -0.820261 28 6 0 6.346338 -0.200654 0.711960 29 6 0 5.214496 0.305612 -1.377621 30 6 0 6.393539 0.263674 -0.614557 31 6 0 7.637190 0.689630 -1.183055 32 1 0 -1.540539 -2.025545 1.019927 33 1 0 -0.360864 1.019667 1.141202 34 1 0 -1.843043 0.425639 1.926030 35 1 0 -0.159449 -2.148568 -1.712266 36 1 0 -1.805394 -2.721172 -1.370682 37 1 0 -0.415387 -3.517963 -0.613598 38 1 0 -1.053942 1.213269 -1.363793 39 1 0 -2.850311 0.035657 -2.542275 40 1 0 -6.007808 -1.438516 0.982796 41 1 0 -5.257991 -0.342892 -3.110325 42 1 0 -3.505705 2.338478 2.282913 43 1 0 3.105256 -1.444861 3.197208 44 1 0 -2.617588 4.566494 -1.129482 45 1 0 5.127195 -0.974830 2.281476 46 1 0 3.099461 -0.077094 -1.403546 47 1 0 7.255313 -0.237386 1.302310 48 1 0 5.248260 0.663048 -2.401054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457981 0.000000 3 F 8.785293 4.697074 0.000000 4 O 4.674508 4.289147 6.324136 0.000000 5 N 5.155482 3.644334 6.245177 2.954390 0.000000 6 N 2.575824 5.338351 8.756676 3.149154 4.803143 7 N 6.021466 4.785245 6.616497 2.806311 1.362311 8 N 7.242400 5.023113 6.471794 4.819479 2.199025 9 N 9.387919 12.864179 15.852269 9.568621 11.049826 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854240 3.109555 6.393141 2.404962 3.867904 12 C 3.743369 2.973099 6.414511 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124629 6.419447 2.830137 5.064065 15 C 1.768391 4.155926 7.868107 3.051336 4.331098 16 C 5.261828 1.362936 3.601428 3.752393 3.507860 17 C 6.304872 3.629560 3.624870 2.762245 3.700109 18 C 2.554118 6.270160 10.021867 4.438774 5.673241 19 C 6.562380 2.344027 2.353347 4.887370 4.553409 20 C 7.443753 4.124149 2.363649 4.154550 4.703047 21 C 6.041084 3.855048 6.157968 4.231456 1.348271 22 C 1.725343 6.027082 10.194551 5.194386 5.924228 23 C 7.528839 3.603095 1.347561 5.014540 5.039114 24 C 4.000227 7.646426 11.182984 5.224338 6.605352 25 C 7.163131 5.425275 6.705309 4.054238 2.100062 26 C 4.728746 8.739874 12.489696 6.597839 7.740305 27 C 4.998146 8.071804 11.127363 4.929845 6.662468 28 C 6.106232 10.014295 13.596520 7.515401 8.746095 29 C 6.318845 9.435077 12.351645 6.096989 7.804786 30 C 6.798024 10.334943 13.541567 7.307083 8.782077 31 C 8.226277 11.726462 14.804282 8.530842 10.013233 32 H 2.780666 2.352572 6.087424 3.314696 4.138677 33 H 3.351198 3.896486 7.469901 2.607321 2.077614 34 H 3.479486 2.311245 6.368750 3.366586 2.063611 35 H 4.396221 4.980017 6.979489 2.541979 5.225042 36 H 4.791937 3.943353 5.489174 3.115002 5.218917 37 H 3.806167 4.631446 7.103182 3.860227 5.974558 38 H 5.275989 4.630120 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340159 3.892411 40 H 6.955938 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603271 4.774862 5.498190 42 H 5.944455 3.477261 6.168616 4.903291 2.136823 43 H 2.457690 6.839732 11.153847 6.242164 6.758039 44 H 8.098146 6.430044 7.215475 4.652845 3.141583 45 H 4.459171 8.716298 12.725068 7.100041 7.999886 46 H 4.927122 7.453815 10.207513 3.996273 6.003154 47 H 6.805362 10.871625 14.588437 8.555781 9.654755 48 H 7.141162 9.910296 12.472097 6.242323 8.097735 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644519 12.618096 0.000000 10 C 3.241953 3.009596 4.532493 10.401294 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413836 1.555442 13 C 4.693936 3.474172 4.460850 11.858894 1.542539 14 C 3.051146 5.430343 7.080863 10.145752 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538682 4.360185 4.740887 12.954647 2.585443 17 C 5.533623 3.768198 4.793577 12.269026 2.560083 18 C 1.384480 6.013060 7.771458 6.883838 4.469130 19 C 6.874681 5.291303 5.304218 14.260783 3.879714 20 C 6.871202 4.800667 5.348145 13.630665 3.857876 21 C 6.052667 2.209458 1.326369 12.226320 3.629875 22 C 2.320389 6.532723 7.997259 7.796427 4.857429 23 C 7.427180 5.450200 5.565720 14.545506 4.347042 24 C 2.462376 6.701630 8.590951 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665131 4.163523 26 C 3.756209 7.885900 9.662022 4.843434 6.866425 27 C 2.839452 6.480797 8.552739 4.846318 5.620741 28 C 4.893071 8.728926 10.569976 3.518427 7.962157 29 C 4.227583 7.478543 9.562752 3.520844 6.912356 30 C 5.089811 8.553512 10.531298 2.596289 7.990028 31 C 6.487951 9.676603 11.657066 1.164055 9.307699 32 H 3.334850 5.009633 6.144994 10.967432 2.150477 33 H 2.939001 2.744145 4.173228 9.430008 2.165857 34 H 4.053187 3.318419 3.932469 11.099039 2.198739 35 H 2.828068 5.331558 7.221395 9.366156 2.847007 36 H 4.087958 5.565906 7.049713 11.111862 2.785797 37 H 3.283498 6.432253 8.038264 10.195733 3.518522 38 H 3.792506 1.953237 4.091459 9.708047 1.947488 39 H 5.314215 3.612972 5.022449 11.577085 2.721304 40 H 7.601180 6.123008 5.855578 15.093993 4.741088 41 H 7.618238 5.377602 5.937118 14.051345 4.728106 42 H 6.404355 3.239096 2.153025 12.839012 4.034266 43 H 3.363297 7.400129 8.748583 7.766494 5.879981 44 H 7.109492 2.106055 2.153214 11.817475 5.001005 45 H 4.119137 8.311823 9.931443 5.643725 7.164733 46 H 2.457546 5.733703 7.892112 5.664618 4.833872 47 H 5.859464 9.680618 11.444073 3.498973 8.943355 48 H 4.855325 7.600297 9.745990 3.503353 7.231519 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897483 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508438 17 C 3.588182 3.660792 1.400498 3.653918 4.948482 18 C 3.693477 4.464791 5.945959 4.303761 2.231930 19 C 4.457404 4.424210 2.458027 4.873542 5.848052 20 C 4.763837 4.828255 2.447280 4.711332 6.200891 21 C 4.942179 2.548020 3.665785 6.171818 5.466707 22 C 3.934289 4.629100 6.237652 4.770205 2.452582 23 C 5.091881 5.111174 2.804575 5.211778 6.555222 24 C 4.958862 5.570849 7.078800 5.361259 3.596314 25 C 5.686955 3.496551 4.292135 6.628040 6.184821 26 C 6.195005 6.719173 8.380034 6.637840 4.749048 27 C 5.236290 5.802909 7.086067 5.412165 4.131907 28 C 7.387362 7.839152 9.482212 7.717014 5.997786 29 C 6.600962 7.066802 8.355919 6.687413 5.520417 30 C 7.570068 7.998899 9.479702 7.746396 6.328626 31 C 8.947102 9.318935 10.779567 9.056317 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569208 1.090492 2.758259 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723331 38 H 3.237207 2.423437 2.760537 3.798682 3.772629 39 H 3.777703 3.893905 2.133381 3.662723 4.980236 40 H 5.166153 5.106343 3.433366 5.649117 6.483677 41 H 5.647670 5.736494 3.432418 5.416544 7.060866 42 H 5.131596 2.887061 3.963441 6.447610 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095266 7.347794 7.023936 45 H 6.384108 6.908439 8.652149 6.941499 4.881669 46 H 4.580856 5.195543 6.237599 4.655262 3.721046 47 H 8.327867 8.745806 10.467580 8.690538 6.895509 48 H 7.060715 7.487678 8.599277 7.017370 6.148288 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867629 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202734 2.429828 0.000000 21 C 3.807636 4.351853 6.842029 4.575433 5.043269 22 C 6.694118 7.347940 1.374776 8.045184 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846499 1.474391 9.300364 9.217792 25 C 4.958071 4.416047 7.272918 5.643121 5.158448 26 C 9.162707 9.209865 2.517859 10.531903 10.577112 27 C 8.139438 7.623176 2.489687 9.449125 9.000403 28 C 10.357499 10.204015 3.790169 11.720525 11.585678 29 C 9.460883 8.792224 3.771919 10.754304 10.160361 30 C 10.499834 10.025132 4.287570 11.830206 11.404828 31 C 11.846389 11.243928 5.719788 13.163003 12.614894 32 H 2.750367 3.860918 4.322967 3.979423 4.827960 33 H 4.150088 4.513160 3.633942 5.486129 5.771188 34 H 2.901523 4.137679 4.799442 4.180261 5.132822 35 H 4.584568 3.871472 4.123187 5.608477 5.025923 36 H 3.394623 3.027930 5.370846 4.179789 3.874198 37 H 4.565794 4.654324 4.315314 5.529672 5.601852 38 H 4.050052 2.936783 4.960725 5.112928 4.261253 39 H 3.355571 1.083148 6.668748 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976800 3.404631 1.083820 42 H 3.729487 4.830933 7.115008 4.422410 5.399647 43 H 7.615022 8.389430 2.218652 8.954003 9.638163 44 H 5.849422 4.976866 7.979401 6.433920 5.629768 45 H 9.290119 9.603858 2.749799 10.659840 10.943773 46 H 7.375198 6.662163 2.676662 8.641606 8.029240 47 H 11.289981 11.234789 4.665171 12.660991 12.614673 48 H 9.795716 8.869720 4.638924 11.036202 10.206774 21 22 23 24 25 21 C 0.000000 22 C 6.930120 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810180 2.546036 9.846378 0.000000 25 C 2.096707 7.723608 5.706736 7.935638 0.000000 26 C 8.869791 3.039276 11.152462 1.406630 9.066972 27 C 7.939189 3.786039 9.804899 1.406236 7.704561 28 C 9.890557 4.425342 12.258175 2.431638 9.870552 29 C 9.062453 4.970899 11.041266 2.431521 8.630742 30 C 9.985166 5.236777 12.215963 2.813365 9.678438 31 C 11.202451 6.645391 13.488745 4.245598 10.742100 32 H 4.987558 4.229331 4.850123 5.704830 6.083280 33 H 3.211104 3.873204 6.152035 4.641292 3.882538 34 H 2.657527 4.649741 5.123374 6.049642 4.151638 35 H 6.444825 4.885106 5.765890 4.930415 6.573134 36 H 6.206222 5.795374 4.356473 6.425504 6.646643 37 H 7.052224 4.632257 5.965435 5.385495 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730823 7.339375 3.378217 7.478974 4.353510 40 H 5.083576 8.537885 2.164787 10.008924 6.386653 41 H 5.827474 9.486575 2.146062 9.897313 5.628633 42 H 1.080815 6.996302 5.200138 8.200782 3.155580 43 H 7.676964 1.079826 9.863657 2.953199 8.538405 44 H 3.141188 8.543650 6.309087 8.499838 1.081065 45 H 9.046998 2.742510 11.397291 2.166847 9.471805 46 H 7.322248 4.049253 8.899917 2.149077 6.980560 47 H 10.751685 5.085442 13.248754 3.414299 10.791620 48 H 9.367320 5.911782 11.191978 3.414225 8.704267 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432235 32 H 6.831953 6.155458 8.101105 7.537442 8.417937 33 H 5.738780 4.923484 6.830812 6.159464 7.019700 34 H 7.090824 6.488987 8.302540 7.793419 8.621027 35 H 6.266211 4.728280 7.210860 5.917286 7.068630 36 H 7.719546 6.400663 8.783003 7.644628 8.758056 37 H 6.542355 5.591658 7.647390 6.848288 7.788598 38 H 6.969443 5.263526 7.814862 6.333826 7.545069 39 H 8.871736 7.076368 9.758291 8.152939 9.445468 40 H 11.181259 10.267066 12.418960 11.599727 12.619128 41 H 11.281490 9.551370 12.218450 10.634651 11.931258 42 H 9.192353 8.493001 10.294554 9.673364 10.521178 43 H 2.930338 4.329839 4.269557 5.333114 5.316149 44 H 9.628317 8.117953 10.318361 8.919543 9.998991 45 H 1.084687 3.408106 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149538 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335464 3.267974 0.000000 34 H 9.980527 2.630748 1.779236 0.000000 35 H 8.314025 3.063891 4.268555 4.764266 0.000000 36 H 10.041473 2.503809 4.731819 4.557648 1.775864 37 H 9.103413 2.482274 4.865427 4.903052 1.774210 38 H 8.708768 4.050780 2.606307 3.473612 3.496212 39 H 10.595416 4.318951 4.553419 4.597002 3.563775 40 H 13.978766 4.505827 6.160822 4.659403 6.478490 41 H 13.079226 5.806010 6.626756 6.133301 5.586605 42 H 11.785404 4.949920 3.596219 2.559446 6.876952 43 H 6.654410 5.163445 4.723881 5.440619 5.937713 44 H 10.963276 7.016764 4.777948 5.204110 7.174548 45 H 4.590585 6.866890 5.949541 7.118418 6.728762 46 H 4.607328 5.585632 4.433111 5.980566 3.873862 47 H 2.679967 8.980215 7.720900 9.143780 8.229154 48 H 2.681644 8.063463 6.643570 8.310632 6.133753 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172473 4.719838 2.450007 0.000000 40 H 4.984410 6.176386 6.089272 4.956722 0.000000 41 H 4.539052 6.305992 4.811033 2.502579 4.303052 42 H 6.468375 7.227569 4.536044 5.386554 4.713440 43 H 6.827084 5.587032 6.720663 8.402522 9.378252 44 H 7.336751 8.394896 3.707291 4.751697 7.212175 45 H 8.027999 6.750496 7.502147 9.377113 11.220065 46 H 5.572238 4.981743 4.349411 6.058812 9.512647 47 H 9.767830 8.559937 8.846255 10.815684 13.321231 48 H 7.891049 7.263109 6.410648 8.124064 11.940104 41 42 43 44 45 41 H 0.000000 42 H 6.272740 0.000000 43 H 10.532958 7.671662 0.000000 44 H 5.915872 4.171001 9.359892 0.000000 45 H 11.718487 9.246890 2.268861 10.115462 0.000000 46 H 8.534093 7.940603 4.799766 7.370391 4.300816 47 H 13.268958 11.108383 4.719280 11.245668 2.455907 48 H 10.578104 10.068690 6.354233 8.872731 4.962196 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623304 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1865728887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1646 1447. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1632 726. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000300 -0.000001211 -0.000000882 2 9 0.000000189 -0.000001214 -0.000000266 3 9 -0.000000006 0.000000031 -0.000000102 4 8 -0.000000126 0.000000531 0.000000199 5 7 -0.000000221 -0.000000547 0.000001208 6 7 0.000000108 -0.000000006 -0.000000487 7 7 -0.000000242 0.000000079 0.000001493 8 7 -0.000000311 -0.000000712 0.000002103 9 7 -0.000000245 0.000001609 0.000000071 10 6 0.000000022 -0.000000107 0.000000063 11 6 0.000000142 -0.000000187 -0.000000682 12 6 -0.000000000 -0.000000658 0.000000494 13 6 0.000000016 -0.000000048 -0.000000049 14 6 0.000000177 0.000000363 -0.000001182 15 6 0.000000190 -0.000000382 -0.000000733 16 6 0.000000118 -0.000000613 -0.000000143 17 6 -0.000000102 0.000000560 0.000000106 18 6 0.000000191 -0.000000240 -0.000000580 19 6 0.000000052 -0.000000605 -0.000000227 20 6 -0.000000099 0.000000582 0.000000095 21 6 -0.000000150 -0.000000904 0.000001566 22 6 0.000000263 -0.000000973 -0.000000837 23 6 0.000000070 0.000000011 -0.000000042 24 6 0.000000050 0.000000117 -0.000000485 25 6 -0.000000424 -0.000000079 0.000002153 26 6 0.000000052 -0.000000156 -0.000000577 27 6 -0.000000072 0.000000757 -0.000000203 28 6 0.000000009 0.000000199 -0.000000307 29 6 -0.000000237 0.000001140 -0.000000138 30 6 -0.000000106 0.000000897 -0.000000206 31 6 0.000000087 0.000001369 -0.000000160 32 1 0.000000260 -0.000000655 -0.000000859 33 1 -0.000000038 -0.000000597 0.000000576 34 1 0.000000045 -0.000001133 0.000000373 35 1 0.000000093 0.000000838 -0.000001010 36 1 0.000000162 0.000000504 -0.000001206 37 1 0.000000283 0.000000254 -0.000001681 38 1 -0.000000199 0.000000605 0.000000709 39 1 -0.000000147 0.000001000 0.000000234 40 1 0.000000195 -0.000001054 -0.000000308 41 1 -0.000000157 0.000001052 0.000000190 42 1 -0.000000103 -0.000001459 0.000001429 43 1 0.000000324 -0.000001307 -0.000000859 44 1 -0.000000501 0.000000302 0.000002479 45 1 0.000000220 -0.000000638 -0.000000713 46 1 -0.000000059 0.000000964 -0.000000177 47 1 0.000000127 0.000000049 -0.000000472 48 1 -0.000000195 0.000001671 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000032 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 65 DE= -1.68D-11 DEPred=-2.14D-12 R= 7.87D+00 Trust test= 7.87D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00318 0.00481 0.00578 Eigenvalues --- 0.00697 0.00957 0.01230 0.01355 0.01461 Eigenvalues --- 0.01746 0.01821 0.01899 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02110 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02377 Eigenvalues --- 0.02445 0.02522 0.02815 0.02969 0.03795 Eigenvalues --- 0.04753 0.04885 0.05202 0.05524 0.05598 Eigenvalues --- 0.05615 0.05809 0.05935 0.06438 0.07108 Eigenvalues --- 0.07966 0.08145 0.08273 0.09407 0.12404 Eigenvalues --- 0.14365 0.14991 0.15288 0.15982 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16011 0.16083 0.16117 0.16280 0.17304 Eigenvalues --- 0.18098 0.18680 0.19797 0.20577 0.21956 Eigenvalues --- 0.22382 0.22674 0.22964 0.23922 0.24046 Eigenvalues --- 0.24195 0.24402 0.24782 0.24951 0.25009 Eigenvalues --- 0.25249 0.25554 0.25767 0.26020 0.26458 Eigenvalues --- 0.26982 0.27544 0.28232 0.29136 0.30749 Eigenvalues --- 0.31577 0.31807 0.32810 0.34194 0.34427 Eigenvalues --- 0.34538 0.34656 0.34697 0.34828 0.35169 Eigenvalues --- 0.35249 0.35437 0.35476 0.35520 0.35545 Eigenvalues --- 0.35630 0.35696 0.35725 0.35948 0.36103 Eigenvalues --- 0.36121 0.40795 0.41013 0.41415 0.41948 Eigenvalues --- 0.42404 0.42670 0.43858 0.44194 0.45298 Eigenvalues --- 0.45610 0.46153 0.46482 0.46874 0.47140 Eigenvalues --- 0.47179 0.47975 0.48870 0.49401 0.50699 Eigenvalues --- 0.51475 0.53088 0.53481 0.54778 0.59358 Eigenvalues --- 0.62185 0.63408 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.93096501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02505839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 -0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65815 -0.00000 0.00000 0.00000 0.00000 2.65815 R41 2.65740 -0.00000 0.00000 0.00000 0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79214 0.00000 0.00000 -0.00000 -0.00000 1.79213 A9 1.87032 0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A16 1.97776 -0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 -0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A20 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 0.00000 0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 0.00000 0.00000 0.00000 0.00000 2.02745 A30 1.92473 -0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 -0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 2.04033 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2.10507 A59 2.25057 -0.00000 0.00000 0.00000 0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08532 -0.00000 0.00000 0.00000 0.00000 2.08532 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12622 -0.00000 0.00000 0.00000 0.00000 2.12622 A64 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A76 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A77 2.09042 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.124979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754272 -1.797321 2.573563 2 9 0 -3.572539 -1.098426 1.758828 3 9 0 -7.054929 -1.117110 -1.393174 4 8 0 -0.881717 0.252796 -1.295752 5 7 0 -2.101981 2.062030 0.695745 6 7 0 1.546507 -1.029320 0.246031 7 7 0 -1.784170 2.764214 -0.427565 8 7 0 -3.431844 3.813247 0.716074 9 7 0 8.648446 1.035961 -1.643970 10 6 0 -1.568322 -0.225331 -0.156092 11 6 0 -0.895455 -1.586231 0.253969 12 6 0 -1.422377 0.808337 0.997004 13 6 0 -3.056920 -0.468010 -0.479526 14 6 0 -0.814777 -2.554197 -0.940811 15 6 0 0.474840 -1.414764 0.869810 16 6 0 -3.985582 -0.889115 0.476963 17 6 0 -3.549155 -0.279320 -1.777021 18 6 0 2.658876 -1.000634 1.069802 19 6 0 -5.327528 -1.114223 0.205050 20 6 0 -4.888532 -0.492191 -2.102421 21 6 0 -3.085885 2.704582 1.356723 22 6 0 2.416884 -1.384983 2.367387 23 6 0 -5.756569 -0.906201 -1.100431 24 6 0 3.952180 -0.572674 0.505849 25 6 0 -2.612487 3.799584 -0.367529 26 6 0 5.139493 -0.612887 1.259030 27 6 0 4.011839 -0.108697 -0.820297 28 6 0 6.346318 -0.200555 0.711995 29 6 0 5.214517 0.305511 -1.377656 30 6 0 6.393541 0.263671 -0.614558 31 6 0 7.637193 0.689624 -1.183055 32 1 0 -1.540540 -2.025554 1.019908 33 1 0 -0.360860 1.019656 1.141205 34 1 0 -1.843038 0.425622 1.926033 35 1 0 -0.159450 -2.148556 -1.712287 36 1 0 -1.805396 -2.721161 -1.370707 37 1 0 -0.415390 -3.517960 -0.613629 38 1 0 -1.053945 1.213279 -1.363787 39 1 0 -2.850317 0.035680 -2.542273 40 1 0 -6.007808 -1.438519 0.982792 41 1 0 -5.257998 -0.342860 -3.110321 42 1 0 -3.505694 2.338460 2.282939 43 1 0 3.105254 -1.444897 3.197195 44 1 0 -2.617590 4.566504 -1.129441 45 1 0 5.127158 -0.974640 2.281541 46 1 0 3.099495 -0.077265 -1.403608 47 1 0 7.255278 -0.237207 1.302373 48 1 0 5.248296 0.662869 -2.401116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457976 0.000000 3 F 8.785290 4.697074 0.000000 4 O 4.674509 4.289147 6.324135 0.000000 5 N 5.155480 3.644334 6.245175 2.954392 0.000000 6 N 2.575824 5.338349 8.756678 3.149157 4.803140 7 N 6.021467 4.785245 6.616493 2.806313 1.362311 8 N 7.242397 5.023113 6.471792 4.819481 2.199025 9 N 9.387920 12.864180 15.852274 9.568626 11.049831 10 C 3.913645 2.906218 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743367 2.973099 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922448 4.124630 6.419451 2.830137 5.064066 15 C 1.768391 4.155924 7.868108 3.051338 4.331097 16 C 5.261824 1.362936 3.601428 3.752393 3.507859 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270155 10.021867 4.438776 5.673234 19 C 6.562376 2.344027 2.353347 4.887370 4.553407 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855048 6.157968 4.231458 1.348271 22 C 1.725343 6.027076 10.194549 5.194389 5.924223 23 C 7.528837 3.603096 1.347561 5.014539 5.039113 24 C 4.000227 7.646422 11.182986 5.224340 6.605346 25 C 7.163131 5.425274 6.705305 4.054240 2.100062 26 C 4.728746 8.739854 12.489690 6.597824 7.740246 27 C 4.998148 8.071818 11.127374 4.929871 6.662525 28 C 6.106233 10.014278 13.596516 7.515389 8.746046 29 C 6.318846 9.435090 12.351656 6.097012 7.804838 30 C 6.798025 10.334941 13.541571 7.307087 8.782077 31 C 8.226279 11.726461 14.804287 8.530847 10.013236 32 H 2.780665 2.352571 6.087424 3.314696 4.138676 33 H 3.351198 3.896487 7.469900 2.607321 2.077614 34 H 3.479482 2.311246 6.368749 3.366586 2.063611 35 H 4.396221 4.980019 6.979495 2.541980 5.225043 36 H 4.791936 3.943356 5.489179 3.115000 5.218918 37 H 3.806166 4.631446 7.103186 3.860227 5.974558 38 H 5.275992 4.630121 6.437654 0.978171 2.461794 39 H 6.521099 4.506358 4.508671 2.340158 3.892411 40 H 6.955934 2.578454 2.616292 5.859105 5.252783 41 H 8.400559 5.207711 2.603271 4.774862 5.498189 42 H 5.944448 3.477262 6.168618 4.903293 2.136823 43 H 2.457688 6.839727 11.153844 6.242168 6.758038 44 H 8.098146 6.430043 7.215470 4.652847 3.141583 45 H 4.459172 8.716266 12.725057 7.100014 7.999785 46 H 4.927124 7.453845 10.207532 3.996326 6.003267 47 H 6.805362 10.871599 14.588428 8.555761 9.654676 48 H 7.141164 9.910319 12.472114 6.242359 8.097825 6 7 8 9 10 6 N 0.000000 7 N 5.092941 0.000000 8 N 6.960989 2.263451 0.000000 9 N 7.633808 10.644528 12.618103 0.000000 10 C 3.241953 3.009596 4.532494 10.401297 0.000000 11 C 2.504674 4.492291 5.983408 10.077902 1.572561 12 C 3.571444 2.446578 3.625791 10.413838 1.555442 13 C 4.693937 3.474172 4.460851 11.858897 1.542539 14 C 3.051148 5.430345 7.080865 10.145750 2.570453 15 C 1.298514 4.924446 6.528240 8.895672 2.577157 16 C 5.538682 4.360184 4.740887 12.954649 2.585443 17 C 5.533625 3.768196 4.793578 12.269031 2.560083 18 C 1.384481 6.013056 7.771450 6.883839 4.469129 19 C 6.874682 5.291301 5.304217 14.260786 3.879714 20 C 6.871205 4.800665 5.348145 13.630671 3.857876 21 C 6.052663 2.209458 1.326369 12.226323 3.629876 22 C 2.320389 6.532721 7.997252 7.796430 4.857428 23 C 7.427182 5.450197 5.565719 14.545510 4.347042 24 C 2.462376 6.701627 8.590944 5.409652 5.570885 25 C 6.402499 1.327292 1.358576 11.665141 4.163523 26 C 3.756212 7.885843 9.661950 4.843435 6.866407 27 C 2.839448 6.480863 8.552807 4.846318 5.620762 28 C 4.893073 8.728877 10.569914 3.518428 7.962143 29 C 4.227580 7.478604 9.562817 3.520845 6.912374 30 C 5.089811 8.553516 10.531299 2.596290 7.990029 31 C 6.487951 9.676609 11.657070 1.164055 9.307701 32 H 3.334850 5.009632 6.144994 10.967431 2.150477 33 H 2.938995 2.744146 4.173228 9.430009 2.165857 34 H 4.053181 3.318418 3.932468 11.099039 2.198739 35 H 2.828071 5.331560 7.221398 9.366154 2.847008 36 H 4.087961 5.565906 7.049715 11.111860 2.785797 37 H 3.283502 6.432254 8.038265 10.195730 3.518522 38 H 3.792508 1.953239 4.091462 9.708055 1.947488 39 H 5.314219 3.612971 5.022451 11.577092 2.721304 40 H 7.601180 6.123005 5.855577 15.093996 4.741088 41 H 7.618242 5.377599 5.937118 14.051353 4.728107 42 H 6.404348 3.239096 2.153025 12.839012 4.034267 43 H 3.363297 7.400133 8.748582 7.766500 5.879981 44 H 7.109492 2.106055 2.153214 11.817488 5.001005 45 H 4.119145 8.311723 9.931317 5.643724 7.164703 46 H 2.457537 5.733834 7.892245 5.664618 4.833915 47 H 5.859468 9.680539 11.443972 3.498973 8.943331 48 H 4.855320 7.600403 9.746106 3.503354 7.231550 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097122 0.000000 15 C 1.512075 2.925370 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851829 4.508437 17 C 3.588183 3.660792 1.400498 3.653921 4.948483 18 C 3.693478 4.464784 5.945959 4.303764 2.231930 19 C 4.457404 4.424210 2.458027 4.873546 5.848052 20 C 4.763839 4.828254 2.447280 4.711336 6.200892 21 C 4.942179 2.548020 3.665787 6.171820 5.466705 22 C 3.934289 4.629095 6.237650 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211783 6.555223 24 C 4.958862 5.570843 7.078800 5.361263 3.596315 25 C 5.686955 3.496551 4.292135 6.628042 6.184822 26 C 6.195010 6.719127 8.380021 6.637870 4.749051 27 C 5.236286 5.802951 7.086084 5.412136 4.131905 28 C 7.387366 7.839115 9.482201 7.717038 5.997788 29 C 6.600958 7.066838 8.355935 6.687387 5.520416 30 C 7.570069 7.998897 9.479704 7.746397 6.328626 31 C 8.947102 9.318935 10.779570 9.056315 7.742222 32 H 1.093527 2.836446 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160920 2.588137 34 H 2.782313 1.089276 2.838802 4.260920 3.142481 35 H 2.173493 4.204575 3.569211 1.090492 2.758260 36 H 2.180741 4.267332 2.727124 1.092709 3.453414 37 H 2.171351 4.724935 4.037061 1.093342 2.723332 38 H 3.237207 2.423438 2.760536 3.798682 3.772632 39 H 3.777704 3.893904 2.133381 3.662726 4.980238 40 H 5.166154 5.106343 3.433366 5.649120 6.483676 41 H 5.647672 5.736494 3.432418 5.416549 7.060868 42 H 5.131596 2.887061 3.963444 6.447612 5.650512 43 H 4.968725 5.515192 7.241889 5.806917 3.512364 44 H 6.537256 4.480415 5.095266 7.347795 7.023937 45 H 6.384118 6.908361 8.652127 6.941552 4.881676 46 H 4.580848 5.195628 6.237632 4.655201 3.721041 47 H 8.327873 8.745748 10.467562 8.690575 6.895512 48 H 7.060709 7.487740 8.599303 7.017325 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671785 6.867630 0.000000 19 C 1.387598 2.790749 8.033887 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807636 4.351855 6.842020 4.575433 5.043270 22 C 6.694114 7.347940 1.374776 8.045181 8.610770 23 C 2.371678 2.392369 8.691291 1.389831 1.388840 24 C 7.944120 7.846502 1.474392 9.300363 9.217795 25 C 4.958070 4.416046 7.272914 5.643119 5.158445 26 C 9.162692 9.209857 2.517860 10.531892 10.577107 27 C 8.139452 7.623193 2.489687 9.449138 9.000417 28 C 10.357486 10.204009 3.790170 11.720515 11.585674 29 C 9.460897 8.792239 3.771919 10.754316 10.160374 30 C 10.499835 10.025136 4.287570 11.830207 11.404833 31 C 11.846391 11.243933 5.719789 13.163005 12.614900 32 H 2.750367 3.860917 4.322967 3.979422 4.827960 33 H 4.150088 4.513159 3.633934 5.486129 5.771187 34 H 2.901523 4.137679 4.799433 4.180261 5.132822 35 H 4.584571 3.871477 4.123191 5.608481 5.025929 36 H 3.394627 3.027933 5.370849 4.179794 3.874202 37 H 4.565796 4.654327 4.315319 5.529674 5.601855 38 H 4.050051 2.936781 4.960726 5.112927 4.261251 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415678 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729489 4.830935 7.114996 4.422412 5.399649 43 H 7.615019 8.389431 2.218653 8.953998 9.638163 44 H 5.849420 4.976864 7.979397 6.433917 5.629765 45 H 9.290095 9.603843 2.749801 10.659820 10.943762 46 H 7.375226 6.662192 2.676662 8.641631 8.029263 47 H 11.289961 11.234777 4.665171 12.660975 12.614664 48 H 9.795739 8.869744 4.638924 11.036223 10.206795 21 22 23 24 25 21 C 0.000000 22 C 6.930112 0.000000 23 C 5.119366 8.891587 0.000000 24 C 7.810171 2.546037 9.846380 0.000000 25 C 2.096707 7.723605 5.706733 7.935634 0.000000 26 C 8.869723 3.039274 11.152455 1.406630 9.066906 27 C 7.939248 3.786043 9.804911 1.406236 7.704632 28 C 9.890499 4.425342 12.258169 2.431638 9.870495 29 C 9.062508 4.970902 11.041278 2.431521 8.630811 30 C 9.985165 5.236779 12.215966 2.813365 9.678442 31 C 11.202452 6.645394 13.488749 4.245599 10.742108 32 H 4.987558 4.229330 4.850123 5.704831 6.083279 33 H 3.211104 3.873199 6.152034 4.641283 3.882538 34 H 2.657526 4.649733 5.123374 6.049634 4.151638 35 H 6.444827 4.885108 5.765896 4.930419 6.573137 36 H 6.206225 5.795375 4.356478 6.425508 6.646644 37 H 7.052225 4.632259 5.965439 5.385500 7.644230 38 H 3.708631 5.720077 5.164903 5.634400 3.179710 39 H 4.730825 7.339376 3.378216 7.478978 4.353509 40 H 5.083576 8.537880 2.164787 10.008922 6.386650 41 H 5.827474 9.486576 2.146062 9.897317 5.628630 42 H 1.080815 6.996291 5.200140 8.200771 3.155580 43 H 7.676960 1.079826 9.863654 2.953201 8.538407 44 H 3.141188 8.543648 6.309083 8.499836 1.081065 45 H 9.046881 2.742506 11.397277 2.166848 9.471689 46 H 7.322365 4.049258 8.899939 2.149077 6.980699 47 H 10.751592 5.085440 13.248742 3.414299 10.791526 48 H 9.367418 5.911786 11.191998 3.414225 8.704388 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831958 6.155454 8.101109 7.537438 8.417937 33 H 5.738725 4.923533 6.830767 6.159505 7.019697 34 H 7.090777 6.489022 8.302502 7.793450 8.621024 35 H 6.266243 4.728247 7.210885 5.917258 7.068630 36 H 7.719574 6.400636 8.783026 7.644604 8.758056 37 H 6.542402 5.591614 7.647428 6.848249 7.788598 38 H 6.969413 5.263570 7.814838 6.333866 7.545074 39 H 8.871730 7.076386 9.758287 8.152956 9.445473 40 H 11.181247 10.267078 12.418950 11.599739 12.619129 41 H 11.281487 9.551383 12.218449 10.634664 11.931264 42 H 9.192284 8.493054 10.294494 9.673413 10.521173 43 H 2.930333 4.329847 4.269556 5.333121 5.316154 44 H 9.628250 8.118029 10.318303 8.919617 9.998997 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412128 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335464 3.267975 0.000000 34 H 9.980526 2.630748 1.779236 0.000000 35 H 8.314024 3.063891 4.268553 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103411 2.482274 4.865427 4.903050 1.774210 38 H 8.708775 4.050779 2.606308 3.473612 3.496213 39 H 10.595423 4.318951 4.553418 4.597001 3.563780 40 H 13.978767 4.505826 6.160823 4.659403 6.478495 41 H 13.079233 5.806009 6.626755 6.133301 5.586612 42 H 11.785402 4.949919 3.596218 2.559445 6.876954 43 H 6.654415 5.163442 4.723881 5.440614 5.937713 44 H 10.963286 7.016763 4.777949 5.204109 7.174551 45 H 4.590585 6.866901 5.949448 7.118339 6.728816 46 H 4.607328 5.585623 4.433212 5.980638 3.873790 47 H 2.679967 8.980222 7.720832 9.143721 8.229193 48 H 2.681645 8.063456 6.643642 8.310687 6.133703 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005564 4.832712 0.000000 39 H 3.172475 4.719840 2.450004 0.000000 40 H 4.984415 6.176389 6.089271 4.956722 0.000000 41 H 4.539056 6.305996 4.811030 2.502579 4.303052 42 H 6.468378 7.227569 4.536046 5.386556 4.713442 43 H 6.827083 5.587030 6.720669 8.402524 9.378247 44 H 7.336752 8.394898 3.707293 4.751697 7.212171 45 H 8.028048 6.750580 7.502096 9.377102 11.220045 46 H 5.572183 4.981652 4.349500 6.058843 9.512670 47 H 9.767866 8.559997 8.846214 10.815675 13.321213 48 H 7.891006 7.263042 6.410713 8.124089 11.940123 41 42 43 44 45 41 H 0.000000 42 H 6.272743 0.000000 43 H 10.532959 7.671654 0.000000 44 H 5.915868 4.171001 9.359896 0.000000 45 H 11.718481 9.246771 2.268846 10.115344 0.000000 46 H 8.534114 7.940711 4.799775 7.370537 4.300817 47 H 13.268953 11.108289 4.719276 11.245571 2.455905 48 H 10.578123 10.068780 6.354242 8.872862 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864041347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2174 1040. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1630 969. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 4 cycles NFock= 4 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 0.000000349 -0.000001216 -0.000000807 2 9 0.000000212 -0.000001219 -0.000000255 3 9 -0.000000070 0.000000019 -0.000000130 4 8 -0.000000148 0.000000621 0.000000255 5 7 -0.000000129 -0.000000449 0.000001188 6 7 -0.000000016 -0.000000069 -0.000000464 7 7 -0.000000426 -0.000000049 0.000001568 8 7 -0.000000352 -0.000000628 0.000002074 9 7 -0.000000259 0.000001616 0.000000087 10 6 -0.000000035 -0.000000073 0.000000096 11 6 0.000000226 -0.000000267 -0.000000752 12 6 -0.000000036 -0.000000582 0.000000452 13 6 -0.000000005 -0.000000071 0.000000080 14 6 0.000000130 0.000000463 -0.000001118 15 6 0.000000163 -0.000000278 -0.000000870 16 6 0.000000250 -0.000000567 -0.000000256 17 6 -0.000000103 0.000000557 0.000000091 18 6 0.000000315 -0.000000269 -0.000000516 19 6 -0.000000090 -0.000000609 -0.000000340 20 6 -0.000000078 0.000000585 0.000000068 21 6 -0.000000101 -0.000001119 0.000001571 22 6 0.000000185 -0.000000938 -0.000000828 23 6 0.000000150 -0.000000005 0.000000102 24 6 0.000000022 0.000000084 -0.000000543 25 6 -0.000000232 -0.000000054 0.000002042 26 6 0.000000124 -0.000000116 -0.000000627 27 6 -0.000000027 0.000000764 -0.000000140 28 6 0.000000031 0.000000252 -0.000000569 29 6 -0.000000068 0.000001188 -0.000000036 30 6 -0.000000094 0.000000875 -0.000000120 31 6 -0.000000078 0.000001303 -0.000000107 32 1 0.000000236 -0.000000705 -0.000000852 33 1 -0.000000062 -0.000000583 0.000000567 34 1 0.000000061 -0.000001141 0.000000382 35 1 0.000000099 0.000000830 -0.000001014 36 1 0.000000151 0.000000505 -0.000001221 37 1 0.000000302 0.000000243 -0.000001689 38 1 -0.000000147 0.000000549 0.000000726 39 1 -0.000000167 0.000000982 0.000000234 40 1 0.000000220 -0.000001049 -0.000000298 41 1 -0.000000151 0.000001047 0.000000195 42 1 -0.000000142 -0.000001474 0.000001465 43 1 0.000000332 -0.000001285 -0.000000858 44 1 -0.000000529 0.000000336 0.000002473 45 1 0.000000212 -0.000000714 -0.000000705 46 1 -0.000000105 0.000001008 -0.000000183 47 1 0.000000084 0.000000008 -0.000000508 48 1 -0.000000205 0.000001694 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 7.28D-12 DEPred=-2.12D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00242 0.00309 0.00478 0.00602 Eigenvalues --- 0.00687 0.00958 0.01234 0.01358 0.01460 Eigenvalues --- 0.01747 0.01830 0.01901 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02110 0.02125 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02382 Eigenvalues --- 0.02444 0.02523 0.02824 0.02985 0.03795 Eigenvalues --- 0.04742 0.04880 0.05199 0.05524 0.05593 Eigenvalues --- 0.05615 0.05817 0.05943 0.06437 0.07116 Eigenvalues --- 0.07961 0.08141 0.08276 0.09413 0.12415 Eigenvalues --- 0.14355 0.15046 0.15283 0.15983 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16010 Eigenvalues --- 0.16013 0.16086 0.16117 0.16282 0.17305 Eigenvalues --- 0.18085 0.18701 0.19941 0.20748 0.21956 Eigenvalues --- 0.22382 0.22681 0.22952 0.23937 0.24035 Eigenvalues --- 0.24201 0.24397 0.24798 0.24974 0.25010 Eigenvalues --- 0.25249 0.25570 0.25768 0.26028 0.26446 Eigenvalues --- 0.26965 0.27563 0.28245 0.29104 0.30755 Eigenvalues --- 0.31553 0.31813 0.32927 0.34248 0.34427 Eigenvalues --- 0.34538 0.34656 0.34698 0.34834 0.35165 Eigenvalues --- 0.35245 0.35437 0.35477 0.35522 0.35547 Eigenvalues --- 0.35630 0.35695 0.35726 0.35956 0.36121 Eigenvalues --- 0.36128 0.40760 0.41001 0.41414 0.41942 Eigenvalues --- 0.42356 0.42671 0.43916 0.44199 0.45304 Eigenvalues --- 0.45607 0.46158 0.46537 0.46897 0.47156 Eigenvalues --- 0.47199 0.47962 0.48912 0.49361 0.50641 Eigenvalues --- 0.51474 0.53051 0.53488 0.54784 0.59399 Eigenvalues --- 0.62156 0.63460 1.25533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.86327108D-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: 0.43969 0.56031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57439 -0.00000 0.00000 -0.00000 0.00000 2.57439 R8 2.75431 -0.00000 -0.00000 0.00000 0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 -0.00000 0.00000 2.56734 R15 2.19975 -0.00000 -0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 -0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 -0.00000 -0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.371894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754274 -1.797306 2.573573 2 9 0 -3.572541 -1.098421 1.758831 3 9 0 -7.054927 -1.117122 -1.393176 4 8 0 -0.881716 0.252791 -1.295750 5 7 0 -2.101984 2.062034 0.695735 6 7 0 1.546507 -1.029319 0.246036 7 7 0 -1.784169 2.764213 -0.427577 8 7 0 -3.431847 3.813250 0.716051 9 7 0 8.648444 1.035965 -1.643972 10 6 0 -1.568322 -0.225331 -0.156089 11 6 0 -0.895455 -1.586229 0.253978 12 6 0 -1.422380 0.808342 0.997002 13 6 0 -3.056919 -0.468013 -0.479524 14 6 0 -0.814776 -2.554200 -0.940798 15 6 0 0.474840 -1.414758 0.869818 16 6 0 -3.985582 -0.889116 0.476964 17 6 0 -3.549153 -0.279328 -1.777021 18 6 0 2.658877 -1.000631 1.069807 19 6 0 -5.327528 -1.114226 0.205050 20 6 0 -4.888529 -0.492202 -2.102422 21 6 0 -3.085891 2.704589 1.356706 22 6 0 2.416886 -1.384971 2.367394 23 6 0 -5.756567 -0.906210 -1.100432 24 6 0 3.952181 -0.572674 0.505851 25 6 0 -2.612486 3.799582 -0.367549 26 6 0 5.139505 -0.612943 1.259011 27 6 0 4.011829 -0.108643 -0.820277 28 6 0 6.346330 -0.200611 0.711975 29 6 0 5.214506 0.305567 -1.377637 30 6 0 6.393540 0.263672 -0.614558 31 6 0 7.637192 0.689626 -1.183055 32 1 0 -1.540539 -2.025550 1.019919 33 1 0 -0.360864 1.019662 1.141205 34 1 0 -1.843043 0.425632 1.926032 35 1 0 -0.159449 -2.148561 -1.712275 36 1 0 -1.805395 -2.721167 -1.370693 37 1 0 -0.415387 -3.517961 -0.613612 38 1 0 -1.053943 1.213274 -1.363788 39 1 0 -2.850314 0.035669 -2.542273 40 1 0 -6.007808 -1.438521 0.982794 41 1 0 -5.257994 -0.342876 -3.110323 42 1 0 -3.505703 2.338471 2.282923 43 1 0 3.105255 -1.444875 3.197202 44 1 0 -2.617586 4.566499 -1.129464 45 1 0 5.127179 -0.974746 2.281504 46 1 0 3.099476 -0.077170 -1.403574 47 1 0 7.255298 -0.237307 1.302337 48 1 0 5.248276 0.662968 -2.401082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457978 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674508 4.289147 6.324135 0.000000 5 N 5.155481 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756677 3.149155 4.803142 7 N 6.021465 4.785248 6.616497 2.806311 1.362311 8 N 7.242399 5.023116 6.471794 4.819479 2.199025 9 N 9.387920 12.864180 15.852272 9.568624 11.049829 10 C 3.913645 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743368 2.973100 6.414510 2.420261 1.457520 13 C 5.060990 2.381914 4.152128 2.432549 2.948605 14 C 3.922449 4.124628 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261826 1.362936 3.601428 3.752393 3.507861 17 C 6.304872 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041083 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027080 10.194550 5.194387 5.924226 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224339 6.605350 25 C 7.163130 5.425277 6.705309 4.054238 2.100062 26 C 4.728746 8.739866 12.489694 6.597833 7.740280 27 C 4.998147 8.071811 11.127368 4.929857 6.662494 28 C 6.106232 10.014288 13.596519 7.515396 8.746075 29 C 6.318845 9.435084 12.351650 6.097000 7.804810 30 C 6.798025 10.334943 13.541569 7.307085 8.782078 31 C 8.226279 11.726462 14.804285 8.530845 10.013236 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351197 3.896486 7.469900 2.607322 2.077614 34 H 3.479485 2.311245 6.368748 3.366586 2.063611 35 H 4.396222 4.980017 6.979492 2.541979 5.225042 36 H 4.791937 3.943353 5.489176 3.115001 5.218918 37 H 3.806168 4.631445 7.103185 3.860227 5.974558 38 H 5.275989 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400560 5.207711 2.603270 4.774862 5.498188 42 H 5.944454 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153847 6.242166 6.758039 44 H 8.098144 6.430047 7.215475 4.652845 3.141583 45 H 4.459172 8.716284 12.725064 7.100029 7.999843 46 H 4.927123 7.453829 10.207522 3.996297 6.003205 47 H 6.805362 10.871614 14.588433 8.555773 9.654722 48 H 7.141163 9.910307 12.472105 6.242340 8.097776 6 7 8 9 10 6 N 0.000000 7 N 5.092940 0.000000 8 N 6.960992 2.263451 0.000000 9 N 7.633808 10.644522 12.618100 0.000000 10 C 3.241954 3.009596 4.532494 10.401296 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413839 1.555442 13 C 4.693937 3.474173 4.460851 11.858896 1.542539 14 C 3.051146 5.430344 7.080864 10.145751 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538682 4.360186 4.740889 12.954649 2.585443 17 C 5.533625 3.768197 4.793576 12.269029 2.560083 18 C 1.384481 6.013057 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304220 14.260785 3.879714 20 C 6.871204 4.800666 5.348144 13.630668 3.857876 21 C 6.052666 2.209458 1.326369 12.226323 3.629876 22 C 2.320389 6.532721 7.997256 7.796429 4.857428 23 C 7.427182 5.450200 5.565720 14.545508 4.347042 24 C 2.462376 6.701628 8.590948 5.409652 5.570886 25 C 6.402500 1.327292 1.358576 11.665135 4.163523 26 C 3.756210 7.885874 9.661991 4.843435 6.866418 27 C 2.839450 6.480825 8.552769 4.846318 5.620751 28 C 4.893071 8.728904 10.569950 3.518428 7.962152 29 C 4.227581 7.478569 9.562782 3.520844 6.912365 30 C 5.089811 8.553513 10.531299 2.596290 7.990029 31 C 6.487951 9.676605 11.657069 1.164055 9.307701 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.938999 2.744145 4.173227 9.430011 2.165857 34 H 4.053186 3.318418 3.932469 11.099042 2.198739 35 H 2.828069 5.331558 7.221396 9.366155 2.847007 36 H 4.087959 5.565906 7.049714 11.111861 2.785796 37 H 3.283499 6.432253 8.038265 10.195731 3.518522 38 H 3.792506 1.953236 4.091459 9.708050 1.947488 39 H 5.314218 3.612971 5.022448 11.577088 2.721304 40 H 7.601180 6.123009 5.855580 15.093995 4.741088 41 H 7.618241 5.377601 5.937116 14.051349 4.728106 42 H 6.404354 3.239096 2.153025 12.839015 4.034267 43 H 3.363297 7.400129 8.748583 7.766497 5.879981 44 H 7.109491 2.106055 2.153214 11.817479 5.001005 45 H 4.119140 8.311778 9.931389 5.643725 7.164721 46 H 2.457542 5.733761 7.892171 5.664618 4.833892 47 H 5.859466 9.680583 11.444030 3.498973 8.943345 48 H 4.855323 7.600344 9.746042 3.503353 7.231533 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693477 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629099 6.237651 4.770206 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195007 6.719154 8.380028 6.637853 4.749049 27 C 5.236289 5.802929 7.086075 5.412151 4.131906 28 C 7.387364 7.839137 9.482208 7.717024 5.997787 29 C 6.600960 7.066820 8.355926 6.687401 5.520417 30 C 7.570069 7.998900 9.479704 7.746396 6.328626 31 C 8.947103 9.318937 10.779569 9.056316 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649117 6.483676 41 H 5.647671 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515193 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384113 6.908406 8.652140 6.941522 4.881672 46 H 4.580853 5.195582 6.237614 4.655234 3.721044 47 H 8.327870 8.745782 10.467573 8.690554 6.895510 48 H 7.060712 7.487707 8.599289 7.017349 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202735 2.429828 0.000000 21 C 3.807637 4.351852 6.842026 4.575434 5.043268 22 C 6.694116 7.347941 1.374776 8.045183 8.610771 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944121 7.846501 1.474391 9.300364 9.217794 25 C 4.958073 4.416047 7.272916 5.643123 5.158447 26 C 9.162701 9.209862 2.517859 10.531899 10.577110 27 C 8.139445 7.623184 2.489687 9.449131 9.000410 28 C 10.357494 10.204012 3.790169 11.720521 11.585677 29 C 9.460890 8.792231 3.771919 10.754310 10.160367 30 C 10.499835 10.025134 4.287570 11.830207 11.404831 31 C 11.846391 11.243931 5.719788 13.163004 12.614897 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132820 35 H 4.584569 3.871475 4.123189 5.608478 5.025926 36 H 3.394624 3.027932 5.370848 4.179791 3.874200 37 H 4.565795 4.654326 4.315316 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115005 4.422410 5.399645 43 H 7.615021 8.389431 2.218653 8.954001 9.638163 44 H 5.849424 4.976865 7.979398 6.433922 5.629768 45 H 9.290109 9.603852 2.749799 10.659832 10.943768 46 H 7.375211 6.662177 2.676662 8.641617 8.029251 47 H 11.289973 11.234784 4.665171 12.660985 12.614669 48 H 9.795726 8.869731 4.638924 11.036212 10.206783 21 22 23 24 25 21 C 0.000000 22 C 6.930118 0.000000 23 C 5.119366 8.891589 0.000000 24 C 7.810177 2.546036 9.846379 0.000000 25 C 2.096707 7.723605 5.706737 7.935636 0.000000 26 C 8.869763 3.039275 11.152459 1.406630 9.066942 27 C 7.939216 3.786041 9.804904 1.406236 7.704592 28 C 9.890533 4.425342 12.258172 2.431638 9.870527 29 C 9.062479 4.970900 11.041272 2.431521 8.630772 30 C 9.985168 5.236778 12.215965 2.813365 9.678439 31 C 11.202454 6.645393 13.488747 4.245599 10.742103 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873202 6.152034 4.641290 3.882537 34 H 2.657527 4.649739 5.123373 6.049641 4.151638 35 H 6.444825 4.885107 5.765893 4.930417 6.573134 36 H 6.206223 5.795375 4.356475 6.425505 6.646643 37 H 7.052225 4.632258 5.965437 5.385496 7.644229 38 H 3.708628 5.720074 5.164905 5.634398 3.179708 39 H 4.730821 7.339376 3.378217 7.478976 4.353508 40 H 5.083578 8.537883 2.164787 10.008923 6.386655 41 H 5.827472 9.486576 2.146062 9.897315 5.628631 42 H 1.080815 6.996300 5.200137 8.200780 3.155580 43 H 7.676963 1.079826 9.863656 2.953200 8.538405 44 H 3.141188 8.543648 6.309088 8.499836 1.081065 45 H 9.046948 2.742508 11.397285 2.166847 9.471753 46 H 7.322301 4.049255 8.899927 2.149077 6.980621 47 H 10.751646 5.085441 13.248749 3.414299 10.791578 48 H 9.367365 5.911784 11.191987 3.414225 8.704320 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429757 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728112 3.729893 2.459672 2.460645 1.432235 32 H 6.831955 6.155456 8.101106 7.537440 8.417937 33 H 5.738757 4.923508 6.830794 6.159484 7.019701 34 H 7.090806 6.489005 8.302526 7.793436 8.621028 35 H 6.266225 4.728265 7.210871 5.917273 7.068629 36 H 7.719558 6.400650 8.783013 7.644617 8.758055 37 H 6.542375 5.591637 7.647406 6.848270 7.788597 38 H 6.969428 5.263545 7.814851 6.333843 7.545071 39 H 8.871734 7.076376 9.758290 8.152947 9.445471 40 H 11.181254 10.267071 12.418956 11.599732 12.619129 41 H 11.281489 9.551376 12.218450 10.634657 11.931261 42 H 9.192326 8.493027 10.294531 9.673388 10.521179 43 H 2.930336 4.329842 4.269556 5.333117 5.316151 44 H 9.628286 8.117986 10.318334 8.919574 9.998993 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821203 0.000000 33 H 8.335467 3.267974 0.000000 34 H 9.980530 2.630748 1.779236 0.000000 35 H 8.314024 3.063891 4.268554 4.764266 0.000000 36 H 10.041472 2.503809 4.731818 4.557648 1.775864 37 H 9.103411 2.482274 4.865427 4.903052 1.774210 38 H 8.708771 4.050780 2.606307 3.473611 3.496212 39 H 10.595420 4.318952 4.553418 4.597000 3.563778 40 H 13.978767 4.505826 6.160822 4.659402 6.478491 41 H 13.079230 5.806011 6.626755 6.133299 5.586609 42 H 11.785406 4.949921 3.596219 2.559446 6.876953 43 H 6.654412 5.163444 4.723881 5.440618 5.937713 44 H 10.963279 7.016765 4.777948 5.204109 7.174548 45 H 4.590585 6.866895 5.949501 7.118386 6.728785 46 H 4.607328 5.585628 4.433158 5.980600 3.873829 47 H 2.679967 8.980218 7.720872 9.143757 8.229171 48 H 2.681645 8.063460 6.643605 8.310659 6.133730 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386552 4.713441 43 H 6.827084 5.587031 6.720664 8.402523 9.378250 44 H 7.336752 8.394896 3.707291 4.751696 7.212177 45 H 8.028020 6.750532 7.502123 9.377108 11.220056 46 H 5.572213 4.981702 4.349450 6.058826 9.512657 47 H 9.767845 8.559963 8.846236 10.815680 13.321223 48 H 7.891029 7.263078 6.410676 8.124075 11.940113 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532959 7.671661 0.000000 44 H 5.915870 4.171001 9.359892 0.000000 45 H 11.718485 9.246841 2.268854 10.115409 0.000000 46 H 8.534102 7.940653 4.799770 7.370454 4.300816 47 H 13.268956 11.108345 4.719278 11.245624 2.455906 48 H 10.578112 10.068732 6.354237 8.872787 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481969 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693488 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1864263298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 1269. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000273 -0.000001228 -0.000000865 2 9 0.000000200 -0.000001211 -0.000000287 3 9 0.000000036 0.000000034 -0.000000089 4 8 -0.000000083 0.000000508 0.000000214 5 7 -0.000000236 -0.000000646 0.000001403 6 7 0.000000036 -0.000000012 -0.000000520 7 7 -0.000000146 0.000000133 0.000001258 8 7 -0.000000142 -0.000000900 0.000002123 9 7 -0.000000149 0.000001637 0.000000032 10 6 0.000000028 -0.000000100 -0.000000006 11 6 0.000000181 -0.000000233 -0.000000677 12 6 0.000000020 -0.000000742 0.000000516 13 6 0.000000025 -0.000000026 0.000000010 14 6 0.000000181 0.000000403 -0.000001174 15 6 0.000000254 -0.000000350 -0.000000740 16 6 0.000000072 -0.000000628 -0.000000109 17 6 -0.000000123 0.000000552 0.000000062 18 6 0.000000077 -0.000000272 -0.000000699 19 6 0.000000102 -0.000000600 -0.000000203 20 6 -0.000000090 0.000000582 0.000000097 21 6 -0.000000370 -0.000000690 0.000001545 22 6 0.000000272 -0.000000965 -0.000000730 23 6 -0.000000001 0.000000005 -0.000000080 24 6 0.000000107 0.000000119 -0.000000460 25 6 -0.000000587 0.000000046 0.000002243 26 6 0.000000206 -0.000000122 -0.000000558 27 6 -0.000000007 0.000000796 -0.000000306 28 6 0.000000059 0.000000308 -0.000000593 29 6 0.000000061 0.000001159 -0.000000022 30 6 0.000000009 0.000000925 -0.000000235 31 6 -0.000000474 0.000001185 0.000000093 32 1 0.000000232 -0.000000658 -0.000000867 33 1 -0.000000002 -0.000000583 0.000000576 34 1 0.000000048 -0.000001131 0.000000381 35 1 0.000000087 0.000000829 -0.000001004 36 1 0.000000161 0.000000508 -0.000001200 37 1 0.000000281 0.000000270 -0.000001677 38 1 -0.000000220 0.000000611 0.000000723 39 1 -0.000000147 0.000000997 0.000000228 40 1 0.000000188 -0.000001052 -0.000000317 41 1 -0.000000155 0.000001051 0.000000189 42 1 -0.000000048 -0.000001473 0.000001366 43 1 0.000000335 -0.000001305 -0.000000824 44 1 -0.000000473 0.000000267 0.000002477 45 1 0.000000203 -0.000000644 -0.000000724 46 1 -0.000000094 0.000000961 -0.000000175 47 1 0.000000044 0.000000041 -0.000000494 48 1 -0.000000229 0.000001643 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000048 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 2.36D-11 DEPred=-2.37D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00324 0.00482 0.00559 Eigenvalues --- 0.00708 0.00957 0.01232 0.01357 0.01461 Eigenvalues --- 0.01746 0.01823 0.01899 0.01998 0.02017 Eigenvalues --- 0.02082 0.02088 0.02111 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02377 Eigenvalues --- 0.02445 0.02526 0.02812 0.02961 0.03795 Eigenvalues --- 0.04752 0.04881 0.05203 0.05525 0.05597 Eigenvalues --- 0.05614 0.05802 0.05918 0.06438 0.07110 Eigenvalues --- 0.07965 0.08147 0.08273 0.09408 0.12406 Eigenvalues --- 0.14349 0.14988 0.15283 0.15977 0.15993 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16016 0.16085 0.16113 0.16274 0.17308 Eigenvalues --- 0.18114 0.18693 0.19763 0.20565 0.21958 Eigenvalues --- 0.22381 0.22669 0.22969 0.23915 0.24048 Eigenvalues --- 0.24197 0.24408 0.24780 0.24948 0.25009 Eigenvalues --- 0.25254 0.25550 0.25768 0.26022 0.26468 Eigenvalues --- 0.26988 0.27556 0.28233 0.29117 0.30758 Eigenvalues --- 0.31585 0.31804 0.32773 0.34235 0.34426 Eigenvalues --- 0.34539 0.34653 0.34700 0.34829 0.35165 Eigenvalues --- 0.35242 0.35436 0.35469 0.35522 0.35549 Eigenvalues --- 0.35632 0.35702 0.35732 0.35952 0.36089 Eigenvalues --- 0.36130 0.40670 0.41005 0.41379 0.41952 Eigenvalues --- 0.42398 0.42662 0.43863 0.44177 0.45313 Eigenvalues --- 0.45606 0.46177 0.46581 0.46870 0.47132 Eigenvalues --- 0.47190 0.47991 0.48842 0.49414 0.50887 Eigenvalues --- 0.51473 0.53071 0.53484 0.54783 0.59338 Eigenvalues --- 0.62319 0.63380 1.25480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.72906421D-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: 0.59125 0.40875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 -0.00000 0.00000 -0.00000 3.34177 R2 3.26043 0.00000 -0.00000 0.00000 -0.00000 3.26043 R3 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 0.00000 -0.00000 2.54652 R5 2.67171 -0.00000 -0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 -0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 -0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 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0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62640 0.00000 0.00000 -0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 -0.00000 0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 -0.00000 -0.00000 2.04244 R39 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 0.00000 2.65815 R41 2.65740 0.00000 0.00000 -0.00000 0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 -0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R50 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D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D121 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.021600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797308 2.573570 2 9 0 -3.572541 -1.098425 1.758829 3 9 0 -7.054927 -1.117119 -1.393177 4 8 0 -0.881716 0.252795 -1.295749 5 7 0 -2.101984 2.062032 0.695741 6 7 0 1.546508 -1.029319 0.246034 7 7 0 -1.784171 2.764214 -0.427570 8 7 0 -3.431848 3.813248 0.716062 9 7 0 8.648446 1.035959 -1.643973 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586229 0.253974 12 6 0 -1.422380 0.808340 0.997004 13 6 0 -3.056919 -0.468012 -0.479525 14 6 0 -0.814775 -2.554197 -0.940804 15 6 0 0.474841 -1.414759 0.869815 16 6 0 -3.985582 -0.889117 0.476963 17 6 0 -3.549153 -0.279324 -1.777021 18 6 0 2.658877 -1.000631 1.069805 19 6 0 -5.327528 -1.114226 0.205049 20 6 0 -4.888529 -0.492197 -2.102423 21 6 0 -3.085891 2.704585 1.356714 22 6 0 2.416885 -1.384972 2.367392 23 6 0 -5.756567 -0.906207 -1.100433 24 6 0 3.952182 -0.572674 0.505850 25 6 0 -2.612488 3.799583 -0.367539 26 6 0 5.139500 -0.612919 1.259018 27 6 0 4.011834 -0.108667 -0.820287 28 6 0 6.346326 -0.200588 0.711982 29 6 0 5.214512 0.305540 -1.377646 30 6 0 6.393541 0.263669 -0.614559 31 6 0 7.637193 0.689622 -1.183056 32 1 0 -1.540539 -2.025551 1.019915 33 1 0 -0.360864 1.019660 1.141207 34 1 0 -1.843043 0.425627 1.926033 35 1 0 -0.159449 -2.148557 -1.712280 36 1 0 -1.805394 -2.721163 -1.370700 37 1 0 -0.415387 -3.517959 -0.613620 38 1 0 -1.053943 1.213278 -1.363786 39 1 0 -2.850315 0.035675 -2.542273 40 1 0 -6.007808 -1.438523 0.982791 41 1 0 -5.257995 -0.342869 -3.110323 42 1 0 -3.505703 2.338465 2.282930 43 1 0 3.105255 -1.444879 3.197200 44 1 0 -2.617589 4.566502 -1.129452 45 1 0 5.127171 -0.974700 2.281520 46 1 0 3.099485 -0.077212 -1.403589 47 1 0 7.255290 -0.237266 1.302352 48 1 0 5.248286 0.662922 -2.401098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155479 3.644335 6.245175 2.954391 0.000000 6 N 2.575824 5.338350 8.756678 3.149156 4.803143 7 N 6.021464 4.785247 6.616496 2.806312 1.362311 8 N 7.242396 5.023116 6.471793 4.819480 2.199025 9 N 9.387920 12.864181 15.852273 9.568625 11.049834 10 C 3.913644 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743365 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922450 4.124628 6.419449 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562377 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855050 6.157968 4.231457 1.348271 22 C 1.725343 6.027079 10.194550 5.194387 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224340 6.605351 25 C 7.163128 5.425277 6.705308 4.054239 2.100062 26 C 4.728746 8.739862 12.489692 6.597829 7.740268 27 C 4.998147 8.071815 11.127371 4.929864 6.662511 28 C 6.106233 10.014285 13.596518 7.515393 8.746065 29 C 6.318846 9.435088 12.351653 6.097006 7.804826 30 C 6.798025 10.334944 13.541570 7.307087 8.782081 31 C 8.226279 11.726463 14.804285 8.530846 10.013240 32 H 2.780665 2.352571 6.087425 3.314696 4.138677 33 H 3.351195 3.896487 7.469900 2.607322 2.077614 34 H 3.479482 2.311246 6.368749 3.366586 2.063611 35 H 4.396223 4.980017 6.979492 2.541979 5.225042 36 H 4.791938 3.943353 5.489177 3.115000 5.218918 37 H 3.806169 4.631445 7.103185 3.860227 5.974558 38 H 5.275988 4.630121 6.437656 0.978171 2.461792 39 H 6.521099 4.506359 4.508671 2.340158 3.892409 40 H 6.955935 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944450 3.477263 6.168615 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242166 6.758037 44 H 8.098142 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716277 12.725061 7.100023 7.999820 46 H 4.927124 7.453837 10.207527 3.996311 6.003236 47 H 6.805362 10.871609 14.588431 8.555768 9.654705 48 H 7.141163 9.910314 12.472109 6.242349 8.097802 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644528 12.618106 0.000000 10 C 3.241954 3.009596 4.532494 10.401298 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571448 2.446578 3.625791 10.413842 1.555442 13 C 4.693937 3.474172 4.460851 11.858897 1.542539 14 C 3.051146 5.430344 7.080864 10.145749 2.570453 15 C 1.298514 4.924445 6.528240 8.895671 2.577157 16 C 5.538683 4.360186 4.740889 12.954650 2.585443 17 C 5.533625 3.768197 4.793576 12.269030 2.560083 18 C 1.384481 6.013058 7.771454 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260786 3.879715 20 C 6.871205 4.800666 5.348144 13.630669 3.857876 21 C 6.052667 2.209458 1.326369 12.226328 3.629876 22 C 2.320389 6.532720 7.997254 7.796429 4.857428 23 C 7.427182 5.450199 5.565719 14.545509 4.347042 24 C 2.462376 6.701629 8.590949 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665142 4.163523 26 C 3.756211 7.885863 9.661976 4.843434 6.866414 27 C 2.839450 6.480845 8.552789 4.846318 5.620757 28 C 4.893072 8.728895 10.569938 3.518427 7.962149 29 C 4.227581 7.478588 9.562802 3.520844 6.912370 30 C 5.089811 8.553518 10.531303 2.596289 7.990030 31 C 6.487951 9.676611 11.657074 1.164055 9.307702 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.939000 2.744145 4.173227 9.430014 2.165857 34 H 4.053186 3.318419 3.932469 11.099044 2.198739 35 H 2.828069 5.331559 7.221396 9.366153 2.847007 36 H 4.087959 5.565906 7.049714 11.111859 2.785796 37 H 3.283499 6.432254 8.038265 10.195728 3.518522 38 H 3.792507 1.953237 4.091460 9.708053 1.947488 39 H 5.314218 3.612971 5.022448 11.577090 2.721304 40 H 7.601180 6.123008 5.855579 15.093996 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728107 42 H 6.404354 3.239096 2.153025 12.839019 4.034267 43 H 3.363297 7.400129 8.748581 7.766498 5.879981 44 H 7.109492 2.106055 2.153214 11.817487 5.001005 45 H 4.119142 8.311756 9.931360 5.643724 7.164713 46 H 2.457540 5.733795 7.892206 5.664618 4.833903 47 H 5.859467 9.680566 11.444008 3.498973 8.943340 48 H 4.855322 7.600374 9.746075 3.503353 7.231542 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928223 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464788 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763839 4.828254 2.447280 4.711335 6.200892 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570848 7.078800 5.361261 3.596315 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719145 8.380026 6.637859 4.749050 27 C 5.236288 5.802942 7.086080 5.412144 4.131906 28 C 7.387364 7.839130 9.482206 7.717029 5.997788 29 C 6.600960 7.066831 8.355931 6.687394 5.520416 30 C 7.570069 7.998902 9.479705 7.746395 6.328626 31 C 8.947102 9.318939 10.779570 9.056314 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650514 43 H 4.968726 5.515192 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384115 6.908388 8.652134 6.941534 4.881674 46 H 4.580851 5.195605 6.237623 4.655218 3.721043 47 H 8.327871 8.745770 10.467569 8.690562 6.895511 48 H 7.060711 7.487725 8.599296 7.017338 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842025 4.575433 5.043268 22 C 6.694115 7.347940 1.374776 8.045182 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272916 5.643122 5.158446 26 C 9.162698 9.209860 2.517859 10.531896 10.577109 27 C 8.139449 7.623188 2.489687 9.449135 9.000413 28 C 10.357491 10.204011 3.790170 11.720519 11.585676 29 C 9.460894 8.792235 3.771919 10.754314 10.160370 30 C 10.499836 10.025135 4.287570 11.830208 11.404832 31 C 11.846392 11.243932 5.719788 13.163005 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799439 4.180260 5.132821 35 H 4.584569 3.871475 4.123189 5.608478 5.025927 36 H 3.394624 3.027932 5.370848 4.179791 3.874201 37 H 4.565795 4.654326 4.315317 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115004 4.422410 5.399646 43 H 7.615020 8.389430 2.218653 8.954000 9.638163 44 H 5.849423 4.976865 7.979398 6.433921 5.629767 45 H 9.290103 9.603848 2.749800 10.659827 10.943766 46 H 7.375218 6.662184 2.676662 8.641624 8.029256 47 H 11.289969 11.234781 4.665171 12.660981 12.614667 48 H 9.795733 8.869737 4.638924 11.036217 10.206788 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119365 8.891588 0.000000 24 C 7.810178 2.546037 9.846380 0.000000 25 C 2.096707 7.723604 5.706736 7.935637 0.000000 26 C 8.869749 3.039275 11.152458 1.406630 9.066928 27 C 7.939234 3.786042 9.804908 1.406236 7.704612 28 C 9.890522 4.425342 12.258171 2.431638 9.870516 29 C 9.062496 4.970901 11.041275 2.431521 8.630793 30 C 9.985171 5.236778 12.215966 2.813365 9.678444 31 C 11.202458 6.645393 13.488748 4.245599 10.742109 32 H 4.987559 4.229330 4.850124 5.704830 6.083280 33 H 3.211104 3.873200 6.152034 4.641290 3.882537 34 H 2.657527 4.649736 5.123373 6.049640 4.151638 35 H 6.444826 4.885108 5.765893 4.930417 6.573135 36 H 6.206223 5.795375 4.356476 6.425506 6.646644 37 H 7.052225 4.632260 5.965437 5.385496 7.644229 38 H 3.708629 5.720073 5.164905 5.634399 3.179709 39 H 4.730822 7.339376 3.378217 7.478977 4.353508 40 H 5.083577 8.537882 2.164787 10.008924 6.386653 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996296 5.200137 8.200780 3.155580 43 H 7.676961 1.079826 9.863656 2.953201 8.538404 44 H 3.141188 8.543646 6.309086 8.499837 1.081065 45 H 9.046922 2.742507 11.397282 2.166847 9.471727 46 H 7.322333 4.049256 8.899933 2.149077 6.980658 47 H 10.751627 5.085441 13.248747 3.414299 10.791558 48 H 9.367393 5.911785 11.191992 3.414225 8.704354 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831956 6.155455 8.101107 7.537439 8.417937 33 H 5.738746 4.923522 6.830786 6.159497 7.019703 34 H 7.090796 6.489016 8.302519 7.793445 8.621030 35 H 6.266232 4.728256 7.210876 5.917265 7.068628 36 H 7.719564 6.400643 8.783018 7.644610 8.758054 37 H 6.542385 5.591625 7.647413 6.848259 7.788595 38 H 6.969422 5.263557 7.814846 6.333854 7.545073 39 H 8.871732 7.076380 9.758288 8.152951 9.445472 40 H 11.181252 10.267075 12.418954 11.599736 12.619130 41 H 11.281488 9.551379 12.218450 10.634660 11.931262 42 H 9.192312 8.493043 10.294520 9.673404 10.521181 43 H 2.930335 4.329844 4.269556 5.333119 5.316152 44 H 9.628273 8.118008 10.318324 8.919597 9.998998 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396781 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878419 1.084480 3.412008 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335469 3.267975 0.000000 34 H 9.980531 2.630748 1.779236 0.000000 35 H 8.314022 3.063891 4.268554 4.764266 0.000000 36 H 10.041470 2.503809 4.731818 4.557648 1.775864 37 H 9.103409 2.482274 4.865427 4.903051 1.774210 38 H 8.708774 4.050780 2.606307 3.473611 3.496212 39 H 10.595421 4.318952 4.553418 4.597001 3.563778 40 H 13.978768 4.505827 6.160822 4.659402 6.478492 41 H 13.079231 5.806011 6.626755 6.133300 5.586609 42 H 11.785410 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723880 5.440616 5.937714 44 H 10.963286 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866898 5.949480 7.118368 6.728798 46 H 4.607327 5.585626 4.433186 5.980620 3.873811 47 H 2.679967 8.980219 7.720857 9.143744 8.229179 48 H 2.681645 8.063458 6.643625 8.310674 6.133717 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227569 4.536045 5.386553 4.713441 43 H 6.827084 5.587032 6.720663 8.402523 9.378249 44 H 7.336752 8.394897 3.707292 4.751696 7.212175 45 H 8.028032 6.750552 7.502111 9.377105 11.220052 46 H 5.572199 4.981678 4.349473 6.058833 9.512663 47 H 9.767853 8.559976 8.846227 10.815678 13.321220 48 H 7.891018 7.263060 6.410694 8.124082 11.940118 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671658 0.000000 44 H 5.915870 4.171001 9.359891 0.000000 45 H 11.718483 9.246814 2.268851 10.115382 0.000000 46 H 8.534107 7.940682 4.799772 7.370493 4.300816 47 H 13.268954 11.108325 4.719277 11.245603 2.455905 48 H 10.578117 10.068758 6.354239 8.872824 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863850152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2864 240. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2431 667. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000348 -0.000001190 -0.000000905 2 9 0.000000192 -0.000001206 -0.000000298 3 9 -0.000000016 0.000000026 -0.000000104 4 8 -0.000000122 0.000000593 0.000000234 5 7 -0.000000145 -0.000000448 0.000001086 6 7 0.000000117 0.000000012 -0.000000594 7 7 -0.000000365 -0.000000017 0.000001675 8 7 -0.000000449 -0.000000550 0.000002178 9 7 -0.000000201 0.000001620 0.000000054 10 6 -0.000000047 -0.000000051 0.000000063 11 6 0.000000158 -0.000000228 -0.000000723 12 6 -0.000000069 -0.000000565 0.000000523 13 6 -0.000000007 -0.000000063 -0.000000019 14 6 0.000000168 0.000000397 -0.000001178 15 6 0.000000123 -0.000000411 -0.000000639 16 6 0.000000144 -0.000000603 -0.000000193 17 6 -0.000000056 0.000000549 0.000000159 18 6 0.000000193 -0.000000293 -0.000000533 19 6 0.000000097 -0.000000604 -0.000000196 20 6 -0.000000081 0.000000586 0.000000080 21 6 -0.000000056 -0.000001156 0.000001589 22 6 0.000000247 -0.000000954 -0.000000791 23 6 0.000000042 0.000000004 -0.000000044 24 6 0.000000061 0.000000114 -0.000000474 25 6 -0.000000240 -0.000000157 0.000001979 26 6 0.000000106 -0.000000161 -0.000000539 27 6 -0.000000063 0.000000773 -0.000000230 28 6 0.000000047 0.000000218 -0.000000387 29 6 -0.000000150 0.000001174 -0.000000129 30 6 -0.000000056 0.000000907 -0.000000207 31 6 -0.000000093 0.000001314 -0.000000080 32 1 0.000000252 -0.000000664 -0.000000871 33 1 -0.000000054 -0.000000612 0.000000576 34 1 0.000000078 -0.000001131 0.000000361 35 1 0.000000091 0.000000827 -0.000001009 36 1 0.000000174 0.000000511 -0.000001194 37 1 0.000000288 0.000000260 -0.000001678 38 1 -0.000000186 0.000000555 0.000000695 39 1 -0.000000170 0.000000989 0.000000236 40 1 0.000000184 -0.000001053 -0.000000313 41 1 -0.000000160 0.000001049 0.000000181 42 1 -0.000000118 -0.000001455 0.000001438 43 1 0.000000297 -0.000001295 -0.000000878 44 1 -0.000000519 0.000000354 0.000002452 45 1 0.000000219 -0.000000673 -0.000000753 46 1 -0.000000087 0.000000999 -0.000000171 47 1 0.000000101 0.000000010 -0.000000495 48 1 -0.000000214 0.000001697 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000696 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 0.000000027 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -5.14D-11 DEPred=-9.02D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00307 0.00478 0.00597 Eigenvalues --- 0.00690 0.00959 0.01236 0.01357 0.01460 Eigenvalues --- 0.01747 0.01830 0.01900 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02111 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02382 Eigenvalues --- 0.02445 0.02524 0.02822 0.02980 0.03795 Eigenvalues --- 0.04745 0.04886 0.05200 0.05524 0.05595 Eigenvalues --- 0.05614 0.05814 0.05952 0.06434 0.07119 Eigenvalues --- 0.07979 0.08141 0.08277 0.09418 0.12425 Eigenvalues --- 0.14353 0.15094 0.15276 0.15983 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16017 0.16087 0.16116 0.16286 0.17308 Eigenvalues --- 0.18092 0.18725 0.19906 0.20713 0.21957 Eigenvalues --- 0.22381 0.22684 0.22979 0.23935 0.24045 Eigenvalues --- 0.24202 0.24398 0.24795 0.24972 0.25009 Eigenvalues --- 0.25248 0.25582 0.25768 0.26033 0.26458 Eigenvalues --- 0.26972 0.27550 0.28256 0.29135 0.30763 Eigenvalues --- 0.31572 0.31813 0.32972 0.34249 0.34428 Eigenvalues --- 0.34537 0.34655 0.34699 0.34837 0.35167 Eigenvalues --- 0.35243 0.35436 0.35476 0.35524 0.35549 Eigenvalues --- 0.35631 0.35694 0.35729 0.35956 0.36120 Eigenvalues --- 0.36142 0.40755 0.40986 0.41405 0.41951 Eigenvalues --- 0.42348 0.42661 0.43874 0.44232 0.45324 Eigenvalues --- 0.45594 0.46160 0.46560 0.46883 0.47152 Eigenvalues --- 0.47202 0.47979 0.48939 0.49328 0.50684 Eigenvalues --- 0.51475 0.53037 0.53498 0.54785 0.59424 Eigenvalues --- 0.62229 0.63458 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.05341604D-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: 0.57789 0.42211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 -0.00000 -0.00000 0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 -0.00000 0.00000 -0.00000 2.57440 R8 2.75431 -0.00000 -0.00000 0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 -0.00000 0.00000 2.45384 R11 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 -0.00000 0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 -0.00000 0.00000 2.50647 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 -0.00000 0.00000 0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 -0.00000 -0.00000 0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 -0.00000 0.00000 2.85741 R21 2.06647 -0.00000 -0.00000 0.00000 0.00000 2.06647 R22 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R23 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R24 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 -0.00000 -0.00000 -0.00000 -0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R28 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R32 2.59795 -0.00000 -0.00000 0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04244 0.00000 0.00000 -0.00000 0.00000 2.04244 R39 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R40 2.65815 0.00000 -0.00000 0.00000 -0.00000 2.65815 R41 2.65740 0.00000 -0.00000 0.00000 0.00000 2.65740 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 0.00000 2.62236 R44 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 0.00000 2.62437 R46 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 0.00000 0.00000 -0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 0.00000 0.00000 0.00000 0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A5 2.27689 0.00000 -0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 -0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 0.00000 0.00000 -0.00000 0.00000 1.79178 A8 1.79214 -0.00000 -0.00000 0.00000 -0.00000 1.79214 A9 1.87032 -0.00000 -0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 -0.00000 0.00000 0.00000 1.93141 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 0.00000 1.92894 A15 1.94347 -0.00000 -0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 -0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 -0.00000 -0.00000 0.00000 -0.00000 1.91753 A19 1.89847 0.00000 -0.00000 0.00000 -0.00000 1.89847 A20 1.87013 -0.00000 -0.00000 -0.00000 -0.00000 1.87013 A21 1.95480 -0.00000 -0.00000 0.00000 -0.00000 1.95480 A22 1.89033 0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 0.00000 0.00000 -0.00000 0.00000 1.87385 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 -0.00000 -0.00000 -0.00000 -0.00000 1.90794 A27 2.14713 -0.00000 -0.00000 -0.00000 -0.00000 2.14713 A28 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A29 2.02745 0.00000 -0.00000 0.00000 0.00000 2.02745 A30 1.92473 0.00000 -0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 -0.00000 0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 -0.00000 -0.00000 -0.00000 -0.00000 1.89661 A35 1.89041 0.00000 -0.00000 0.00000 0.00000 1.89041 A36 1.97863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.627922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797306 2.573572 2 9 0 -3.572541 -1.098424 1.758830 3 9 0 -7.054927 -1.117120 -1.393177 4 8 0 -0.881716 0.252794 -1.295749 5 7 0 -2.101985 2.062033 0.695739 6 7 0 1.546508 -1.029319 0.246035 7 7 0 -1.784171 2.764214 -0.427572 8 7 0 -3.431849 3.813249 0.716059 9 7 0 8.648446 1.035959 -1.643973 10 6 0 -1.568322 -0.225331 -0.156090 11 6 0 -0.895455 -1.586229 0.253975 12 6 0 -1.422380 0.808341 0.997003 13 6 0 -3.056919 -0.468012 -0.479524 14 6 0 -0.814775 -2.554198 -0.940802 15 6 0 0.474841 -1.414758 0.869816 16 6 0 -3.985582 -0.889116 0.476963 17 6 0 -3.549153 -0.279326 -1.777021 18 6 0 2.658877 -1.000630 1.069806 19 6 0 -5.327528 -1.114227 0.205049 20 6 0 -4.888529 -0.492200 -2.102423 21 6 0 -3.085892 2.704586 1.356712 22 6 0 2.416885 -1.384970 2.367393 23 6 0 -5.756567 -0.906209 -1.100433 24 6 0 3.952182 -0.572674 0.505850 25 6 0 -2.612488 3.799583 -0.367542 26 6 0 5.139502 -0.612929 1.259015 27 6 0 4.011832 -0.108658 -0.820283 28 6 0 6.346328 -0.200598 0.711979 29 6 0 5.214510 0.305550 -1.377643 30 6 0 6.393541 0.263669 -0.614559 31 6 0 7.637193 0.689622 -1.183056 32 1 0 -1.540538 -2.025551 1.019916 33 1 0 -0.360865 1.019661 1.141207 34 1 0 -1.843043 0.425629 1.926033 35 1 0 -0.159449 -2.148558 -1.712278 36 1 0 -1.805394 -2.721164 -1.370698 37 1 0 -0.415386 -3.517960 -0.613618 38 1 0 -1.053943 1.213277 -1.363786 39 1 0 -2.850314 0.035673 -2.542273 40 1 0 -6.007808 -1.438523 0.982792 41 1 0 -5.257994 -0.342872 -3.110323 42 1 0 -3.505704 2.338467 2.282928 43 1 0 3.105255 -1.444875 3.197202 44 1 0 -2.617589 4.566501 -1.129456 45 1 0 5.127174 -0.974718 2.281514 46 1 0 3.099482 -0.077196 -1.403583 47 1 0 7.255293 -0.237283 1.302346 48 1 0 5.248283 0.662939 -2.401092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674507 4.289147 6.324135 0.000000 5 N 5.155478 3.644336 6.245176 2.954391 0.000000 6 N 2.575824 5.338350 8.756678 3.149156 4.803144 7 N 6.021463 4.785247 6.616496 2.806311 1.362311 8 N 7.242395 5.023116 6.471793 4.819480 2.199025 9 N 9.387920 12.864181 15.852273 9.568625 11.049834 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393143 2.404962 3.867904 12 C 3.743365 2.973100 6.414510 2.420261 1.457520 13 C 5.060989 2.381914 4.152128 2.432549 2.948605 14 C 3.922451 4.124629 6.419449 2.830136 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507860 17 C 6.304871 3.629560 3.624870 2.762244 3.700108 18 C 2.554118 6.270158 10.021868 4.438775 5.673238 19 C 6.562377 2.344027 2.353347 4.887370 4.553408 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041080 3.855050 6.157968 4.231457 1.348271 22 C 1.725343 6.027079 10.194550 5.194387 5.924225 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646425 11.182985 5.224340 6.605352 25 C 7.163127 5.425277 6.705308 4.054239 2.100062 26 C 4.728746 8.739864 12.489693 6.597831 7.740273 27 C 4.998147 8.071814 11.127370 4.929861 6.662506 28 C 6.106233 10.014287 13.596518 7.515395 8.746070 29 C 6.318846 9.435087 12.351652 6.097005 7.804822 30 C 6.798025 10.334944 13.541570 7.307086 8.782082 31 C 8.226278 11.726463 14.804285 8.530846 10.013240 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351194 3.896487 7.469900 2.607322 2.077614 34 H 3.479482 2.311245 6.368749 3.366586 2.063611 35 H 4.396223 4.980017 6.979492 2.541979 5.225042 36 H 4.791938 3.943353 5.489176 3.115000 5.218918 37 H 3.806170 4.631445 7.103185 3.860227 5.974558 38 H 5.275987 4.630121 6.437656 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340158 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252784 41 H 8.400559 5.207711 2.603271 4.774862 5.498188 42 H 5.944450 3.477263 6.168615 4.903292 2.136823 43 H 2.457689 6.839729 11.153846 6.242165 6.758037 44 H 8.098142 6.430046 7.215474 4.652846 3.141583 45 H 4.459172 8.716280 12.725062 7.100025 7.999830 46 H 4.927123 7.453835 10.207525 3.996306 6.003225 47 H 6.805362 10.871611 14.588432 8.555770 9.654713 48 H 7.141163 9.910312 12.472108 6.242346 8.097793 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633808 10.644528 12.618106 0.000000 10 C 3.241954 3.009596 4.532494 10.401298 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571449 2.446578 3.625791 10.413842 1.555442 13 C 4.693937 3.474172 4.460851 11.858897 1.542539 14 C 3.051146 5.430344 7.080864 10.145749 2.570453 15 C 1.298514 4.924445 6.528241 8.895671 2.577157 16 C 5.538683 4.360186 4.740889 12.954650 2.585443 17 C 5.533625 3.768197 4.793576 12.269030 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291303 5.304219 14.260786 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052668 2.209458 1.326369 12.226328 3.629876 22 C 2.320389 6.532720 7.997254 7.796429 4.857428 23 C 7.427182 5.450199 5.565719 14.545509 4.347042 24 C 2.462376 6.701630 8.590950 5.409652 5.570886 25 C 6.402501 1.327292 1.358576 11.665141 4.163523 26 C 3.756211 7.885868 9.661983 4.843434 6.866416 27 C 2.839450 6.480839 8.552783 4.846318 5.620755 28 C 4.893072 8.728900 10.569944 3.518427 7.962150 29 C 4.227581 7.478583 9.562796 3.520844 6.912369 30 C 5.089811 8.553518 10.531304 2.596289 7.990031 31 C 6.487951 9.676610 11.657074 1.164055 9.307702 32 H 3.334850 5.009633 6.144995 10.967431 2.150477 33 H 2.939001 2.744145 4.173227 9.430014 2.165857 34 H 4.053187 3.318419 3.932469 11.099044 2.198739 35 H 2.828069 5.331559 7.221396 9.366153 2.847007 36 H 4.087959 5.565906 7.049714 11.111859 2.785796 37 H 3.283498 6.432253 8.038265 10.195728 3.518522 38 H 3.792507 1.953237 4.091460 9.708053 1.947488 39 H 5.314218 3.612970 5.022448 11.577089 2.721304 40 H 7.601180 6.123008 5.855579 15.093996 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728106 42 H 6.404355 3.239096 2.153025 12.839019 4.034267 43 H 3.363297 7.400128 8.748581 7.766497 5.879981 44 H 7.109493 2.106055 2.153214 11.817487 5.001005 45 H 4.119141 8.311765 9.931372 5.643724 7.164716 46 H 2.457541 5.733783 7.892194 5.664618 4.833899 47 H 5.859466 9.680574 11.444018 3.498973 8.943342 48 H 4.855322 7.600364 9.746064 3.503353 7.231539 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897484 2.497953 0.000000 16 C 3.175623 3.117981 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464789 5.945959 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873544 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237651 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555223 24 C 4.958862 5.570849 7.078801 5.361260 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719149 8.380027 6.637856 4.749050 27 C 5.236288 5.802938 7.086078 5.412146 4.131906 28 C 7.387364 7.839134 9.482207 7.717027 5.997788 29 C 6.600960 7.066828 8.355930 6.687396 5.520416 30 C 7.570068 7.998902 9.479705 7.746395 6.328626 31 C 8.947102 9.318939 10.779570 9.056314 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204575 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166154 5.106343 3.433366 5.649118 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515191 7.241890 5.806918 3.512365 44 H 6.537256 4.480415 5.095267 7.347794 7.023936 45 H 6.384114 6.908396 8.652137 6.941529 4.881673 46 H 4.580851 5.195597 6.237620 4.655224 3.721043 47 H 8.327871 8.745775 10.467570 8.690559 6.895511 48 H 7.060711 7.487719 8.599294 7.017342 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807637 4.351853 6.842026 4.575433 5.043268 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846501 1.474391 9.300364 9.217794 25 C 4.958072 4.416047 7.272916 5.643122 5.158446 26 C 9.162699 9.209861 2.517859 10.531897 10.577110 27 C 8.139448 7.623187 2.489687 9.449134 9.000412 28 C 10.357493 10.204012 3.790169 11.720520 11.585676 29 C 9.460893 8.792234 3.771919 10.754313 10.160370 30 C 10.499836 10.025135 4.287570 11.830208 11.404832 31 C 11.846392 11.243932 5.719788 13.163005 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633939 5.486129 5.771187 34 H 2.901522 4.137678 4.799440 4.180260 5.132821 35 H 4.584569 3.871475 4.123189 5.608478 5.025927 36 H 3.394624 3.027932 5.370848 4.179791 3.874200 37 H 4.565795 4.654326 4.315316 5.529673 5.601854 38 H 4.050052 2.936783 4.960725 5.112929 4.261253 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729488 4.830932 7.115004 4.422410 5.399646 43 H 7.615020 8.389430 2.218653 8.954000 9.638163 44 H 5.849423 4.976865 7.979399 6.433921 5.629767 45 H 9.290106 9.603850 2.749800 10.659829 10.943767 46 H 7.375216 6.662181 2.676662 8.641622 8.029254 47 H 11.289970 11.234782 4.665171 12.660983 12.614668 48 H 9.795731 8.869735 4.638924 11.036216 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930116 0.000000 23 C 5.119365 8.891588 0.000000 24 C 7.810178 2.546037 9.846380 0.000000 25 C 2.096707 7.723604 5.706736 7.935638 0.000000 26 C 8.869756 3.039275 11.152459 1.406630 9.066935 27 C 7.939228 3.786041 9.804907 1.406236 7.704606 28 C 9.890528 4.425342 12.258172 2.431638 9.870522 29 C 9.062491 4.970901 11.041274 2.431521 8.630787 30 C 9.985171 5.236778 12.215966 2.813365 9.678444 31 C 11.202458 6.645393 13.488748 4.245599 10.742109 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873200 6.152034 4.641291 3.882537 34 H 2.657527 4.649737 5.123373 6.049641 4.151638 35 H 6.444826 4.885108 5.765893 4.930416 6.573135 36 H 6.206223 5.795375 4.356475 6.425505 6.646643 37 H 7.052225 4.632260 5.965437 5.385496 7.644229 38 H 3.708629 5.720073 5.164905 5.634399 3.179708 39 H 4.730822 7.339375 3.378217 7.478977 4.353508 40 H 5.083577 8.537882 2.164787 10.008924 6.386654 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996297 5.200137 8.200781 3.155580 43 H 7.676961 1.079826 9.863656 2.953200 8.538403 44 H 3.141188 8.543646 6.309086 8.499838 1.081065 45 H 9.046933 2.742508 11.397284 2.166847 9.471738 46 H 7.322322 4.049256 8.899931 2.149077 6.980645 47 H 10.751636 5.085441 13.248748 3.414299 10.791567 48 H 9.367384 5.911784 11.191991 3.414225 8.704343 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831955 6.155456 8.101107 7.537440 8.417937 33 H 5.738751 4.923518 6.830790 6.159494 7.019704 34 H 7.090801 6.489012 8.302522 7.793443 8.621030 35 H 6.266229 4.728259 7.210873 5.917268 7.068628 36 H 7.719561 6.400646 8.783015 7.644612 8.758054 37 H 6.542381 5.591629 7.647409 6.848262 7.788595 38 H 6.969425 5.263553 7.814848 6.333851 7.545073 39 H 8.871733 7.076379 9.758289 8.152950 9.445472 40 H 11.181253 10.267074 12.418955 11.599735 12.619130 41 H 11.281489 9.551378 12.218450 10.634659 11.931262 42 H 9.192318 8.493038 10.294525 9.673399 10.521182 43 H 2.930335 4.329844 4.269556 5.333118 5.316152 44 H 9.628279 8.118001 10.318329 8.919590 9.998998 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412008 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335470 3.267975 0.000000 34 H 9.980532 2.630748 1.779236 0.000000 35 H 8.314022 3.063891 4.268555 4.764266 0.000000 36 H 10.041470 2.503809 4.731818 4.557648 1.775864 37 H 9.103408 2.482274 4.865428 4.903052 1.774210 38 H 8.708774 4.050780 2.606307 3.473612 3.496212 39 H 10.595421 4.318952 4.553418 4.597001 3.563778 40 H 13.978768 4.505827 6.160822 4.659402 6.478492 41 H 13.079230 5.806011 6.626755 6.133300 5.586609 42 H 11.785410 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723879 5.440616 5.937714 44 H 10.963286 7.016764 4.777948 5.204109 7.174549 45 H 4.590585 6.866897 5.949489 7.118375 6.728793 46 H 4.607327 5.585627 4.433176 5.980613 3.873817 47 H 2.679967 8.980219 7.720864 9.143750 8.229175 48 H 2.681645 8.063459 6.643618 8.310669 6.133721 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172475 4.719840 2.450006 0.000000 40 H 4.984412 6.176387 6.089272 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386553 4.713441 43 H 6.827085 5.587033 6.720663 8.402523 9.378249 44 H 7.336752 8.394897 3.707292 4.751696 7.212176 45 H 8.028027 6.750544 7.502116 9.377107 11.220054 46 H 5.572204 4.981687 4.349465 6.058831 9.512661 47 H 9.767849 8.559970 8.846231 10.815679 13.321221 48 H 7.891021 7.263066 6.410689 8.124080 11.940116 41 42 43 44 45 41 H 0.000000 42 H 6.272739 0.000000 43 H 10.532958 7.671658 0.000000 44 H 5.915870 4.171001 9.359891 0.000000 45 H 11.718483 9.246825 2.268852 10.115393 0.000000 46 H 8.534105 7.940672 4.799771 7.370480 4.300816 47 H 13.268955 11.108334 4.719278 11.245613 2.455906 48 H 10.578115 10.068749 6.354238 8.872812 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863976673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3056 2012. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 1269. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 2 cycles NFock= 2 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 0.000000416 -0.000001165 -0.000000974 2 9 0.000000189 -0.000001208 -0.000000313 3 9 -0.000000048 0.000000019 -0.000000111 4 8 -0.000000152 0.000000663 0.000000244 5 7 -0.000000062 -0.000000267 0.000000783 6 7 0.000000140 0.000000061 -0.000000693 7 7 -0.000000564 -0.000000152 0.000002041 8 7 -0.000000694 -0.000000261 0.000002229 9 7 -0.000000119 0.000001648 0.000000017 10 6 -0.000000079 -0.000000019 0.000000100 11 6 0.000000137 -0.000000205 -0.000000726 12 6 -0.000000127 -0.000000416 0.000000560 13 6 -0.000000047 -0.000000092 -0.000000065 14 6 0.000000161 0.000000375 -0.000001185 15 6 0.000000001 -0.000000473 -0.000000528 16 6 0.000000196 -0.000000581 -0.000000246 17 6 -0.000000000 0.000000541 0.000000246 18 6 0.000000268 -0.000000323 -0.000000361 19 6 0.000000117 -0.000000611 -0.000000163 20 6 -0.000000066 0.000000593 0.000000066 21 6 0.000000199 -0.000001568 0.000001650 22 6 0.000000203 -0.000000962 -0.000000812 23 6 0.000000050 0.000000010 -0.000000047 24 6 0.000000051 0.000000119 -0.000000509 25 6 0.000000047 -0.000000301 0.000001746 26 6 0.000000176 -0.000000132 -0.000000540 27 6 0.000000007 0.000000793 -0.000000290 28 6 0.000000070 0.000000297 -0.000000559 29 6 0.000000012 0.000001156 -0.000000039 30 6 0.000000021 0.000000931 -0.000000246 31 6 -0.000000464 0.000001187 0.000000089 32 1 0.000000267 -0.000000657 -0.000000881 33 1 -0.000000106 -0.000000642 0.000000574 34 1 0.000000104 -0.000001133 0.000000331 35 1 0.000000096 0.000000831 -0.000001016 36 1 0.000000182 0.000000513 -0.000001192 37 1 0.000000289 0.000000256 -0.000001677 38 1 -0.000000163 0.000000499 0.000000690 39 1 -0.000000192 0.000000982 0.000000243 40 1 0.000000175 -0.000001056 -0.000000313 41 1 -0.000000169 0.000001051 0.000000176 42 1 -0.000000169 -0.000001430 0.000001481 43 1 0.000000279 -0.000001295 -0.000000912 44 1 -0.000000558 0.000000415 0.000002444 45 1 0.000000206 -0.000000652 -0.000000737 46 1 -0.000000095 0.000000975 -0.000000180 47 1 0.000000046 0.000000028 -0.000000497 48 1 -0.000000231 0.000001656 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000706 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 0.000000065 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 2.68D-11 DEPred=-2.63D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00323 0.00482 0.00572 Eigenvalues --- 0.00708 0.00957 0.01228 0.01356 0.01461 Eigenvalues --- 0.01746 0.01827 0.01899 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02111 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02377 Eigenvalues --- 0.02445 0.02526 0.02815 0.02962 0.03795 Eigenvalues --- 0.04741 0.04886 0.05202 0.05524 0.05594 Eigenvalues --- 0.05614 0.05810 0.05934 0.06438 0.07116 Eigenvalues --- 0.07952 0.08145 0.08262 0.09409 0.12413 Eigenvalues --- 0.14321 0.15098 0.15269 0.15980 0.15998 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16045 0.16080 0.16118 0.16314 0.17301 Eigenvalues --- 0.18099 0.18706 0.19857 0.20553 0.21953 Eigenvalues --- 0.22374 0.22668 0.22956 0.23920 0.24024 Eigenvalues --- 0.24188 0.24399 0.24794 0.24987 0.25015 Eigenvalues --- 0.25264 0.25561 0.25769 0.26029 0.26477 Eigenvalues --- 0.26998 0.27557 0.28248 0.29140 0.30758 Eigenvalues --- 0.31561 0.31814 0.32811 0.34124 0.34427 Eigenvalues --- 0.34538 0.34659 0.34704 0.34828 0.35166 Eigenvalues --- 0.35245 0.35435 0.35463 0.35523 0.35544 Eigenvalues --- 0.35632 0.35696 0.35731 0.35956 0.36112 Eigenvalues --- 0.36130 0.40641 0.40964 0.41359 0.41943 Eigenvalues --- 0.42397 0.42652 0.43857 0.44260 0.45401 Eigenvalues --- 0.45601 0.46168 0.46582 0.46912 0.47135 Eigenvalues --- 0.47272 0.48063 0.49132 0.49389 0.50512 Eigenvalues --- 0.51475 0.53098 0.53537 0.54802 0.59479 Eigenvalues --- 0.62065 0.63420 1.25423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.58606141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02084210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 -0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 -0.00000 0.00000 -0.00000 -0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 -0.00000 -0.00000 2.67171 R6 1.84847 -0.00000 0.00000 -0.00000 -0.00000 1.84847 R7 2.57440 -0.00000 0.00000 -0.00000 -0.00000 2.57439 R8 2.75431 -0.00000 0.00000 -0.00000 -0.00000 2.75431 R9 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R10 2.45384 0.00000 0.00000 0.00000 0.00000 2.45384 R11 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R12 2.50822 -0.00000 0.00000 -0.00000 -0.00000 2.50822 R13 2.50647 0.00000 0.00000 0.00000 0.00000 2.50648 R14 2.56734 0.00000 0.00000 0.00000 0.00000 2.56734 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.97171 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.048070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754272 -1.797313 2.573564 2 9 0 -3.572540 -1.098432 1.758825 3 9 0 -7.054927 -1.117115 -1.393179 4 8 0 -0.881717 0.252801 -1.295748 5 7 0 -2.101985 2.062031 0.695749 6 7 0 1.546508 -1.029319 0.246031 7 7 0 -1.784173 2.764216 -0.427559 8 7 0 -3.431849 3.813247 0.716078 9 7 0 8.648448 1.035949 -1.643975 10 6 0 -1.568323 -0.225329 -0.156090 11 6 0 -0.895455 -1.586229 0.253969 12 6 0 -1.422381 0.808338 0.997008 13 6 0 -3.056920 -0.468010 -0.479526 14 6 0 -0.814774 -2.554192 -0.940813 15 6 0 0.474841 -1.414761 0.869811 16 6 0 -3.985582 -0.889119 0.476960 17 6 0 -3.549154 -0.279317 -1.777021 18 6 0 2.658877 -1.000632 1.069803 19 6 0 -5.327527 -1.114229 0.205046 20 6 0 -4.888530 -0.492190 -2.102423 21 6 0 -3.085891 2.704581 1.356726 22 6 0 2.416884 -1.384976 2.367388 23 6 0 -5.756567 -0.906204 -1.100435 24 6 0 3.952182 -0.572674 0.505849 25 6 0 -2.612490 3.799585 -0.367524 26 6 0 5.139493 -0.612881 1.259031 27 6 0 4.011842 -0.108706 -0.820301 28 6 0 6.346319 -0.200553 0.711994 29 6 0 5.214521 0.305499 -1.377661 30 6 0 6.393543 0.263664 -0.614561 31 6 0 7.637195 0.689614 -1.183058 32 1 0 -1.540538 -2.025554 1.019907 33 1 0 -0.360865 1.019657 1.141212 34 1 0 -1.843043 0.425621 1.926035 35 1 0 -0.159448 -2.148549 -1.712288 36 1 0 -1.805393 -2.721157 -1.370709 37 1 0 -0.415386 -3.517955 -0.613633 38 1 0 -1.053945 1.213284 -1.363781 39 1 0 -2.850316 0.035686 -2.542271 40 1 0 -6.007807 -1.438529 0.982787 41 1 0 -5.257996 -0.342857 -3.110322 42 1 0 -3.505701 2.338458 2.282941 43 1 0 3.105253 -1.444888 3.197197 44 1 0 -2.617592 4.566506 -1.129435 45 1 0 5.127158 -0.974628 2.281544 46 1 0 3.099499 -0.077278 -1.403614 47 1 0 7.255278 -0.237200 1.302374 48 1 0 5.248301 0.662851 -2.401123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457974 0.000000 3 F 8.785290 4.697074 0.000000 4 O 4.674506 4.289146 6.324135 0.000000 5 N 5.155476 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338350 8.756678 3.149157 4.803144 7 N 6.021461 4.785247 6.616495 2.806311 1.362311 8 N 7.242393 5.023117 6.471795 4.819480 2.199025 9 N 9.387920 12.864182 15.852274 9.568628 11.049840 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109554 6.393142 2.404962 3.867904 12 C 3.743363 2.973100 6.414510 2.420261 1.457520 13 C 5.060987 2.381913 4.152128 2.432549 2.948605 14 C 3.922451 4.124628 6.419450 2.830136 5.064065 15 C 1.768391 4.155923 7.868108 3.051337 4.331097 16 C 5.261823 1.362936 3.601428 3.752393 3.507861 17 C 6.304870 3.629560 3.624871 2.762244 3.700108 18 C 2.554118 6.270157 10.021868 4.438775 5.673237 19 C 6.562376 2.344027 2.353347 4.887370 4.553409 20 C 7.443751 4.124149 2.363649 4.154550 4.703046 21 C 6.041077 3.855052 6.157970 4.231457 1.348271 22 C 1.725343 6.027076 10.194549 5.194386 5.924222 23 C 7.528836 3.603095 1.347561 5.014540 5.039113 24 C 4.000227 7.646425 11.182986 5.224341 6.605352 25 C 7.163125 5.425277 6.705308 4.054238 2.100062 26 C 4.728747 8.739856 12.489690 6.597824 7.740249 27 C 4.998148 8.071822 11.127375 4.929874 6.662536 28 C 6.106233 10.014280 13.596516 7.515389 8.746050 29 C 6.318846 9.435094 12.351657 6.097016 7.804850 30 C 6.798025 10.334944 13.541571 7.307089 8.782086 31 C 8.226278 11.726464 14.804286 8.530848 10.013245 32 H 2.780665 2.352570 6.087424 3.314696 4.138677 33 H 3.351192 3.896486 7.469900 2.607322 2.077614 34 H 3.479480 2.311246 6.368748 3.366586 2.063611 35 H 4.396223 4.980016 6.979492 2.541979 5.225042 36 H 4.791938 3.943353 5.489177 3.115000 5.218918 37 H 3.806170 4.631444 7.103185 3.860227 5.974558 38 H 5.275987 4.630121 6.437656 0.978171 2.461793 39 H 6.521098 4.506358 4.508671 2.340159 3.892409 40 H 6.955934 2.578454 2.616292 5.859105 5.252785 41 H 8.400558 5.207711 2.603271 4.774862 5.498188 42 H 5.944446 3.477266 6.168618 4.903292 2.136823 43 H 2.457688 6.839727 11.153845 6.242166 6.758036 44 H 8.098140 6.430047 7.215474 4.652845 3.141583 45 H 4.459172 8.716266 12.725058 7.100012 7.999784 46 H 4.927124 7.453850 10.207533 3.996332 6.003282 47 H 6.805362 10.871601 14.588428 8.555760 9.654679 48 H 7.141163 9.910324 12.472115 6.242364 8.097840 6 7 8 9 10 6 N 0.000000 7 N 5.092943 0.000000 8 N 6.960993 2.263451 0.000000 9 N 7.633807 10.644537 12.618115 0.000000 10 C 3.241955 3.009595 4.532494 10.401300 0.000000 11 C 2.504674 4.492290 5.983409 10.077901 1.572561 12 C 3.571449 2.446578 3.625791 10.413847 1.555442 13 C 4.693937 3.474172 4.460852 11.858899 1.542539 14 C 3.051146 5.430343 7.080865 10.145745 2.570453 15 C 1.298514 4.924445 6.528240 8.895671 2.577157 16 C 5.538683 4.360185 4.740891 12.954651 2.585443 17 C 5.533626 3.768195 4.793577 12.269031 2.560083 18 C 1.384481 6.013057 7.771453 6.883838 4.469130 19 C 6.874682 5.291303 5.304222 14.260787 3.879714 20 C 6.871205 4.800665 5.348145 13.630670 3.857876 21 C 6.052667 2.209457 1.326370 12.226335 3.629876 22 C 2.320389 6.532718 7.997251 7.796430 4.857427 23 C 7.427182 5.450198 5.565721 14.545511 4.347042 24 C 2.462376 6.701630 8.590949 5.409652 5.570887 25 C 6.402502 1.327292 1.358576 11.665151 4.163522 26 C 3.756213 7.885843 9.661952 4.843434 6.866408 27 C 2.839448 6.480873 8.552819 4.846317 5.620767 28 C 4.893073 8.728879 10.569919 3.518427 7.962144 29 C 4.227580 7.478615 9.562831 3.520844 6.912379 30 C 5.089810 8.553523 10.531309 2.596289 7.990032 31 C 6.487950 9.676618 11.657081 1.164055 9.307704 32 H 3.334850 5.009632 6.144995 10.967430 2.150477 33 H 2.939000 2.744145 4.173227 9.430019 2.165857 34 H 4.053187 3.318418 3.932468 11.099048 2.198739 35 H 2.828069 5.331558 7.221397 9.366149 2.847008 36 H 4.087959 5.565905 7.049715 11.111855 2.785796 37 H 3.283498 6.432253 8.038265 10.195722 3.518522 38 H 3.792508 1.953237 4.091461 9.708058 1.947488 39 H 5.314219 3.612969 5.022448 11.577092 2.721304 40 H 7.601180 6.123008 5.855582 15.093997 4.741088 41 H 7.618242 5.377599 5.937117 14.051351 4.728106 42 H 6.404354 3.239096 2.153025 12.839025 4.034267 43 H 3.363297 7.400128 8.748579 7.766499 5.879980 44 H 7.109493 2.106055 2.153215 11.817498 5.001005 45 H 4.119145 8.311720 9.931315 5.643723 7.164703 46 H 2.457537 5.733848 7.892261 5.664618 4.833921 47 H 5.859468 9.680539 11.443974 3.498973 8.943332 48 H 4.855320 7.600419 9.746124 3.503353 7.231555 11 12 13 14 15 11 C 0.000000 12 C 2.561973 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097121 0.000000 15 C 1.512075 2.925371 3.897483 2.497953 0.000000 16 C 3.175622 3.117982 1.398075 3.851827 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464788 5.945959 4.303763 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711335 6.200892 21 C 4.942179 2.548019 3.665787 6.171819 5.466706 22 C 3.934289 4.629095 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211781 6.555222 24 C 4.958862 5.570849 7.078801 5.361261 3.596315 25 C 5.686955 3.496551 4.292135 6.628041 6.184821 26 C 6.195010 6.719130 8.380021 6.637869 4.749051 27 C 5.236286 5.802961 7.086087 5.412130 4.131905 28 C 7.387366 7.839120 9.482202 7.717037 5.997789 29 C 6.600958 7.066849 8.355937 6.687381 5.520416 30 C 7.570068 7.998905 9.479706 7.746392 6.328626 31 C 8.947101 9.318943 10.779571 9.056310 7.742221 32 H 1.093527 2.836446 2.640768 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160920 2.588137 34 H 2.782314 1.089276 2.838802 4.260920 3.142483 35 H 2.173493 4.204576 3.569209 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423438 2.760537 3.798681 3.772630 39 H 3.777704 3.893904 2.133381 3.662727 4.980238 40 H 5.166153 5.106343 3.433366 5.649117 6.483675 41 H 5.647672 5.736493 3.432418 5.416548 7.060868 42 H 5.131597 2.887060 3.963444 6.447612 5.650514 43 H 4.968725 5.515191 7.241889 5.806918 3.512364 44 H 6.537255 4.480415 5.095267 7.347794 7.023936 45 H 6.384119 6.908361 8.652127 6.941554 4.881676 46 H 4.580847 5.195642 6.237636 4.655193 3.721041 47 H 8.327873 8.745751 10.467562 8.690574 6.895512 48 H 7.060708 7.487753 8.599306 7.017318 6.148284 16 17 18 19 20 16 C 0.000000 17 C 2.375449 0.000000 18 C 6.671786 6.867630 0.000000 19 C 1.387598 2.790749 8.033888 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807639 4.351854 6.842023 4.575436 5.043269 22 C 6.694114 7.347940 1.374776 8.045181 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846502 1.474392 9.300364 9.217795 25 C 4.958072 4.416046 7.272915 5.643122 5.158446 26 C 9.162693 9.209857 2.517860 10.531893 10.577107 27 C 8.139455 7.623194 2.489687 9.449140 9.000418 28 C 10.357488 10.204009 3.790170 11.720516 11.585674 29 C 9.460900 8.792241 3.771919 10.754319 10.160375 30 C 10.499837 10.025137 4.287570 11.830209 11.404833 31 C 11.846393 11.243933 5.719788 13.163006 12.614900 32 H 2.750366 3.860918 4.322967 3.979422 4.827960 33 H 4.150088 4.513159 3.633938 5.486129 5.771187 34 H 2.901523 4.137678 4.799439 4.180260 5.132820 35 H 4.584569 3.871476 4.123190 5.608478 5.025927 36 H 3.394624 3.027933 5.370848 4.179791 3.874201 37 H 4.565794 4.654327 4.315317 5.529672 5.601855 38 H 4.050052 2.936783 4.960726 5.112929 4.261253 39 H 3.355571 1.083148 6.668751 3.873839 2.150915 40 H 2.155714 3.873666 8.678175 1.082974 3.415679 41 H 3.845262 2.168380 8.976803 3.404631 1.083820 42 H 3.729492 4.830934 7.115001 4.422414 5.399648 43 H 7.615019 8.389430 2.218653 8.953999 9.638162 44 H 5.849423 4.976864 7.979398 6.433921 5.629766 45 H 9.290095 9.603843 2.749801 10.659821 10.943762 46 H 7.375230 6.662195 2.676662 8.641633 8.029265 47 H 11.289962 11.234776 4.665171 12.660975 12.614664 48 H 9.795742 8.869746 4.638924 11.036225 10.206796 21 22 23 24 25 21 C 0.000000 22 C 6.930112 0.000000 23 C 5.119367 8.891587 0.000000 24 C 7.810177 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706736 7.935638 0.000000 26 C 8.869727 3.039275 11.152455 1.406630 9.066906 27 C 7.939260 3.786043 9.804912 1.406236 7.704643 28 C 9.890504 4.425342 12.258169 2.431638 9.870498 29 C 9.062522 4.970902 11.041280 2.431521 8.630823 30 C 9.985175 5.236779 12.215967 2.813365 9.678450 31 C 11.202463 6.645393 13.488749 4.245598 10.742116 32 H 4.987559 4.229330 4.850123 5.704831 6.083279 33 H 3.211103 3.873197 6.152034 4.641291 3.882538 34 H 2.657526 4.649735 5.123373 6.049641 4.151638 35 H 6.444826 4.885109 5.765893 4.930417 6.573134 36 H 6.206224 5.795376 4.356476 6.425506 6.646643 37 H 7.052225 4.632260 5.965437 5.385496 7.644229 38 H 3.708630 5.720073 5.164904 5.634401 3.179708 39 H 4.730822 7.339376 3.378216 7.478978 4.353507 40 H 5.083580 8.537880 2.164787 10.008924 6.386654 41 H 5.827473 9.486575 2.146062 9.897317 5.628630 42 H 1.080815 6.996293 5.200141 8.200779 3.155580 43 H 7.676959 1.079826 9.863654 2.953202 8.538403 44 H 3.141189 8.543645 6.309086 8.499839 1.081065 45 H 9.046880 2.742506 11.397278 2.166848 9.471685 46 H 7.322381 4.049258 8.899941 2.149077 6.980714 47 H 10.751596 5.085440 13.248742 3.414299 10.791526 48 H 9.367435 5.911786 11.191999 3.414225 8.704404 26 27 28 29 30 26 C 0.000000 27 C 2.418555 0.000000 28 C 1.387693 2.793948 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406227 1.405050 0.000000 31 C 3.728111 3.729892 2.459671 2.460644 1.432234 32 H 6.831958 6.155453 8.101109 7.537437 8.417936 33 H 5.738729 4.923546 6.830773 6.159518 7.019707 34 H 7.090783 6.489033 8.302508 7.793462 8.621033 35 H 6.266242 4.728241 7.210884 5.917252 7.068626 36 H 7.719573 6.400631 8.783025 7.644599 8.758052 37 H 6.542401 5.591605 7.647424 6.848240 7.788591 38 H 6.969412 5.263576 7.814838 6.333872 7.545077 39 H 8.871730 7.076387 9.758287 8.152957 9.445474 40 H 11.181248 10.267080 12.418951 11.599741 12.619131 41 H 11.281487 9.551384 12.218449 10.634665 11.931264 42 H 9.192290 8.493067 10.294502 9.673428 10.521185 43 H 2.930334 4.329847 4.269556 5.333122 5.316154 44 H 9.628250 8.118040 10.318305 8.919629 9.999005 45 H 1.084687 3.408107 2.132846 3.877646 3.394779 46 H 3.396781 1.083334 3.877220 2.149537 3.404346 47 H 2.149316 3.878419 1.084480 3.412008 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821201 0.000000 33 H 8.335474 3.267974 0.000000 34 H 9.980535 2.630748 1.779235 0.000000 35 H 8.314019 3.063891 4.268554 4.764267 0.000000 36 H 10.041467 2.503809 4.731818 4.557648 1.775863 37 H 9.103403 2.482274 4.865427 4.903052 1.774210 38 H 8.708778 4.050780 2.606308 3.473612 3.496212 39 H 10.595423 4.318952 4.553418 4.597000 3.563779 40 H 13.978768 4.505826 6.160822 4.659402 6.478492 41 H 13.079232 5.806010 6.626755 6.133299 5.586610 42 H 11.785414 4.949921 3.596217 2.559445 6.876954 43 H 6.654415 5.163443 4.723879 5.440615 5.937714 44 H 10.963295 7.016764 4.777949 5.204109 7.174549 45 H 4.590584 6.866902 5.949447 7.118342 6.728818 46 H 4.607327 5.585622 4.433229 5.980651 3.873781 47 H 2.679967 8.980222 7.720835 9.143726 8.229192 48 H 2.681644 8.063455 6.643658 8.310700 6.133694 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005565 4.832712 0.000000 39 H 3.172476 4.719841 2.450005 0.000000 40 H 4.984412 6.176386 6.089273 4.956722 0.000000 41 H 4.539056 6.305996 4.811032 2.502578 4.303052 42 H 6.468378 7.227570 4.536046 5.386554 4.713445 43 H 6.827084 5.587032 6.720665 8.402523 9.378247 44 H 7.336751 8.394896 3.707291 4.751694 7.212176 45 H 8.028050 6.750581 7.502092 9.377101 11.220045 46 H 5.572176 4.981640 4.349509 6.058845 9.512672 47 H 9.767865 8.559995 8.846213 10.815674 13.321214 48 H 7.890999 7.263030 6.410722 8.124091 11.940126 41 42 43 44 45 41 H 0.000000 42 H 6.272741 0.000000 43 H 10.532958 7.671655 0.000000 44 H 5.915868 4.171001 9.359891 0.000000 45 H 11.718480 9.246772 2.268846 10.115339 0.000000 46 H 8.534114 7.940726 4.799776 7.370552 4.300817 47 H 13.268952 11.108294 4.719276 11.245570 2.455905 48 H 10.578123 10.068797 6.354243 8.872879 4.962195 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623302 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863511980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2267 2133. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000184 -0.000001255 -0.000000747 2 9 0.000000199 -0.000001219 -0.000000232 3 9 0.000000035 0.000000037 -0.000000100 4 8 -0.000000092 0.000000460 0.000000215 5 7 -0.000000293 -0.000000728 0.000001607 6 7 -0.000000067 -0.000000128 -0.000000347 7 7 -0.000000058 0.000000220 0.000000978 8 7 0.000000054 -0.000001162 0.000002055 9 7 -0.000000339 0.000001582 0.000000119 10 6 0.000000071 -0.000000135 -0.000000014 11 6 0.000000249 -0.000000277 -0.000000684 12 6 0.000000071 -0.000000858 0.000000416 13 6 0.000000066 -0.000000001 0.000000072 14 6 0.000000178 0.000000446 -0.000001158 15 6 0.000000429 -0.000000219 -0.000000957 16 6 0.000000085 -0.000000619 -0.000000094 17 6 -0.000000194 0.000000567 -0.000000043 18 6 0.000000099 -0.000000189 -0.000000858 19 6 -0.000000027 -0.000000600 -0.000000301 20 6 -0.000000105 0.000000571 0.000000095 21 6 -0.000000558 -0.000000390 0.000001507 22 6 0.000000260 -0.000000964 -0.000000760 23 6 0.000000056 -0.000000007 -0.000000002 24 6 0.000000083 0.000000085 -0.000000457 25 6 -0.000000738 0.000000206 0.000002404 26 6 0.000000091 -0.000000143 -0.000000601 27 6 -0.000000131 0.000000763 -0.000000189 28 6 -0.000000021 0.000000169 -0.000000354 29 6 -0.000000220 0.000001180 -0.000000110 30 6 -0.000000118 0.000000876 -0.000000135 31 6 0.000000260 0.000001426 -0.000000251 32 1 0.000000223 -0.000000695 -0.000000842 33 1 0.000000057 -0.000000544 0.000000580 34 1 0.000000013 -0.000001143 0.000000416 35 1 0.000000079 0.000000827 -0.000000983 36 1 0.000000140 0.000000499 -0.000001217 37 1 0.000000284 0.000000263 -0.000001680 38 1 -0.000000222 0.000000643 0.000000766 39 1 -0.000000118 0.000001005 0.000000219 40 1 0.000000217 -0.000001047 -0.000000310 41 1 -0.000000149 0.000001045 0.000000204 42 1 -0.000000034 -0.000001476 0.000001334 43 1 0.000000400 -0.000001298 -0.000000765 44 1 -0.000000464 0.000000199 0.000002521 45 1 0.000000210 -0.000000701 -0.000000711 46 1 -0.000000085 0.000001004 -0.000000155 47 1 0.000000139 0.000000010 -0.000000490 48 1 -0.000000199 0.000001719 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000075 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -1.00D-11 DEPred=-6.05D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00243 0.00309 0.00479 0.00591 Eigenvalues --- 0.00693 0.00958 0.01239 0.01357 0.01460 Eigenvalues --- 0.01747 0.01827 0.01901 0.01998 0.02017 Eigenvalues --- 0.02081 0.02090 0.02111 0.02126 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02382 Eigenvalues --- 0.02445 0.02526 0.02823 0.02982 0.03795 Eigenvalues --- 0.04747 0.04885 0.05202 0.05524 0.05594 Eigenvalues --- 0.05613 0.05816 0.05941 0.06436 0.07116 Eigenvalues --- 0.07984 0.08142 0.08264 0.09412 0.12420 Eigenvalues --- 0.14336 0.15042 0.15297 0.15979 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16015 Eigenvalues --- 0.16023 0.16090 0.16116 0.16264 0.17302 Eigenvalues --- 0.18103 0.18704 0.19938 0.20743 0.21960 Eigenvalues --- 0.22376 0.22673 0.22968 0.23926 0.24039 Eigenvalues --- 0.24194 0.24406 0.24787 0.24960 0.25010 Eigenvalues --- 0.25266 0.25576 0.25767 0.26050 0.26473 Eigenvalues --- 0.26975 0.27531 0.28256 0.29115 0.30762 Eigenvalues --- 0.31567 0.31831 0.32924 0.34310 0.34426 Eigenvalues --- 0.34537 0.34652 0.34701 0.34841 0.35168 Eigenvalues --- 0.35241 0.35436 0.35474 0.35524 0.35550 Eigenvalues --- 0.35631 0.35703 0.35730 0.35953 0.36096 Eigenvalues --- 0.36136 0.40758 0.40959 0.41431 0.41946 Eigenvalues --- 0.42383 0.42657 0.43906 0.44186 0.45324 Eigenvalues --- 0.45590 0.46167 0.46567 0.46846 0.47149 Eigenvalues --- 0.47197 0.48010 0.48890 0.49434 0.50925 Eigenvalues --- 0.51481 0.53015 0.53497 0.54796 0.59383 Eigenvalues --- 0.62317 0.63420 1.25508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.13511223D-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: 0.26323 0.73677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 -0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 -0.00000 0.00000 0.00000 2.54652 R5 2.67171 -0.00000 0.00000 -0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 -0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 -0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 -0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R10 2.45384 -0.00000 -0.00000 0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 -0.00000 0.00000 2.50822 R13 2.50648 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0.00000 2.04685 R32 2.59795 0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 -0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 -0.00000 0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R40 2.65815 -0.00000 -0.00000 0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 -0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 -0.00000 0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 -0.00000 0.00000 2.62437 R46 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65738 0.00000 0.00000 -0.00000 -0.00000 2.65738 R48 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R50 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-3.13998 D97 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13696 D102 0.01101 0.00000 0.00000 0.00000 0.00000 0.01102 D103 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D104 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D105 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D106 -0.00188 0.00000 -0.00000 0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D108 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 -0.00000 -0.00000 -0.00000 -0.00000 3.13336 D112 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D115 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D120 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D121 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.674371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797305 2.573571 2 9 0 -3.572541 -1.098428 1.758828 3 9 0 -7.054926 -1.117121 -1.393179 4 8 0 -0.881717 0.252797 -1.295748 5 7 0 -2.101986 2.062032 0.695742 6 7 0 1.546508 -1.029319 0.246034 7 7 0 -1.784172 2.764215 -0.427567 8 7 0 -3.431850 3.813249 0.716064 9 7 0 8.648447 1.035954 -1.643975 10 6 0 -1.568323 -0.225330 -0.156089 11 6 0 -0.895454 -1.586228 0.253974 12 6 0 -1.422382 0.808341 0.997006 13 6 0 -3.056920 -0.468012 -0.479525 14 6 0 -0.814774 -2.554195 -0.940805 15 6 0 0.474841 -1.414758 0.869815 16 6 0 -3.985582 -0.889119 0.476962 17 6 0 -3.549153 -0.279323 -1.777021 18 6 0 2.658877 -1.000630 1.069805 19 6 0 -5.327528 -1.114229 0.205047 20 6 0 -4.888529 -0.492197 -2.102423 21 6 0 -3.085894 2.704585 1.356716 22 6 0 2.416885 -1.384970 2.367392 23 6 0 -5.756567 -0.906209 -1.100434 24 6 0 3.952182 -0.572674 0.505850 25 6 0 -2.612489 3.799584 -0.367537 26 6 0 5.139500 -0.612916 1.259019 27 6 0 4.011835 -0.108672 -0.820289 28 6 0 6.346326 -0.200586 0.711982 29 6 0 5.214513 0.305535 -1.377648 30 6 0 6.393542 0.263666 -0.614560 31 6 0 7.637194 0.689618 -1.183058 32 1 0 -1.540538 -2.025551 1.019914 33 1 0 -0.360866 1.019661 1.141210 34 1 0 -1.843045 0.425627 1.926034 35 1 0 -0.159448 -2.148554 -1.712280 36 1 0 -1.805393 -2.721162 -1.370701 37 1 0 -0.415385 -3.517957 -0.613622 38 1 0 -1.053944 1.213280 -1.363783 39 1 0 -2.850315 0.035678 -2.542272 40 1 0 -6.007807 -1.438527 0.982789 41 1 0 -5.257994 -0.342867 -3.110323 42 1 0 -3.505706 2.338464 2.282931 43 1 0 3.105254 -1.444876 3.197201 44 1 0 -2.617589 4.566503 -1.129449 45 1 0 5.127170 -0.974693 2.281522 46 1 0 3.099487 -0.077219 -1.403592 47 1 0 7.255290 -0.237261 1.302353 48 1 0 5.248288 0.662913 -2.401101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457976 0.000000 3 F 8.785291 4.697074 0.000000 4 O 4.674506 4.289146 6.324135 0.000000 5 N 5.155477 3.644337 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756678 3.149157 4.803145 7 N 6.021461 4.785248 6.616497 2.806310 1.362311 8 N 7.242394 5.023119 6.471795 4.819479 2.199025 9 N 9.387919 12.864183 15.852273 9.568626 11.049838 10 C 3.913643 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109554 6.393142 2.404962 3.867904 12 C 3.743364 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922451 4.124627 6.419449 2.830136 5.064065 15 C 1.768391 4.155924 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304871 3.629560 3.624871 2.762244 3.700107 18 C 2.554118 6.270158 10.021868 4.438775 5.673239 19 C 6.562377 2.344027 2.353347 4.887370 4.553410 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041079 3.855053 6.157969 4.231456 1.348271 22 C 1.725343 6.027079 10.194550 5.194386 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646426 11.182986 5.224340 6.605353 25 C 7.163125 5.425279 6.705310 4.054238 2.100062 26 C 4.728747 8.739862 12.489693 6.597829 7.740268 27 C 4.998147 8.071817 11.127371 4.929865 6.662516 28 C 6.106233 10.014286 13.596518 7.515393 8.746067 29 C 6.318846 9.435090 12.351653 6.097008 7.804832 30 C 6.798025 10.334945 13.541570 7.307087 8.782085 31 C 8.226278 11.726464 14.804285 8.530847 10.013244 32 H 2.780666 2.352570 6.087425 3.314696 4.138678 33 H 3.351192 3.896486 7.469900 2.607322 2.077614 34 H 3.479482 2.311246 6.368748 3.366586 2.063611 35 H 4.396223 4.980016 6.979491 2.541979 5.225042 36 H 4.791939 3.943352 5.489176 3.115001 5.218917 37 H 3.806171 4.631444 7.103185 3.860227 5.974558 38 H 5.275986 4.630122 6.437657 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340159 3.892408 40 H 6.955935 2.578454 2.616292 5.859105 5.252785 41 H 8.400559 5.207711 2.603271 4.774862 5.498187 42 H 5.944450 3.477266 6.168616 4.903291 2.136823 43 H 2.457689 6.839729 11.153846 6.242165 6.758036 44 H 8.098140 6.430049 7.215476 4.652845 3.141583 45 H 4.459172 8.716278 12.725061 7.100022 7.999819 46 H 4.927124 7.453839 10.207527 3.996313 6.003242 47 H 6.805362 10.871610 14.588431 8.555767 9.654706 48 H 7.141163 9.910316 12.472109 6.242352 8.097809 6 7 8 9 10 6 N 0.000000 7 N 5.092942 0.000000 8 N 6.960994 2.263451 0.000000 9 N 7.633807 10.644532 12.618111 0.000000 10 C 3.241955 3.009596 4.532494 10.401299 0.000000 11 C 2.504674 4.492290 5.983409 10.077901 1.572561 12 C 3.571451 2.446578 3.625791 10.413846 1.555442 13 C 4.693937 3.474173 4.460852 11.858898 1.542539 14 C 3.051145 5.430343 7.080864 10.145746 2.570453 15 C 1.298514 4.924444 6.528241 8.895671 2.577157 16 C 5.538683 4.360187 4.740891 12.954651 2.585443 17 C 5.533625 3.768196 4.793576 12.269030 2.560083 18 C 1.384481 6.013058 7.771455 6.883838 4.469130 19 C 6.874682 5.291304 5.304222 14.260786 3.879714 20 C 6.871205 4.800666 5.348144 13.630669 3.857876 21 C 6.052669 2.209457 1.326369 12.226333 3.629876 22 C 2.320389 6.532718 7.997253 7.796429 4.857427 23 C 7.427182 5.450200 5.565721 14.545509 4.347042 24 C 2.462376 6.701630 8.590951 5.409652 5.570887 25 C 6.402502 1.327292 1.358576 11.665145 4.163523 26 C 3.756211 7.885862 9.661976 4.843434 6.866414 27 C 2.839449 6.480849 8.552794 4.846317 5.620759 28 C 4.893072 8.728895 10.569939 3.518427 7.962149 29 C 4.227581 7.478593 9.562808 3.520844 6.912372 30 C 5.089811 8.553521 10.531307 2.596289 7.990032 31 C 6.487951 9.676614 11.657079 1.164055 9.307703 32 H 3.334850 5.009633 6.144996 10.967430 2.150478 33 H 2.939002 2.744145 4.173227 9.430019 2.165857 34 H 4.053189 3.318418 3.932469 11.099048 2.198739 35 H 2.828068 5.331558 7.221396 9.366150 2.847007 36 H 4.087958 5.565906 7.049714 11.111857 2.785796 37 H 3.283497 6.432253 8.038265 10.195724 3.518522 38 H 3.792507 1.953236 4.091459 9.708055 1.947488 39 H 5.314218 3.612969 5.022447 11.577090 2.721304 40 H 7.601180 6.123009 5.855583 15.093996 4.741088 41 H 7.618241 5.377600 5.937116 14.051349 4.728106 42 H 6.404356 3.239096 2.153025 12.839025 4.034267 43 H 3.363297 7.400127 8.748580 7.766498 5.879980 44 H 7.109493 2.106055 2.153214 11.817491 5.001005 45 H 4.119142 8.311753 9.931358 5.643724 7.164713 46 H 2.457540 5.733802 7.892214 5.664618 4.833906 47 H 5.859467 9.680565 11.444008 3.498973 8.943340 48 H 4.855321 7.600381 9.746083 3.503353 7.231544 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175622 3.117982 1.398074 3.851826 4.508437 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464790 5.945960 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828253 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570851 7.078801 5.361260 3.596315 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195009 6.719146 8.380026 6.637859 4.749050 27 C 5.236287 5.802947 7.086081 5.412141 4.131906 28 C 7.387365 7.839132 9.482206 7.717029 5.997788 29 C 6.600959 7.066836 8.355932 6.687391 5.520416 30 C 7.570068 7.998906 9.479706 7.746393 6.328626 31 C 8.947102 9.318943 10.779570 9.056311 7.742222 32 H 1.093527 2.836447 2.640769 2.156529 2.111244 33 H 2.804216 1.091910 3.479749 4.160921 2.588137 34 H 2.782315 1.089276 2.838801 4.260921 3.142485 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727123 1.092709 3.453414 37 H 2.171351 4.724936 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760538 3.798681 3.772629 39 H 3.777704 3.893903 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963443 6.447612 5.650515 43 H 4.968726 5.515191 7.241889 5.806918 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023935 45 H 6.384115 6.908388 8.652134 6.941535 4.881674 46 H 4.580850 5.195612 6.237624 4.655214 3.721043 47 H 8.327871 8.745771 10.467569 8.690562 6.895511 48 H 7.060710 7.487731 8.599298 7.017334 6.148285 16 17 18 19 20 16 C 0.000000 17 C 2.375449 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807639 4.351852 6.842026 4.575435 5.043268 22 C 6.694115 7.347940 1.374776 8.045182 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944122 7.846501 1.474391 9.300364 9.217794 25 C 4.958074 4.416046 7.272916 5.643124 5.158447 26 C 9.162698 9.209860 2.517859 10.531897 10.577109 27 C 8.139450 7.623189 2.489687 9.449135 9.000414 28 C 10.357492 10.204011 3.790170 11.720520 11.585675 29 C 9.460895 8.792236 3.771919 10.754315 10.160371 30 C 10.499836 10.025136 4.287570 11.830209 11.404832 31 C 11.846392 11.243932 5.719788 13.163006 12.614898 32 H 2.750367 3.860919 4.322967 3.979423 4.827961 33 H 4.150088 4.513159 3.633940 5.486129 5.771187 34 H 2.901522 4.137677 4.799442 4.180260 5.132820 35 H 4.584568 3.871475 4.123189 5.608477 5.025926 36 H 3.394623 3.027932 5.370848 4.179790 3.874200 37 H 4.565794 4.654326 4.315316 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112930 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678176 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729490 4.830932 7.115006 4.422412 5.399646 43 H 7.615020 8.389430 2.218653 8.954000 9.638163 44 H 5.849425 4.976865 7.979398 6.433923 5.629768 45 H 9.290103 9.603848 2.749800 10.659828 10.943765 46 H 7.375220 6.662185 2.676662 8.641625 8.029257 47 H 11.289969 11.234781 4.665171 12.660981 12.614667 48 H 9.795734 8.869738 4.638924 11.036218 10.206789 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119367 8.891588 0.000000 24 C 7.810180 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706737 7.935638 0.000000 26 C 8.869750 3.039275 11.152458 1.406630 9.066928 27 C 7.939239 3.786042 9.804908 1.406236 7.704617 28 C 9.890524 4.425342 12.258171 2.431638 9.870516 29 C 9.062502 4.970901 11.041276 2.431521 8.630798 30 C 9.985175 5.236778 12.215966 2.813365 9.678447 31 C 11.202462 6.645393 13.488748 4.245598 10.742112 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211103 3.873199 6.152034 4.641293 3.882537 34 H 2.657526 4.649738 5.123372 6.049644 4.151638 35 H 6.444825 4.885108 5.765892 4.930416 6.573134 36 H 6.206223 5.795375 4.356475 6.425505 6.646643 37 H 7.052225 4.632260 5.965437 5.385494 7.644229 38 H 3.708628 5.720072 5.164905 5.634399 3.179707 39 H 4.730821 7.339375 3.378216 7.478977 4.353507 40 H 5.083580 8.537882 2.164787 10.008924 6.386656 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996297 5.200138 8.200783 3.155580 43 H 7.676961 1.079826 9.863655 2.953201 8.538402 44 H 3.141188 8.543645 6.309088 8.499838 1.081065 45 H 9.046921 2.742508 11.397282 2.166847 9.471724 46 H 7.322340 4.049257 8.899933 2.149077 6.980664 47 H 10.751627 5.085441 13.248746 3.414299 10.791557 48 H 9.367400 5.911785 11.191993 3.414225 8.704361 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793948 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406227 1.405050 0.000000 31 C 3.728111 3.729892 2.459672 2.460644 1.432234 32 H 6.831956 6.155455 8.101107 7.537439 8.417936 33 H 5.738747 4.923529 6.830788 6.159504 7.019708 34 H 7.090799 6.489021 8.302522 7.793451 8.621034 35 H 6.266232 4.728253 7.210875 5.917262 7.068626 36 H 7.719564 6.400641 8.783017 7.644607 8.758053 37 H 6.542385 5.591620 7.647412 6.848254 7.788592 38 H 6.969421 5.263560 7.814846 6.333857 7.545075 39 H 8.871732 7.076381 9.758288 8.152952 9.445472 40 H 11.181252 10.267076 12.418955 11.599737 12.619131 41 H 11.281488 9.551379 12.218449 10.634660 11.931262 42 H 9.192314 8.493048 10.294522 9.673410 10.521186 43 H 2.930335 4.329844 4.269556 5.333119 5.316153 44 H 9.628271 8.118012 10.318323 8.919601 9.999001 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396781 1.083334 3.877220 2.149537 3.404347 47 H 2.149316 3.878419 1.084480 3.412008 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335474 3.267974 0.000000 34 H 9.980536 2.630749 1.779235 0.000000 35 H 8.314020 3.063891 4.268555 4.764267 0.000000 36 H 10.041468 2.503809 4.731818 4.557648 1.775864 37 H 9.103405 2.482274 4.865427 4.903052 1.774210 38 H 8.708775 4.050780 2.606307 3.473612 3.496212 39 H 10.595421 4.318952 4.553418 4.597000 3.563778 40 H 13.978768 4.505826 6.160822 4.659402 6.478491 41 H 13.079230 5.806011 6.626755 6.133299 5.586609 42 H 11.785415 4.949922 3.596218 2.559446 6.876953 43 H 6.654413 5.163443 4.723879 5.440617 5.937714 44 H 10.963289 7.016765 4.777948 5.204109 7.174548 45 H 4.590584 6.866898 5.949479 7.118369 6.728799 46 H 4.607327 5.585625 4.433194 5.980626 3.873806 47 H 2.679967 8.980219 7.720858 9.143747 8.229179 48 H 2.681644 8.063457 6.643633 8.310681 6.133712 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172476 4.719841 2.450006 0.000000 40 H 4.984411 6.176386 6.089273 4.956722 0.000000 41 H 4.539056 6.305995 4.811033 2.502579 4.303052 42 H 6.468377 7.227570 4.536045 5.386552 4.713443 43 H 6.827085 5.587033 6.720662 8.402523 9.378249 44 H 7.336752 8.394896 3.707291 4.751695 7.212179 45 H 8.028033 6.750553 7.502109 9.377105 11.220052 46 H 5.572195 4.981672 4.349478 6.058834 9.512664 47 H 9.767853 8.559975 8.846226 10.815677 13.321220 48 H 7.891014 7.263054 6.410698 8.124082 11.940119 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671659 0.000000 44 H 5.915870 4.171001 9.359889 0.000000 45 H 11.718483 9.246814 2.268851 10.115379 0.000000 46 H 8.534107 7.940689 4.799772 7.370500 4.300816 47 H 13.268954 11.108327 4.719277 11.245602 2.455905 48 H 10.578116 10.068765 6.354239 8.872831 4.962195 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863485216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2411 727. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 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 0.000000294 -0.000001212 -0.000000872 2 9 0.000000199 -0.000001212 -0.000000272 3 9 0.000000046 0.000000034 -0.000000087 4 8 -0.000000091 0.000000519 0.000000206 5 7 -0.000000196 -0.000000583 0.000001281 6 7 0.000000114 0.000000002 -0.000000553 7 7 -0.000000207 0.000000104 0.000001371 8 7 -0.000000230 -0.000000815 0.000002149 9 7 -0.000000257 0.000001600 0.000000079 10 6 0.000000025 -0.000000080 0.000000005 11 6 0.000000173 -0.000000235 -0.000000701 12 6 -0.000000014 -0.000000698 0.000000515 13 6 0.000000038 -0.000000029 -0.000000002 14 6 0.000000182 0.000000391 -0.000001186 15 6 0.000000212 -0.000000374 -0.000000673 16 6 0.000000049 -0.000000631 -0.000000112 17 6 -0.000000125 0.000000553 0.000000059 18 6 0.000000120 -0.000000275 -0.000000636 19 6 0.000000104 -0.000000600 -0.000000206 20 6 -0.000000101 0.000000575 0.000000103 21 6 -0.000000306 -0.000000803 0.000001572 22 6 0.000000268 -0.000000951 -0.000000789 23 6 0.000000003 0.000000006 -0.000000085 24 6 0.000000083 0.000000109 -0.000000451 25 6 -0.000000481 -0.000000011 0.000002160 26 6 0.000000067 -0.000000166 -0.000000551 27 6 -0.000000093 0.000000767 -0.000000219 28 6 0.000000021 0.000000180 -0.000000292 29 6 -0.000000230 0.000001168 -0.000000159 30 6 -0.000000111 0.000000890 -0.000000192 31 6 0.000000115 0.000001386 -0.000000172 32 1 0.000000231 -0.000000664 -0.000000859 33 1 0.000000005 -0.000000590 0.000000578 34 1 0.000000050 -0.000001138 0.000000385 35 1 0.000000089 0.000000833 -0.000001002 36 1 0.000000158 0.000000507 -0.000001199 37 1 0.000000281 0.000000268 -0.000001672 38 1 -0.000000216 0.000000601 0.000000726 39 1 -0.000000144 0.000000999 0.000000227 40 1 0.000000189 -0.000001052 -0.000000318 41 1 -0.000000155 0.000001049 0.000000191 42 1 -0.000000070 -0.000001459 0.000001378 43 1 0.000000321 -0.000001299 -0.000000845 44 1 -0.000000490 0.000000279 0.000002484 45 1 0.000000220 -0.000000654 -0.000000746 46 1 -0.000000076 0.000000985 -0.000000170 47 1 0.000000132 0.000000031 -0.000000485 48 1 -0.000000198 0.000001694 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000028 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 1.09D-11 DEPred=-1.67D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00242 0.00324 0.00482 0.00575 Eigenvalues --- 0.00706 0.00957 0.01230 0.01356 0.01461 Eigenvalues --- 0.01747 0.01829 0.01900 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02111 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02378 Eigenvalues --- 0.02445 0.02527 0.02817 0.02971 0.03795 Eigenvalues --- 0.04749 0.04885 0.05203 0.05524 0.05595 Eigenvalues --- 0.05614 0.05813 0.05932 0.06438 0.07114 Eigenvalues --- 0.07980 0.08144 0.08263 0.09409 0.12423 Eigenvalues --- 0.14312 0.15105 0.15277 0.15981 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16029 0.16085 0.16121 0.16299 0.17300 Eigenvalues --- 0.18103 0.18710 0.19881 0.20592 0.21956 Eigenvalues --- 0.22368 0.22660 0.22970 0.23920 0.24041 Eigenvalues --- 0.24185 0.24404 0.24789 0.24981 0.25011 Eigenvalues --- 0.25260 0.25575 0.25770 0.26037 0.26488 Eigenvalues --- 0.27002 0.27558 0.28253 0.29141 0.30764 Eigenvalues --- 0.31579 0.31818 0.32810 0.34243 0.34427 Eigenvalues --- 0.34538 0.34659 0.34701 0.34832 0.35167 Eigenvalues --- 0.35247 0.35437 0.35479 0.35522 0.35548 Eigenvalues --- 0.35632 0.35700 0.35732 0.35954 0.36108 Eigenvalues --- 0.36131 0.40754 0.40978 0.41447 0.41948 Eigenvalues --- 0.42405 0.42657 0.43893 0.44266 0.45380 Eigenvalues --- 0.45603 0.46162 0.46547 0.46894 0.47150 Eigenvalues --- 0.47214 0.48011 0.49072 0.49414 0.50717 Eigenvalues --- 0.51470 0.53078 0.53505 0.54805 0.59442 Eigenvalues --- 0.62191 0.63384 1.25515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.63371896D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00895763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 0.00000 0.00000 0.00000 0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90979 R20 2.85741 0.00000 0.00000 0.00000 0.00000 2.85741 R21 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 -0.00000 -0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 -0.00000 -0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65738 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 -0.00000 0.00000 -0.00000 -0.00000 2.27689 A6 1.96429 -0.00000 0.00000 -0.00000 -0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79213 A9 1.87032 -0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 -0.00000 0.00000 0.00000 0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 -0.00000 -0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A22 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 -0.00000 0.00000 -0.00000 -0.00000 1.92473 A31 1.93245 -0.00000 0.00000 0.00000 0.00000 1.93245 A32 1.91885 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A33 1.90002 0.00000 0.00000 0.00000 0.00000 1.90002 A34 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 0.00000 0.00000 2.10722 A38 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 A39 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A40 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0.00000 2.10507 A59 2.25057 -0.00000 0.00000 -0.00000 -0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.051977D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797300 2.573573 2 9 0 -3.572542 -1.098426 1.758828 3 9 0 -7.054925 -1.117124 -1.393180 4 8 0 -0.881716 0.252797 -1.295747 5 7 0 -2.101988 2.062033 0.695741 6 7 0 1.546509 -1.029319 0.246035 7 7 0 -1.784173 2.764215 -0.427569 8 7 0 -3.431853 3.813248 0.716061 9 7 0 8.648448 1.035952 -1.643976 10 6 0 -1.568323 -0.225329 -0.156089 11 6 0 -0.895454 -1.586227 0.253976 12 6 0 -1.422383 0.808342 0.997005 13 6 0 -3.056919 -0.468012 -0.479525 14 6 0 -0.814773 -2.554195 -0.940802 15 6 0 0.474841 -1.414756 0.869817 16 6 0 -3.985583 -0.889118 0.476962 17 6 0 -3.549152 -0.279325 -1.777021 18 6 0 2.658877 -1.000628 1.069806 19 6 0 -5.327528 -1.114230 0.205047 20 6 0 -4.888528 -0.492200 -2.102424 21 6 0 -3.085896 2.704585 1.356713 22 6 0 2.416885 -1.384965 2.367394 23 6 0 -5.756566 -0.906211 -1.100435 24 6 0 3.952183 -0.572674 0.505850 25 6 0 -2.612491 3.799584 -0.367539 26 6 0 5.139503 -0.612928 1.259015 27 6 0 4.011834 -0.108660 -0.820284 28 6 0 6.346329 -0.200599 0.711978 29 6 0 5.214512 0.305546 -1.377644 30 6 0 6.393543 0.263665 -0.614561 31 6 0 7.637195 0.689616 -1.183059 32 1 0 -1.540538 -2.025550 1.019916 33 1 0 -0.360867 1.019663 1.141210 34 1 0 -1.843046 0.425629 1.926034 35 1 0 -0.159447 -2.148555 -1.712278 36 1 0 -1.805392 -2.721163 -1.370698 37 1 0 -0.415384 -3.517957 -0.613618 38 1 0 -1.053944 1.213280 -1.363784 39 1 0 -2.850314 0.035675 -2.542272 40 1 0 -6.007807 -1.438527 0.982789 41 1 0 -5.257993 -0.342872 -3.110324 42 1 0 -3.505708 2.338465 2.282929 43 1 0 3.105254 -1.444869 3.197203 44 1 0 -2.617592 4.566502 -1.129453 45 1 0 5.127175 -0.974716 2.281514 46 1 0 3.099483 -0.077198 -1.403585 47 1 0 7.255295 -0.237284 1.302345 48 1 0 5.248284 0.662934 -2.401095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674505 4.289147 6.324135 0.000000 5 N 5.155476 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756678 3.149157 4.803146 7 N 6.021460 4.785248 6.616496 2.806311 1.362311 8 N 7.242393 5.023117 6.471794 4.819480 2.199025 9 N 9.387920 12.864184 15.852273 9.568627 11.049841 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743363 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922452 4.124628 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304870 3.629560 3.624870 2.762244 3.700107 18 C 2.554118 6.270159 10.021868 4.438775 5.673240 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041077 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027079 10.194550 5.194385 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646427 11.182986 5.224341 6.605355 25 C 7.163124 5.425278 6.705309 4.054238 2.100062 26 C 4.728746 8.739865 12.489693 6.597831 7.740277 27 C 4.998147 8.071816 11.127370 4.929863 6.662511 28 C 6.106233 10.014289 13.596519 7.515395 8.746074 29 C 6.318846 9.435089 12.351652 6.097006 7.804828 30 C 6.798025 10.334946 13.541570 7.307088 8.782087 31 C 8.226278 11.726466 14.804286 8.530848 10.013246 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351191 3.896486 7.469900 2.607322 2.077614 34 H 3.479480 2.311246 6.368748 3.366586 2.063611 35 H 4.396224 4.980016 6.979491 2.541980 5.225042 36 H 4.791939 3.943352 5.489175 3.115001 5.218917 37 H 3.806172 4.631444 7.103184 3.860227 5.974558 38 H 5.275985 4.630121 6.437657 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340159 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400559 5.207711 2.603270 4.774862 5.498188 42 H 5.944448 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242164 6.758035 44 H 8.098139 6.430048 7.215475 4.652846 3.141583 45 H 4.459172 8.716282 12.725063 7.100025 7.999832 46 H 4.927123 7.453836 10.207525 3.996308 6.003230 47 H 6.805362 10.871613 14.588433 8.555770 9.654717 48 H 7.141163 9.910314 12.472107 6.242348 8.097800 6 7 8 9 10 6 N 0.000000 7 N 5.092944 0.000000 8 N 6.960996 2.263451 0.000000 9 N 7.633808 10.644535 12.618114 0.000000 10 C 3.241956 3.009596 4.532494 10.401300 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571452 2.446578 3.625791 10.413847 1.555442 13 C 4.693938 3.474173 4.460851 11.858899 1.542539 14 C 3.051145 5.430344 7.080864 10.145746 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538684 4.360186 4.740890 12.954652 2.585443 17 C 5.533625 3.768197 4.793576 12.269030 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874683 5.291304 5.304221 14.260787 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052670 2.209458 1.326369 12.226336 3.629876 22 C 2.320389 6.532718 7.997253 7.796429 4.857427 23 C 7.427182 5.450200 5.565720 14.545510 4.347042 24 C 2.462376 6.701632 8.590954 5.409652 5.570888 25 C 6.402503 1.327292 1.358576 11.665149 4.163523 26 C 3.756211 7.885871 9.661986 4.843434 6.866417 27 C 2.839450 6.480843 8.552788 4.846318 5.620757 28 C 4.893072 8.728903 10.569949 3.518428 7.962152 29 C 4.227581 7.478588 9.562803 3.520844 6.912371 30 C 5.089811 8.553523 10.531310 2.596289 7.990032 31 C 6.487951 9.676616 11.657082 1.164055 9.307704 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939004 2.744145 4.173227 9.430020 2.165857 34 H 4.053190 3.318418 3.932469 11.099050 2.198739 35 H 2.828067 5.331559 7.221396 9.366150 2.847007 36 H 4.087958 5.565906 7.049714 11.111857 2.785796 37 H 3.283496 6.432253 8.038265 10.195724 3.518522 38 H 3.792508 1.953237 4.091460 9.708056 1.947488 39 H 5.314218 3.612970 5.022448 11.577090 2.721304 40 H 7.601181 6.123009 5.855581 15.093997 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728106 42 H 6.404358 3.239096 2.153025 12.839027 4.034267 43 H 3.363297 7.400126 8.748579 7.766497 5.879980 44 H 7.109495 2.106055 2.153214 11.817495 5.001005 45 H 4.119141 8.311767 9.931374 5.643724 7.164717 46 H 2.457541 5.733789 7.892200 5.664618 4.833901 47 H 5.859466 9.680577 11.444023 3.498973 8.943343 48 H 4.855322 7.600371 9.746072 3.503353 7.231542 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464791 5.945960 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570852 7.078801 5.361259 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719152 8.380028 6.637855 4.749050 27 C 5.236288 5.802942 7.086079 5.412144 4.131906 28 C 7.387364 7.839138 9.482208 7.717025 5.997788 29 C 6.600960 7.066833 8.355931 6.687393 5.520416 30 C 7.570068 7.998907 9.479706 7.746393 6.328626 31 C 8.947102 9.318945 10.779571 9.056312 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515190 7.241889 5.806919 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023936 45 H 6.384114 6.908398 8.652137 6.941529 4.881673 46 H 4.580851 5.195602 6.237621 4.655222 3.721043 47 H 8.327870 8.745779 10.467571 8.690557 6.895511 48 H 7.060711 7.487725 8.599295 7.017339 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351852 6.842028 4.575434 5.043268 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944123 7.846501 1.474391 9.300365 9.217794 25 C 4.958073 4.416047 7.272917 5.643123 5.158447 26 C 9.162700 9.209861 2.517859 10.531898 10.577110 27 C 8.139449 7.623187 2.489687 9.449134 9.000412 28 C 10.357494 10.204012 3.790169 11.720521 11.585676 29 C 9.460894 8.792234 3.771919 10.754314 10.160370 30 C 10.499837 10.025136 4.287570 11.830209 11.404832 31 C 11.846393 11.243932 5.719788 13.163006 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633942 5.486129 5.771187 34 H 2.901522 4.137678 4.799442 4.180260 5.132820 35 H 4.584568 3.871474 4.123188 5.608477 5.025926 36 H 3.394623 3.027932 5.370847 4.179790 3.874200 37 H 4.565794 4.654326 4.315315 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115007 4.422411 5.399646 43 H 7.615020 8.389430 2.218653 8.954001 9.638163 44 H 5.849424 4.976866 7.979399 6.433922 5.629768 45 H 9.290106 9.603850 2.749800 10.659830 10.943767 46 H 7.375217 6.662182 2.676662 8.641622 8.029254 47 H 11.289972 11.234783 4.665171 12.660984 12.614668 48 H 9.795732 8.869736 4.638924 11.036217 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810182 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706737 7.935641 0.000000 26 C 8.869759 3.039275 11.152459 1.406630 9.066938 27 C 7.939234 3.786041 9.804907 1.406236 7.704611 28 C 9.890533 4.425342 12.258172 2.431638 9.870526 29 C 9.062498 4.970901 11.041274 2.431521 8.630793 30 C 9.985178 5.236778 12.215966 2.813365 9.678450 31 C 11.202465 6.645393 13.488748 4.245599 10.742115 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873199 6.152034 4.641295 3.882537 34 H 2.657526 4.649737 5.123373 6.049645 4.151638 35 H 6.444826 4.885108 5.765892 4.930415 6.573135 36 H 6.206223 5.795376 4.356474 6.425504 6.646644 37 H 7.052225 4.632260 5.965436 5.385493 7.644229 38 H 3.708629 5.720071 5.164905 5.634400 3.179708 39 H 4.730821 7.339375 3.378217 7.478977 4.353508 40 H 5.083578 8.537883 2.164787 10.008925 6.386655 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996297 5.200138 8.200785 3.155580 43 H 7.676960 1.079826 9.863656 2.953200 8.538400 44 H 3.141188 8.543644 6.309088 8.499841 1.081065 45 H 9.046935 2.742508 11.397284 2.166847 9.471739 46 H 7.322327 4.049256 8.899931 2.149077 6.980650 47 H 10.751640 5.085441 13.248748 3.414299 10.791571 48 H 9.367391 5.911784 11.191991 3.414225 8.704350 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432234 32 H 6.831955 6.155455 8.101107 7.537440 8.417937 33 H 5.738754 4.923523 6.830795 6.159500 7.019709 34 H 7.090804 6.489017 8.302527 7.793448 8.621035 35 H 6.266227 4.728256 7.210872 5.917265 7.068626 36 H 7.719560 6.400644 8.783014 7.644610 8.758052 37 H 6.542379 5.591625 7.647407 6.848258 7.788592 38 H 6.969426 5.263556 7.814850 6.333854 7.545076 39 H 8.871733 7.076379 9.758289 8.152950 9.445472 40 H 11.181254 10.267075 12.418957 11.599736 12.619131 41 H 11.281488 9.551378 12.218450 10.634659 11.931262 42 H 9.192323 8.493043 10.294531 9.673406 10.521189 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628282 8.118006 10.318333 8.919596 9.999004 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335476 3.267974 0.000000 34 H 9.980537 2.630748 1.779236 0.000000 35 H 8.314020 3.063891 4.268555 4.764267 0.000000 36 H 10.041468 2.503809 4.731819 4.557648 1.775864 37 H 9.103405 2.482274 4.865428 4.903052 1.774210 38 H 8.708776 4.050780 2.606307 3.473611 3.496213 39 H 10.595421 4.318952 4.553418 4.597000 3.563778 40 H 13.978769 4.505827 6.160822 4.659402 6.478491 41 H 13.079230 5.806011 6.626755 6.133299 5.586608 42 H 11.785418 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163444 4.723878 5.440616 5.937714 44 H 10.963293 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866896 5.949491 7.118378 6.728792 46 H 4.607328 5.585627 4.433182 5.980617 3.873814 47 H 2.679967 8.980218 7.720868 9.143754 8.229174 48 H 2.681645 8.063458 6.643625 8.310675 6.133718 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172476 4.719840 2.450006 0.000000 40 H 4.984410 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386552 4.713442 43 H 6.827085 5.587034 6.720661 8.402522 9.378250 44 H 7.336752 8.394897 3.707292 4.751696 7.212177 45 H 8.028026 6.750542 7.502116 9.377106 11.220055 46 H 5.572202 4.981683 4.349468 6.058831 9.512662 47 H 9.767848 8.559967 8.846232 10.815679 13.321223 48 H 7.891019 7.263061 6.410692 8.124080 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671658 0.000000 44 H 5.915871 4.171001 9.359888 0.000000 45 H 11.718483 9.246828 2.268853 10.115395 0.000000 46 H 8.534105 7.940677 4.799771 7.370485 4.300816 47 H 13.268955 11.108339 4.719278 11.245617 2.455906 48 H 10.578115 10.068757 6.354238 8.872820 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863087014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3499 3256. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001219 -0.000000877 2 9 0.000000199 -0.000001208 -0.000000291 3 9 0.000000018 0.000000030 -0.000000094 4 8 -0.000000097 0.000000537 0.000000217 5 7 -0.000000174 -0.000000638 0.000001297 6 7 0.000000097 0.000000004 -0.000000512 7 7 -0.000000231 0.000000088 0.000001427 8 7 -0.000000246 -0.000000761 0.000002113 9 7 -0.000000238 0.000001609 0.000000071 10 6 0.000000009 -0.000000086 0.000000035 11 6 0.000000151 -0.000000214 -0.000000679 12 6 0.000000001 -0.000000688 0.000000527 13 6 0.000000021 -0.000000045 0.000000002 14 6 0.000000177 0.000000397 -0.000001172 15 6 0.000000203 -0.000000370 -0.000000717 16 6 0.000000086 -0.000000623 -0.000000144 17 6 -0.000000100 0.000000548 0.000000096 18 6 0.000000127 -0.000000273 -0.000000671 19 6 0.000000108 -0.000000600 -0.000000202 20 6 -0.000000092 0.000000583 0.000000094 21 6 -0.000000246 -0.000000822 0.000001531 22 6 0.000000277 -0.000000951 -0.000000784 23 6 0.000000013 0.000000007 -0.000000066 24 6 0.000000077 0.000000116 -0.000000464 25 6 -0.000000493 -0.000000018 0.000002165 26 6 0.000000092 -0.000000153 -0.000000578 27 6 -0.000000059 0.000000767 -0.000000205 28 6 0.000000045 0.000000204 -0.000000338 29 6 -0.000000197 0.000001167 -0.000000149 30 6 -0.000000126 0.000000881 -0.000000172 31 6 0.000000014 0.000001349 -0.000000128 32 1 0.000000239 -0.000000652 -0.000000871 33 1 -0.000000037 -0.000000594 0.000000573 34 1 0.000000057 -0.000001125 0.000000372 35 1 0.000000093 0.000000830 -0.000001014 36 1 0.000000165 0.000000508 -0.000001199 37 1 0.000000284 0.000000262 -0.000001678 38 1 -0.000000202 0.000000595 0.000000701 39 1 -0.000000153 0.000000994 0.000000231 40 1 0.000000185 -0.000001053 -0.000000315 41 1 -0.000000157 0.000001051 0.000000184 42 1 -0.000000078 -0.000001477 0.000001409 43 1 0.000000322 -0.000001304 -0.000000838 44 1 -0.000000488 0.000000296 0.000002468 45 1 0.000000226 -0.000000653 -0.000000736 46 1 -0.000000070 0.000000985 -0.000000175 47 1 0.000000110 0.000000033 -0.000000499 48 1 -0.000000196 0.000001686 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000017 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 Trust test= 0.00D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00313 0.00481 0.00576 Eigenvalues --- 0.00702 0.00957 0.01235 0.01355 0.01460 Eigenvalues --- 0.01747 0.01828 0.01899 0.01998 0.02017 Eigenvalues --- 0.02082 0.02089 0.02111 0.02126 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02228 0.02234 0.02255 0.02380 Eigenvalues --- 0.02445 0.02527 0.02818 0.02968 0.03795 Eigenvalues --- 0.04749 0.04888 0.05206 0.05525 0.05595 Eigenvalues --- 0.05613 0.05811 0.05939 0.06437 0.07117 Eigenvalues --- 0.07981 0.08144 0.08264 0.09416 0.12423 Eigenvalues --- 0.14331 0.15099 0.15300 0.15982 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16011 Eigenvalues --- 0.16020 0.16084 0.16120 0.16293 0.17300 Eigenvalues --- 0.18111 0.18723 0.19878 0.20642 0.21959 Eigenvalues --- 0.22375 0.22671 0.22970 0.23925 0.24043 Eigenvalues --- 0.24186 0.24403 0.24799 0.24970 0.25011 Eigenvalues --- 0.25263 0.25571 0.25768 0.26049 0.26480 Eigenvalues --- 0.26996 0.27547 0.28251 0.29141 0.30771 Eigenvalues --- 0.31589 0.31838 0.32930 0.34256 0.34427 Eigenvalues --- 0.34538 0.34657 0.34701 0.34836 0.35169 Eigenvalues --- 0.35246 0.35438 0.35484 0.35524 0.35550 Eigenvalues --- 0.35631 0.35699 0.35732 0.35955 0.36114 Eigenvalues --- 0.36129 0.40757 0.40994 0.41485 0.41957 Eigenvalues --- 0.42381 0.42661 0.43891 0.44212 0.45345 Eigenvalues --- 0.45611 0.46161 0.46531 0.46881 0.47148 Eigenvalues --- 0.47197 0.47990 0.48972 0.49422 0.50810 Eigenvalues --- 0.51469 0.53037 0.53501 0.54797 0.59410 Eigenvalues --- 0.62227 0.63420 1.25554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.72416517D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02646124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 -0.00000 -0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 -0.00000 0.00000 -0.00000 -0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57439 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 0.00000 0.00000 2.93936 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R29 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R30 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 -0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 -0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 0.00000 0.00000 0.00000 0.00000 2.62236 R44 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R46 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R47 2.65739 0.00000 0.00000 0.00000 0.00000 2.65739 R48 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R49 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R50 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R51 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A3 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 -0.00000 -0.00000 1.87032 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93141 -0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 -0.00000 0.00000 -0.00000 -0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A19 1.89847 -0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 0.00000 0.00000 -0.00000 -0.00000 1.95480 A22 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89033 A23 1.87385 -0.00000 0.00000 -0.00000 -0.00000 1.87385 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14713 A28 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A29 2.02745 -0.00000 0.00000 -0.00000 -0.00000 2.02745 A30 1.92473 0.00000 0.00000 0.00000 0.00000 1.92473 A31 1.93245 -0.00000 0.00000 -0.00000 -0.00000 1.93245 A32 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A33 1.90002 -0.00000 0.00000 -0.00000 -0.00000 1.90002 A34 1.89661 -0.00000 0.00000 0.00000 0.00000 1.89661 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10722 -0.00000 0.00000 -0.00000 -0.00000 2.10722 A38 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 A39 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A40 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16179 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0.00000 2.25057 A60 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A61 2.08531 -0.00000 0.00000 0.00000 0.00000 2.08531 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12622 -0.00000 0.00000 -0.00000 -0.00000 2.12622 A64 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A65 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A66 2.00457 0.00000 0.00000 0.00000 0.00000 2.00457 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A75 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A76 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A77 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A78 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A79 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A80 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A81 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A82 2.09645 0.00000 0.00000 0.00000 0.00000 2.09645 A83 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D2 3.11544 0.00000 0.00000 0.00000 0.00000 3.11544 D3 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D4 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13420 D5 -2.78673 0.00000 0.00000 -0.00000 -0.00000 -2.78673 D6 -0.70915 -0.00000 0.00000 -0.00000 -0.00000 -0.70915 D7 1.41679 -0.00000 0.00000 -0.00000 -0.00000 1.41679 D8 3.11943 -0.00000 0.00000 -0.00000 -0.00000 3.11943 D9 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D10 -0.99455 -0.00000 0.00000 0.00000 0.00000 -0.99455 D11 1.09369 0.00000 0.00000 -0.00000 -0.00000 1.09369 D12 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D13 2.12051 -0.00000 0.00000 -0.00000 -0.00000 2.12051 D14 -2.07444 0.00000 0.00000 -0.00000 -0.00000 -2.07444 D15 -0.01602 -0.00000 0.00000 -0.00000 -0.00000 -0.01602 D16 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D19 0.02645 0.00000 0.00000 0.00000 0.00000 0.02645 D20 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D21 -3.11414 -0.00000 0.00000 -0.00000 -0.00000 -3.11414 D22 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D23 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D24 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D25 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D26 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D27 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D28 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91058 0.00000 0.00000 0.00000 0.00000 -0.91058 D31 1.26166 0.00000 0.00000 0.00000 0.00000 1.26166 D32 -2.97388 0.00000 0.00000 0.00000 0.00000 -2.97388 D33 -2.97828 -0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80604 D35 1.24160 -0.00000 0.00000 0.00000 0.00000 1.24160 D36 1.18370 0.00000 0.00000 0.00000 0.00000 1.18370 D37 -2.92724 0.00000 0.00000 0.00000 0.00000 -2.92724 D38 -0.87960 0.00000 0.00000 0.00000 0.00000 -0.87960 D39 1.15526 0.00000 0.00000 0.00000 0.00000 1.15526 D40 -0.93075 0.00000 0.00000 0.00000 0.00000 -0.93075 D41 -3.03058 -0.00000 0.00000 0.00000 0.00000 -3.03058 D42 -3.08121 -0.00000 0.00000 0.00000 0.00000 -3.08121 D43 1.11597 0.00000 0.00000 0.00000 0.00000 1.11597 D44 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D45 -0.97218 0.00000 0.00000 0.00000 0.00000 -0.97218 D46 -3.05819 0.00000 0.00000 0.00000 0.00000 -3.05819 D47 1.12517 -0.00000 0.00000 0.00000 0.00000 1.12517 D48 -3.09395 -0.00000 0.00000 0.00000 0.00000 -3.09395 D49 0.05422 -0.00000 0.00000 -0.00000 -0.00000 0.05422 D50 1.13287 0.00000 0.00000 0.00000 0.00000 1.13287 D51 -2.00215 0.00000 0.00000 0.00000 0.00000 -2.00215 D52 -0.98260 0.00000 0.00000 0.00000 0.00000 -0.98260 D53 2.16557 0.00000 0.00000 -0.00000 -0.00000 2.16557 D54 1.12657 -0.00000 0.00000 -0.00000 -0.00000 1.12657 D55 -0.97742 -0.00000 0.00000 -0.00000 -0.00000 -0.97742 D56 -3.06562 -0.00000 0.00000 -0.00000 -0.00000 -3.06562 D57 -1.07920 0.00000 0.00000 0.00000 0.00000 -1.07920 D58 3.10000 0.00000 0.00000 0.00000 0.00000 3.10000 D59 1.01180 0.00000 0.00000 0.00000 0.00000 1.01180 D60 -3.12123 -0.00000 0.00000 -0.00000 -0.00000 -3.12123 D61 1.05796 -0.00000 0.00000 -0.00000 -0.00000 1.05796 D62 -1.03023 -0.00000 0.00000 0.00000 0.00000 -1.03023 D63 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 D64 -1.21254 0.00000 0.00000 0.00000 0.00000 -1.21254 D65 -2.13113 -0.00000 0.00000 0.00000 0.00000 -2.13113 D66 0.97370 -0.00000 0.00000 0.00000 0.00000 0.97370 D67 -0.07144 0.00000 0.00000 0.00000 0.00000 -0.07144 D68 3.03339 0.00000 0.00000 0.00000 0.00000 3.03339 D69 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D70 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D71 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D72 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D73 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D74 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12938 0.00000 0.00000 -0.00000 -0.00000 -3.12938 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D82 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D86 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D87 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D88 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D89 -3.05942 -0.00000 0.00000 -0.00000 -0.00000 -3.05942 D90 0.08308 -0.00000 0.00000 -0.00000 -0.00000 0.08308 D91 0.08634 -0.00000 0.00000 -0.00000 -0.00000 0.08634 D92 -3.05435 -0.00000 0.00000 -0.00000 -0.00000 -3.05435 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D100 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D101 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D102 0.01102 -0.00000 0.00000 -0.00000 -0.00000 0.01102 D103 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D104 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D105 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13769 D106 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D111 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D112 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D120 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D121 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.059618D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7684 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7253 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3629 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3476 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4138 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9782 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3623 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4575 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3483 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2985 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3845 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3273 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3264 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3586 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1641 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5554 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5398 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5121 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0935 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0893 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3981 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3876 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3947 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3898 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3888 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4066 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4062 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3877 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0847 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3888 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0833 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4062 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0845 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4051 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0846 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4322 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1657 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6155 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.332 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.198 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.456 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5455 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6614 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6818 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1615 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1033 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6615 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9773 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3564 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5201 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3527 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.3175 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1354 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8664 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7745 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1505 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.0019 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.308 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3634 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5258 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2567 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3171 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0215 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8131 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1644 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2788 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7214 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9422 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8632 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6678 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3127 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3673 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7347 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8686 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.236 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9024 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8616 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.217 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8372 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9442 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4801 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8946 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.625 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2793 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0203 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7004 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5155 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5551 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9294 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6038 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8287 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5664 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.44 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6115 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9481 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5586 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4797 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9615 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8235 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.584 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5925 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8533 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6314 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5147 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9638 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3109 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7243 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9057 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7912 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.303 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9447 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2827 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7723 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9898 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2625 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7477 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6032 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1178 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.279 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9428 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9746 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3612 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5018 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2168 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5766 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.6678 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.6315 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.1764 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.7303 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0446 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9833 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.6637 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.3976 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.4962 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.8568 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.9181 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.232 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8744 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.8424 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.5152 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3991 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4268 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2308 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5587 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3104 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9627 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3914 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9827 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4457 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8332 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1722 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.288 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3909 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.6432 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.1829 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1382 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.8211 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7187 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3975 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.1914 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.3279 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.6392 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.5403 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.9405 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.3709 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.702 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.2212 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.4674 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2701 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.1065 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.9085 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.7149 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2988 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0778 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5476 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0023 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6469 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.8335 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.6166 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.972 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8336 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6166 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0281 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.6328 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.4736 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.1046 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.789 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.0933 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.8002 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0435 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9166 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6832 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2769 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8939 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3482 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2457 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8522 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1594 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1088 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8796 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0539 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9996 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4633 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0482 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7232 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8186 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0472 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.2916 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.76 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.9471 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.0013 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9967 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1043 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0084 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9074 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9717 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1302 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0817 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8164 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7348 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6314 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2142 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4197 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7762 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1077 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1739 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9422 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1113 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9367 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5282 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2971 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0315 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9108 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9137 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0286 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0352 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9742 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.791 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.148 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0748 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9862 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9827 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754273 -1.797300 2.573573 2 9 0 -3.572542 -1.098426 1.758828 3 9 0 -7.054925 -1.117124 -1.393180 4 8 0 -0.881716 0.252797 -1.295747 5 7 0 -2.101988 2.062033 0.695741 6 7 0 1.546509 -1.029319 0.246035 7 7 0 -1.784173 2.764215 -0.427569 8 7 0 -3.431853 3.813248 0.716061 9 7 0 8.648448 1.035952 -1.643976 10 6 0 -1.568323 -0.225329 -0.156089 11 6 0 -0.895454 -1.586227 0.253976 12 6 0 -1.422383 0.808342 0.997005 13 6 0 -3.056919 -0.468012 -0.479525 14 6 0 -0.814773 -2.554195 -0.940802 15 6 0 0.474841 -1.414756 0.869817 16 6 0 -3.985583 -0.889118 0.476962 17 6 0 -3.549152 -0.279325 -1.777021 18 6 0 2.658877 -1.000628 1.069806 19 6 0 -5.327528 -1.114230 0.205047 20 6 0 -4.888528 -0.492200 -2.102424 21 6 0 -3.085896 2.704585 1.356713 22 6 0 2.416885 -1.384965 2.367394 23 6 0 -5.756566 -0.906211 -1.100435 24 6 0 3.952183 -0.572674 0.505850 25 6 0 -2.612491 3.799584 -0.367539 26 6 0 5.139503 -0.612928 1.259015 27 6 0 4.011834 -0.108660 -0.820284 28 6 0 6.346329 -0.200599 0.711978 29 6 0 5.214512 0.305546 -1.377644 30 6 0 6.393543 0.263665 -0.614561 31 6 0 7.637195 0.689616 -1.183059 32 1 0 -1.540538 -2.025550 1.019916 33 1 0 -0.360867 1.019663 1.141210 34 1 0 -1.843046 0.425629 1.926034 35 1 0 -0.159447 -2.148555 -1.712278 36 1 0 -1.805392 -2.721163 -1.370698 37 1 0 -0.415384 -3.517957 -0.613618 38 1 0 -1.053944 1.213280 -1.363784 39 1 0 -2.850314 0.035675 -2.542272 40 1 0 -6.007807 -1.438527 0.982789 41 1 0 -5.257993 -0.342872 -3.110324 42 1 0 -3.505708 2.338465 2.282929 43 1 0 3.105254 -1.444869 3.197203 44 1 0 -2.617592 4.566502 -1.129453 45 1 0 5.127175 -0.974716 2.281514 46 1 0 3.099483 -0.077198 -1.403585 47 1 0 7.255295 -0.237284 1.302345 48 1 0 5.248284 0.662934 -2.401095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674505 4.289147 6.324135 0.000000 5 N 5.155476 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756678 3.149157 4.803146 7 N 6.021460 4.785248 6.616496 2.806311 1.362311 8 N 7.242393 5.023117 6.471794 4.819480 2.199025 9 N 9.387920 12.864184 15.852273 9.568627 11.049841 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743363 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922452 4.124628 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304870 3.629560 3.624870 2.762244 3.700107 18 C 2.554118 6.270159 10.021868 4.438775 5.673240 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041077 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027079 10.194550 5.194385 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646427 11.182986 5.224341 6.605355 25 C 7.163124 5.425278 6.705309 4.054238 2.100062 26 C 4.728746 8.739865 12.489693 6.597831 7.740277 27 C 4.998147 8.071816 11.127370 4.929863 6.662511 28 C 6.106233 10.014289 13.596519 7.515395 8.746074 29 C 6.318846 9.435089 12.351652 6.097006 7.804828 30 C 6.798025 10.334946 13.541570 7.307088 8.782087 31 C 8.226278 11.726466 14.804286 8.530848 10.013246 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351191 3.896486 7.469900 2.607322 2.077614 34 H 3.479480 2.311246 6.368748 3.366586 2.063611 35 H 4.396224 4.980016 6.979491 2.541980 5.225042 36 H 4.791939 3.943352 5.489175 3.115001 5.218917 37 H 3.806172 4.631444 7.103184 3.860227 5.974558 38 H 5.275985 4.630121 6.437657 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340159 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400559 5.207711 2.603270 4.774862 5.498188 42 H 5.944448 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242164 6.758035 44 H 8.098139 6.430048 7.215475 4.652846 3.141583 45 H 4.459172 8.716282 12.725063 7.100025 7.999832 46 H 4.927123 7.453836 10.207525 3.996308 6.003230 47 H 6.805362 10.871613 14.588433 8.555770 9.654717 48 H 7.141163 9.910314 12.472107 6.242348 8.097800 6 7 8 9 10 6 N 0.000000 7 N 5.092944 0.000000 8 N 6.960996 2.263451 0.000000 9 N 7.633808 10.644535 12.618114 0.000000 10 C 3.241956 3.009596 4.532494 10.401300 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571452 2.446578 3.625791 10.413847 1.555442 13 C 4.693938 3.474173 4.460851 11.858899 1.542539 14 C 3.051145 5.430344 7.080864 10.145746 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538684 4.360186 4.740890 12.954652 2.585443 17 C 5.533625 3.768197 4.793576 12.269030 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874683 5.291304 5.304221 14.260787 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052670 2.209458 1.326369 12.226336 3.629876 22 C 2.320389 6.532718 7.997253 7.796429 4.857427 23 C 7.427182 5.450200 5.565720 14.545510 4.347042 24 C 2.462376 6.701632 8.590954 5.409652 5.570888 25 C 6.402503 1.327292 1.358576 11.665149 4.163523 26 C 3.756211 7.885871 9.661986 4.843434 6.866417 27 C 2.839450 6.480843 8.552788 4.846318 5.620757 28 C 4.893072 8.728903 10.569949 3.518428 7.962152 29 C 4.227581 7.478588 9.562803 3.520844 6.912371 30 C 5.089811 8.553523 10.531310 2.596289 7.990032 31 C 6.487951 9.676616 11.657082 1.164055 9.307704 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939004 2.744145 4.173227 9.430020 2.165857 34 H 4.053190 3.318418 3.932469 11.099050 2.198739 35 H 2.828067 5.331559 7.221396 9.366150 2.847007 36 H 4.087958 5.565906 7.049714 11.111857 2.785796 37 H 3.283496 6.432253 8.038265 10.195724 3.518522 38 H 3.792508 1.953237 4.091460 9.708056 1.947488 39 H 5.314218 3.612970 5.022448 11.577090 2.721304 40 H 7.601181 6.123009 5.855581 15.093997 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728106 42 H 6.404358 3.239096 2.153025 12.839027 4.034267 43 H 3.363297 7.400126 8.748579 7.766497 5.879980 44 H 7.109495 2.106055 2.153214 11.817495 5.001005 45 H 4.119141 8.311767 9.931374 5.643724 7.164717 46 H 2.457541 5.733789 7.892200 5.664618 4.833901 47 H 5.859466 9.680577 11.444023 3.498973 8.943343 48 H 4.855322 7.600371 9.746072 3.503353 7.231542 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464791 5.945960 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570852 7.078801 5.361259 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719152 8.380028 6.637855 4.749050 27 C 5.236288 5.802942 7.086079 5.412144 4.131906 28 C 7.387364 7.839138 9.482208 7.717025 5.997788 29 C 6.600960 7.066833 8.355931 6.687393 5.520416 30 C 7.570068 7.998907 9.479706 7.746393 6.328626 31 C 8.947102 9.318945 10.779571 9.056312 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515190 7.241889 5.806919 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023936 45 H 6.384114 6.908398 8.652137 6.941529 4.881673 46 H 4.580851 5.195602 6.237621 4.655222 3.721043 47 H 8.327870 8.745779 10.467571 8.690557 6.895511 48 H 7.060711 7.487725 8.599295 7.017339 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351852 6.842028 4.575434 5.043268 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944123 7.846501 1.474391 9.300365 9.217794 25 C 4.958073 4.416047 7.272917 5.643123 5.158447 26 C 9.162700 9.209861 2.517859 10.531898 10.577110 27 C 8.139449 7.623187 2.489687 9.449134 9.000412 28 C 10.357494 10.204012 3.790169 11.720521 11.585676 29 C 9.460894 8.792234 3.771919 10.754314 10.160370 30 C 10.499837 10.025136 4.287570 11.830209 11.404832 31 C 11.846393 11.243932 5.719788 13.163006 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633942 5.486129 5.771187 34 H 2.901522 4.137678 4.799442 4.180260 5.132820 35 H 4.584568 3.871474 4.123188 5.608477 5.025926 36 H 3.394623 3.027932 5.370847 4.179790 3.874200 37 H 4.565794 4.654326 4.315315 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115007 4.422411 5.399646 43 H 7.615020 8.389430 2.218653 8.954001 9.638163 44 H 5.849424 4.976866 7.979399 6.433922 5.629768 45 H 9.290106 9.603850 2.749800 10.659830 10.943767 46 H 7.375217 6.662182 2.676662 8.641622 8.029254 47 H 11.289972 11.234783 4.665171 12.660984 12.614668 48 H 9.795732 8.869736 4.638924 11.036217 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810182 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706737 7.935641 0.000000 26 C 8.869759 3.039275 11.152459 1.406630 9.066938 27 C 7.939234 3.786041 9.804907 1.406236 7.704611 28 C 9.890533 4.425342 12.258172 2.431638 9.870526 29 C 9.062498 4.970901 11.041274 2.431521 8.630793 30 C 9.985178 5.236778 12.215966 2.813365 9.678450 31 C 11.202465 6.645393 13.488748 4.245599 10.742115 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873199 6.152034 4.641295 3.882537 34 H 2.657526 4.649737 5.123373 6.049645 4.151638 35 H 6.444826 4.885108 5.765892 4.930415 6.573135 36 H 6.206223 5.795376 4.356474 6.425504 6.646644 37 H 7.052225 4.632260 5.965436 5.385493 7.644229 38 H 3.708629 5.720071 5.164905 5.634400 3.179708 39 H 4.730821 7.339375 3.378217 7.478977 4.353508 40 H 5.083578 8.537883 2.164787 10.008925 6.386655 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996297 5.200138 8.200785 3.155580 43 H 7.676960 1.079826 9.863656 2.953200 8.538400 44 H 3.141188 8.543644 6.309088 8.499841 1.081065 45 H 9.046935 2.742508 11.397284 2.166847 9.471739 46 H 7.322327 4.049256 8.899931 2.149077 6.980650 47 H 10.751640 5.085441 13.248748 3.414299 10.791571 48 H 9.367391 5.911784 11.191991 3.414225 8.704350 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432234 32 H 6.831955 6.155455 8.101107 7.537440 8.417937 33 H 5.738754 4.923523 6.830795 6.159500 7.019709 34 H 7.090804 6.489017 8.302527 7.793448 8.621035 35 H 6.266227 4.728256 7.210872 5.917265 7.068626 36 H 7.719560 6.400644 8.783014 7.644610 8.758052 37 H 6.542379 5.591625 7.647407 6.848258 7.788592 38 H 6.969426 5.263556 7.814850 6.333854 7.545076 39 H 8.871733 7.076379 9.758289 8.152950 9.445472 40 H 11.181254 10.267075 12.418957 11.599736 12.619131 41 H 11.281488 9.551378 12.218450 10.634659 11.931262 42 H 9.192323 8.493043 10.294531 9.673406 10.521189 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628282 8.118006 10.318333 8.919596 9.999004 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335476 3.267974 0.000000 34 H 9.980537 2.630748 1.779236 0.000000 35 H 8.314020 3.063891 4.268555 4.764267 0.000000 36 H 10.041468 2.503809 4.731819 4.557648 1.775864 37 H 9.103405 2.482274 4.865428 4.903052 1.774210 38 H 8.708776 4.050780 2.606307 3.473611 3.496213 39 H 10.595421 4.318952 4.553418 4.597000 3.563778 40 H 13.978769 4.505827 6.160822 4.659402 6.478491 41 H 13.079230 5.806011 6.626755 6.133299 5.586608 42 H 11.785418 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163444 4.723878 5.440616 5.937714 44 H 10.963293 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866896 5.949491 7.118378 6.728792 46 H 4.607328 5.585627 4.433182 5.980617 3.873814 47 H 2.679967 8.980218 7.720868 9.143754 8.229174 48 H 2.681645 8.063458 6.643625 8.310675 6.133718 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172476 4.719840 2.450006 0.000000 40 H 4.984410 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386552 4.713442 43 H 6.827085 5.587034 6.720661 8.402522 9.378250 44 H 7.336752 8.394897 3.707292 4.751696 7.212177 45 H 8.028026 6.750542 7.502116 9.377106 11.220055 46 H 5.572202 4.981683 4.349468 6.058831 9.512662 47 H 9.767848 8.559967 8.846232 10.815679 13.321223 48 H 7.891019 7.263061 6.410692 8.124080 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671658 0.000000 44 H 5.915871 4.171001 9.359888 0.000000 45 H 11.718483 9.246828 2.268853 10.115395 0.000000 46 H 8.534105 7.940677 4.799771 7.370485 4.300816 47 H 13.268955 11.108339 4.719278 11.245617 2.455906 48 H 10.578115 10.068757 6.354238 8.872820 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92800 -24.73010 -24.71806 -19.15277 -14.43954 Alpha occ. eigenvalues -- -14.37761 -14.34679 -14.33897 -14.33840 -10.29347 Alpha occ. eigenvalues -- -10.28971 -10.27944 -10.26821 -10.26782 -10.25024 Alpha occ. eigenvalues -- -10.24969 -10.24236 -10.23797 -10.23359 -10.23304 Alpha occ. eigenvalues -- -10.22463 -10.22294 -10.21764 -10.21595 -10.21538 Alpha occ. eigenvalues -- -10.21251 -10.21195 -10.21133 -10.20639 -10.20544 Alpha occ. eigenvalues -- -10.18359 -7.98926 -5.95303 -5.94948 -5.94666 Alpha occ. eigenvalues -- -1.23778 -1.23006 -1.09449 -1.03676 -0.97848 Alpha occ. eigenvalues -- -0.91825 -0.90954 -0.88196 -0.87840 -0.85821 Alpha occ. eigenvalues -- -0.82764 -0.81178 -0.80036 -0.77537 -0.76891 Alpha occ. eigenvalues -- -0.76736 -0.74952 -0.73176 -0.67687 -0.65971 Alpha occ. eigenvalues -- -0.64296 -0.64226 -0.64137 -0.62900 -0.61218 Alpha occ. eigenvalues -- -0.60459 -0.59266 -0.56890 -0.56216 -0.55098 Alpha occ. eigenvalues -- -0.54515 -0.53946 -0.52313 -0.51982 -0.50304 Alpha occ. eigenvalues -- -0.49844 -0.48887 -0.48061 -0.47807 -0.46934 Alpha occ. eigenvalues -- -0.46797 -0.46093 -0.45628 -0.45064 -0.44656 Alpha occ. eigenvalues -- -0.44231 -0.43888 -0.43691 -0.43345 -0.42900 Alpha occ. eigenvalues -- -0.41782 -0.40737 -0.40246 -0.39605 -0.39157 Alpha occ. eigenvalues -- -0.38180 -0.37752 -0.37339 -0.36981 -0.36770 Alpha occ. eigenvalues -- -0.36534 -0.36264 -0.36087 -0.35353 -0.35038 Alpha occ. eigenvalues -- -0.33287 -0.32899 -0.30603 -0.30101 -0.29498 Alpha occ. eigenvalues -- -0.29228 -0.28603 -0.27989 -0.27568 -0.27259 Alpha occ. eigenvalues -- -0.26840 -0.25410 -0.23230 Alpha virt. eigenvalues -- -0.06686 -0.03519 -0.02171 -0.01786 -0.01197 Alpha virt. eigenvalues -- -0.00884 0.00326 0.03317 0.03336 0.03799 Alpha virt. eigenvalues -- 0.07157 0.07660 0.08991 0.09864 0.10406 Alpha virt. eigenvalues -- 0.11344 0.11590 0.11824 0.12700 0.13558 Alpha virt. eigenvalues -- 0.13663 0.14011 0.14249 0.14516 0.15632 Alpha virt. eigenvalues -- 0.16136 0.16353 0.16748 0.17152 0.17588 Alpha virt. eigenvalues -- 0.17907 0.18865 0.18900 0.20020 0.20257 Alpha virt. eigenvalues -- 0.20524 0.21190 0.21736 0.22725 0.23370 Alpha virt. eigenvalues -- 0.23992 0.24365 0.24993 0.25879 0.26799 Alpha virt. eigenvalues -- 0.28148 0.29140 0.29344 0.30197 0.31185 Alpha virt. eigenvalues -- 0.32258 0.32441 0.33366 0.34297 0.35477 Alpha virt. eigenvalues -- 0.36292 0.37102 0.37530 0.39083 0.39886 Alpha virt. eigenvalues -- 0.41943 0.42636 0.43491 0.43777 0.46954 Alpha virt. eigenvalues -- 0.47669 0.48651 0.49186 0.49734 0.50380 Alpha virt. eigenvalues -- 0.50921 0.51291 0.51397 0.52077 0.53032 Alpha virt. eigenvalues -- 0.53112 0.53501 0.53616 0.54000 0.55277 Alpha virt. eigenvalues -- 0.55767 0.55994 0.56210 0.56934 0.57228 Alpha virt. eigenvalues -- 0.57559 0.57837 0.58103 0.58552 0.59276 Alpha virt. eigenvalues -- 0.59393 0.59642 0.60360 0.61074 0.61171 Alpha virt. eigenvalues -- 0.62361 0.63053 0.63468 0.64049 0.64358 Alpha virt. eigenvalues -- 0.64408 0.64881 0.65105 0.65907 0.66308 Alpha virt. eigenvalues -- 0.67087 0.68238 0.69790 0.69983 0.70964 Alpha virt. eigenvalues -- 0.71924 0.72315 0.72924 0.73409 0.74339 Alpha virt. eigenvalues -- 0.75589 0.76135 0.77043 0.77104 0.77563 Alpha virt. eigenvalues -- 0.77972 0.78319 0.78674 0.79222 0.79612 Alpha virt. eigenvalues -- 0.80340 0.80788 0.81167 0.81539 0.82006 Alpha virt. eigenvalues -- 0.82450 0.82986 0.83608 0.84248 0.84763 Alpha virt. eigenvalues -- 0.85614 0.86107 0.86405 0.86868 0.87124 Alpha virt. eigenvalues -- 0.87525 0.88056 0.88606 0.89031 0.90191 Alpha virt. eigenvalues -- 0.91198 0.92124 0.92816 0.93430 0.93937 Alpha virt. eigenvalues -- 0.94331 0.94791 0.96098 0.96738 0.97383 Alpha virt. eigenvalues -- 0.97699 0.98279 0.99168 1.00343 1.01020 Alpha virt. eigenvalues -- 1.02334 1.03761 1.04159 1.05827 1.07732 Alpha virt. eigenvalues -- 1.09541 1.10627 1.11448 1.11957 1.12962 Alpha virt. eigenvalues -- 1.13879 1.14290 1.15399 1.16060 1.16577 Alpha virt. eigenvalues -- 1.17590 1.18154 1.19827 1.20639 1.21061 Alpha virt. eigenvalues -- 1.21796 1.22473 1.24579 1.25534 1.26506 Alpha virt. eigenvalues -- 1.26859 1.27319 1.29424 1.29687 1.31483 Alpha virt. eigenvalues -- 1.31711 1.32795 1.33596 1.34444 1.35026 Alpha virt. eigenvalues -- 1.35202 1.36330 1.36566 1.36913 1.37265 Alpha virt. eigenvalues -- 1.37892 1.38113 1.38592 1.39780 1.40387 Alpha virt. eigenvalues -- 1.41421 1.42501 1.42848 1.43495 1.44603 Alpha virt. eigenvalues -- 1.45606 1.46454 1.47230 1.48042 1.48984 Alpha virt. eigenvalues -- 1.50399 1.50907 1.52550 1.52840 1.54603 Alpha virt. eigenvalues -- 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0.000000 0.000000 -0.000000 2 F -0.000000 0.000001 -0.000020 -0.000483 0.000001 0.000249 3 F 0.000000 0.000000 -0.000022 -0.001763 -0.001110 0.000000 4 O 0.000211 0.281467 0.021716 0.000000 0.000003 0.000002 5 N 0.000001 -0.008299 0.000052 0.000000 -0.000001 -0.044466 6 N -0.000352 0.000027 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.058596 0.000061 0.000000 -0.000001 0.003470 8 N 0.000000 0.000329 -0.000000 0.000000 0.000000 -0.031624 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004389 -0.029072 -0.014320 -0.000085 -0.000096 -0.000001 11 C -0.029581 0.005947 0.000042 0.000002 0.000001 0.000007 12 C -0.000065 -0.009145 0.000571 0.000002 0.000001 0.001365 13 C 0.000035 0.000146 -0.038549 0.005689 0.003953 0.000031 14 C 0.378781 0.000026 0.000350 0.000000 -0.000001 -0.000000 15 C -0.002121 0.000055 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000046 0.000032 0.005826 -0.031767 0.000276 0.000168 17 C 0.000002 0.000410 0.363913 -0.000152 -0.034439 -0.000000 18 C -0.000060 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000148 0.355147 0.006163 -0.000007 20 C 0.000001 -0.000056 -0.033644 0.005958 0.366300 0.000002 21 C 0.000000 0.001275 0.000000 0.000001 -0.000000 0.388541 22 C -0.000071 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003402 -0.031563 -0.036310 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000663 0.000010 -0.000000 0.000000 0.005483 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 -0.004365 -0.000200 -0.000024 0.000003 0.000000 -0.000003 33 H -0.000001 0.000555 -0.000022 -0.000000 -0.000000 -0.000055 34 H -0.000006 0.000089 -0.000043 -0.000001 0.000000 0.002114 35 H -0.028735 -0.000167 0.000038 0.000000 -0.000000 -0.000000 36 H -0.029360 -0.000048 0.000028 -0.000001 -0.000003 -0.000000 37 H 0.597511 0.000003 0.000008 -0.000000 0.000000 0.000000 38 H 0.000003 0.364519 -0.000104 -0.000000 0.000001 -0.000021 39 H 0.000008 -0.000104 0.573419 0.000011 -0.005279 -0.000000 40 H -0.000000 -0.000000 0.000011 0.568367 -0.000127 0.000003 41 H 0.000000 0.000001 -0.005279 -0.000127 0.580936 -0.000000 42 H 0.000000 -0.000021 -0.000000 0.000003 -0.000000 0.521419 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 -0.000137 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000006 -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 -0.031780 0.000000 -0.000030 0.000143 -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 0.000290 -0.000000 -0.000000 5 N 0.000000 0.005282 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004573 -0.000000 -0.000013 0.018257 0.000001 -0.000002 7 N 0.000000 -0.049732 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.042025 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000581 0.000551 10 C 0.000000 0.000003 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000001 -0.000145 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 0.000002 -0.000000 -0.000000 15 C 0.002233 -0.000000 -0.000001 -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 -0.004303 0.000000 -0.012807 -0.012533 -0.000180 -0.000177 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 0.005997 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.355366 -0.000000 0.005202 0.000665 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007298 0.000000 -0.035340 -0.040164 0.003056 0.003243 25 C 0.000000 0.399157 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002782 -0.000000 0.364435 0.005218 -0.032025 0.000585 27 C -0.000242 0.000000 0.005511 0.369557 0.000616 -0.031832 28 C 0.000099 0.000000 -0.037111 0.000495 0.372298 0.004578 29 C 0.000003 -0.000000 0.000546 -0.038236 0.004525 0.373434 30 C -0.000000 -0.000000 0.003815 0.003886 -0.040865 -0.042125 31 C 0.000000 0.000000 -0.000230 -0.000201 -0.006574 -0.006794 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000023 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 0.000159 -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 0.000006 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 -0.000137 -0.000000 -0.000000 0.000000 0.000000 43 H 0.522218 -0.000000 0.002290 -0.000011 -0.000001 0.000000 44 H -0.000000 0.546006 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002290 -0.000000 0.603350 -0.000150 -0.005334 0.000016 46 H -0.000011 -0.000000 -0.000150 0.567849 0.000015 -0.005081 47 H -0.000001 0.000000 -0.005334 0.000015 0.580068 -0.000153 48 H 0.000000 0.000000 0.000016 -0.005081 -0.000153 0.579002 Mulliken charges: 1 1 S 0.246547 2 F -0.304388 3 F -0.295413 4 O -0.579008 5 N -0.259531 6 N -0.454439 7 N -0.319569 8 N -0.478643 9 N -0.509232 10 C 0.249195 11 C -0.098386 12 C -0.071610 13 C 0.030629 14 C -0.311585 15 C 0.063838 16 C 0.314755 17 C -0.126079 18 C 0.259754 19 C -0.192503 20 C -0.140991 21 C 0.283151 22 C -0.340521 23 C 0.358852 24 C 0.095764 25 C 0.233005 26 C -0.132005 27 C -0.121945 28 C -0.091723 29 C -0.085982 30 C 0.098629 31 C 0.246253 32 H 0.119068 33 H 0.163538 34 H 0.144619 35 H 0.143565 36 H 0.114666 37 H 0.112372 38 H 0.334300 39 H 0.122455 40 H 0.130760 41 H 0.119730 42 H 0.153462 43 H 0.154113 44 H 0.135605 45 H 0.105849 46 H 0.130354 47 H 0.123967 48 H 0.124754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.246547 2 F -0.304388 3 F -0.295413 4 O -0.244708 5 N -0.259531 6 N -0.454439 7 N -0.319569 8 N -0.478643 9 N -0.509232 10 C 0.249195 11 C 0.020682 12 C 0.236548 13 C 0.030629 14 C 0.059019 15 C 0.063838 16 C 0.314755 17 C -0.003625 18 C 0.259754 19 C -0.061743 20 C -0.021261 21 C 0.436614 22 C -0.186409 23 C 0.358852 24 C 0.095764 25 C 0.368610 26 C -0.026155 27 C 0.008409 28 C 0.032244 29 C 0.038772 30 C 0.098629 31 C 0.246253 Electronic spatial extent (au): = 17538.6825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9000 Y= -2.9909 Z= 4.4103 Tot= 7.2392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.3770 YY= -190.1456 ZZ= -168.6246 XY= -5.8457 XZ= 23.7284 YZ= -5.0899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6613 YY= 11.5701 ZZ= 33.0911 XY= -5.8457 XZ= 23.7284 YZ= -5.0899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -576.1619 YYY= 11.7440 ZZZ= -44.4567 XYY= 11.2165 XXY= -135.4164 XXZ= 203.0865 XZZ= -27.5010 YZZ= 16.6857 YYZ= -37.5917 XYZ= 23.3799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25240.6047 YYYY= -3107.3158 ZZZZ= -1965.7997 XXXY= -764.1706 XXXZ= 1499.3012 YYYX= 331.0004 YYYZ= 56.9836 ZZZX= 6.2068 ZZZY= 167.1073 XXYY= -3911.2674 XXZZ= -3397.7319 YYZZ= -832.1669 XXYZ= 104.1940 YYXZ= 51.2612 ZZXY= -51.1713 N-N= 3.077186308701D+03 E-N=-1.035530105788D+04 KE= 1.781567843581D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0.7542729 021,-1.7972996883,2.573573217\F,-3.572541596,-1.0984260692,1.758828430 9\F,-7.0549254297,-1.1171237544,-1.3931801316\O,-0.8817162597,0.252797 027,-1.2957474855\N,-2.1019875118,2.0620330997,0.6957407613\N,1.546508 6442,-1.0293185481,0.2460347273\N,-1.7841730698,2.7642150871,-0.427569 3688\N,-3.4318528155,3.8132483395,0.7160609101\N,8.6484478037,1.035952 0601,-1.6439760087\C,-1.5683226564,-0.2253293448,-0.1560887038\C,-0.89 54539645,-1.5862274802,0.253975788\C,-1.4223826229,0.8083419249,0.9970 049903\C,-3.0569193862,-0.4680121771,-0.4795247042\C,-0.8147734971,-2. 5541953578,-0.9408018671\C,0.4748410926,-1.4147559735,0.8698170693\C,- 3.9855825218,-0.8891181323,0.4769620869\C,-3.5491524147,-0.2793246811, -1.777021402\C,2.6588773639,-1.0006284607,1.0698061138\C,-5.3275275421 ,-1.114229583,0.2050468159\C,-4.8885279061,-0.4921997404,-2.1024241357 \C,-3.0858957125,2.7045854242,1.3567133795\C,2.4168849387,-1.384965053 5,2.3673939749\C,-5.7565660063,-0.9062107333,-1.1004349118\C,3.9521826 093,-0.5726741896,0.5058497907\C,-2.6124911709,3.7995838198,-0.3675391 87\C,5.1395030594,-0.6129284641,1.2590150058\C,4.0118335953,-0.1086601 499,-0.8202844235\C,6.3463286929,-0.2005993814,0.7119782471\C,5.214511 573,0.3055457732,-1.3776444314\C,6.3935430271,0.2636653186,-0.61456061 53\C,7.6371953088,0.6896163056,-1.1830589168\H,-1.5405376289,-2.025549 8872,1.0199163186\H,-0.360867025,1.0196627129,1.1412096166\H,-1.843045 771,0.4256286449,1.9260337555\H,-0.1594473373,-2.148554701,-1.71227790 26\H,-1.8053921937,-2.72116272,-1.3706977655\H,-0.4153842848,-3.517957 1078,-0.6136179653\H,-1.0539440265,1.2132795384,-1.3637838749\H,-2.850 3136864,0.0356752641,-2.5422723132\H,-6.0078074234,-1.4385269173,0.982 7887644\H,-5.2579928385,-0.3428717557,-3.1103243742\H,-3.5057079949,2. 3384649042,2.2829287099\H,3.1052542733,-1.4448687246,3.1972029497\H,-2 .6175921597,4.5665024837,-1.1294525379\H,5.1271745887,-0.974716264,2.2 815137637\H,3.0994831321,-0.0771979766,-1.4035845303\H,7.2552945442,-0 .237284213,1.3023449067\H,5.248284305,0.662933502,-2.4010945367\\Versi on=ES64L-G16RevA.03\HF=-1795.4354979\RMSD=7.358e-09\RMSF=6.950e-07\Dip ole=-1.9278117,-1.1767231,1.7351287\Quadrupole=-33.2045548,8.6021164,2 4.6024384,-4.3461579,17.6414923,-3.7841919\PG=C01 [X(C22H17F2N5O1S1)]\ \@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 11 hours 28 minutes 30.4 seconds. Elapsed time: 0 days 2 hours 52 minutes 20.0 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 09:39:37 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-6108.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7542729021,-1.7972996883,2.573573217 F,0,-3.572541596,-1.0984260692,1.7588284309 F,0,-7.0549254297,-1.1171237544,-1.3931801316 O,0,-0.8817162597,0.252797027,-1.2957474855 N,0,-2.1019875118,2.0620330997,0.6957407613 N,0,1.5465086442,-1.0293185481,0.2460347273 N,0,-1.7841730698,2.7642150871,-0.4275693688 N,0,-3.4318528155,3.8132483395,0.7160609101 N,0,8.6484478037,1.0359520601,-1.6439760087 C,0,-1.5683226564,-0.2253293448,-0.1560887038 C,0,-0.8954539645,-1.5862274802,0.253975788 C,0,-1.4223826229,0.8083419249,0.9970049903 C,0,-3.0569193862,-0.4680121771,-0.4795247042 C,0,-0.8147734971,-2.5541953578,-0.9408018671 C,0,0.4748410926,-1.4147559735,0.8698170693 C,0,-3.9855825218,-0.8891181323,0.4769620869 C,0,-3.5491524147,-0.2793246811,-1.777021402 C,0,2.6588773639,-1.0006284607,1.0698061138 C,0,-5.3275275421,-1.114229583,0.2050468159 C,0,-4.8885279061,-0.4921997404,-2.1024241357 C,0,-3.0858957125,2.7045854242,1.3567133795 C,0,2.4168849387,-1.3849650535,2.3673939749 C,0,-5.7565660063,-0.9062107333,-1.1004349118 C,0,3.9521826093,-0.5726741896,0.5058497907 C,0,-2.6124911709,3.7995838198,-0.367539187 C,0,5.1395030594,-0.6129284641,1.2590150058 C,0,4.0118335953,-0.1086601499,-0.8202844235 C,0,6.3463286929,-0.2005993814,0.7119782471 C,0,5.214511573,0.3055457732,-1.3776444314 C,0,6.3935430271,0.2636653186,-0.6145606153 C,0,7.6371953088,0.6896163056,-1.1830589168 H,0,-1.5405376289,-2.0255498872,1.0199163186 H,0,-0.360867025,1.0196627129,1.1412096166 H,0,-1.843045771,0.4256286449,1.9260337555 H,0,-0.1594473373,-2.148554701,-1.7122779026 H,0,-1.8053921937,-2.72116272,-1.3706977655 H,0,-0.4153842848,-3.5179571078,-0.6136179653 H,0,-1.0539440265,1.2132795384,-1.3637838749 H,0,-2.8503136864,0.0356752641,-2.5422723132 H,0,-6.0078074234,-1.4385269173,0.9827887644 H,0,-5.2579928385,-0.3428717557,-3.1103243742 H,0,-3.5057079949,2.3384649042,2.2829287099 H,0,3.1052542733,-1.4448687246,3.1972029497 H,0,-2.6175921597,4.5665024837,-1.1294525379 H,0,5.1271745887,-0.974716264,2.2815137637 H,0,3.0994831321,-0.0771979766,-1.4035845303 H,0,7.2552945442,-0.237284213,1.3023449067 H,0,5.248284305,0.662933502,-2.4010945367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7684 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7253 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3629 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3476 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4138 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9782 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3623 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4575 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3483 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2985 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3845 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3273 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3264 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3586 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1641 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5726 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5554 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5398 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5121 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0935 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0919 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0893 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3981 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4005 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0905 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0927 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0933 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3876 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3947 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3748 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4744 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3898 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3888 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0808 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4066 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4062 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0811 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3877 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0847 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3888 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0833 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4062 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0845 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4051 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0846 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4322 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.1657 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.6155 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.332 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.198 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.456 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.5455 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6614 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6818 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1615 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1033 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6615 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9773 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3564 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5201 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.3527 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.3175 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1354 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.8664 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.7745 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.1505 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.0019 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.308 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3634 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5258 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2567 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.3171 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.0215 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8131 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1644 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.2788 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7214 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9422 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8632 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6678 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3127 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3673 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.7347 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.8686 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.236 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9024 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8616 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.217 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8372 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9442 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.4801 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8946 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.625 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2793 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0203 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7004 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.5155 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5551 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9294 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6038 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8287 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.5664 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.44 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6115 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9481 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5586 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4797 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9615 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.8235 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.584 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5925 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8533 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6314 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5147 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9638 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3109 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.7243 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9057 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7912 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.303 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9447 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2827 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7723 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9898 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2625 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7477 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6032 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1178 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.279 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9428 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9746 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3612 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5018 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2168 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.5766 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.6678 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -40.6315 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.1764 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.7303 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.0446 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.9833 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.6637 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.3976 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.4962 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.8568 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.9181 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.232 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8744 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.8424 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.5152 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3991 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.4268 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2308 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5587 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3104 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9627 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3914 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.9827 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4457 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8332 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.1722 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.288 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.3909 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.6432 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.1829 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.1382 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.8211 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.7187 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.3975 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.1914 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.3279 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.6392 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.5403 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.9405 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.3709 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.702 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.2212 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.4674 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.2701 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.1065 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.9085 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.7149 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.2988 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.0778 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5476 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0023 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.6469 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.8335 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.6166 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.972 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8336 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.6166 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.0281 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.6328 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.4736 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.1046 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.789 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.0933 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.8002 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0435 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9166 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6832 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2769 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8939 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3482 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2457 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8522 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1594 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1088 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8796 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0539 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9996 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4825 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4633 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0482 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.7232 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8186 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0472 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.2916 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.76 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.9471 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.0013 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9967 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.1043 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0084 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9074 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9717 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1302 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0817 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8164 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.7348 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.6314 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2142 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.4197 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.7762 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1077 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1739 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9422 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1113 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9367 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.5282 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2971 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0315 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9108 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9137 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0286 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0352 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9742 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.791 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.148 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0748 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9862 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9827 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0437 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 0.754273 -1.797300 2.573573 2 9 0 -3.572542 -1.098426 1.758828 3 9 0 -7.054925 -1.117124 -1.393180 4 8 0 -0.881716 0.252797 -1.295747 5 7 0 -2.101988 2.062033 0.695741 6 7 0 1.546509 -1.029319 0.246035 7 7 0 -1.784173 2.764215 -0.427569 8 7 0 -3.431853 3.813248 0.716061 9 7 0 8.648448 1.035952 -1.643976 10 6 0 -1.568323 -0.225329 -0.156089 11 6 0 -0.895454 -1.586227 0.253976 12 6 0 -1.422383 0.808342 0.997005 13 6 0 -3.056919 -0.468012 -0.479525 14 6 0 -0.814773 -2.554195 -0.940802 15 6 0 0.474841 -1.414756 0.869817 16 6 0 -3.985583 -0.889118 0.476962 17 6 0 -3.549152 -0.279325 -1.777021 18 6 0 2.658877 -1.000628 1.069806 19 6 0 -5.327528 -1.114230 0.205047 20 6 0 -4.888528 -0.492200 -2.102424 21 6 0 -3.085896 2.704585 1.356713 22 6 0 2.416885 -1.384965 2.367394 23 6 0 -5.756566 -0.906211 -1.100435 24 6 0 3.952183 -0.572674 0.505850 25 6 0 -2.612491 3.799584 -0.367539 26 6 0 5.139503 -0.612928 1.259015 27 6 0 4.011834 -0.108660 -0.820284 28 6 0 6.346329 -0.200599 0.711978 29 6 0 5.214512 0.305546 -1.377644 30 6 0 6.393543 0.263665 -0.614561 31 6 0 7.637195 0.689616 -1.183059 32 1 0 -1.540538 -2.025550 1.019916 33 1 0 -0.360867 1.019663 1.141210 34 1 0 -1.843046 0.425629 1.926034 35 1 0 -0.159447 -2.148555 -1.712278 36 1 0 -1.805392 -2.721163 -1.370698 37 1 0 -0.415384 -3.517957 -0.613618 38 1 0 -1.053944 1.213280 -1.363784 39 1 0 -2.850314 0.035675 -2.542272 40 1 0 -6.007807 -1.438527 0.982789 41 1 0 -5.257993 -0.342872 -3.110324 42 1 0 -3.505708 2.338465 2.282929 43 1 0 3.105254 -1.444869 3.197203 44 1 0 -2.617592 4.566502 -1.129453 45 1 0 5.127175 -0.974716 2.281514 46 1 0 3.099483 -0.077198 -1.403585 47 1 0 7.255295 -0.237284 1.302345 48 1 0 5.248284 0.662934 -2.401095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457977 0.000000 3 F 8.785292 4.697074 0.000000 4 O 4.674505 4.289147 6.324135 0.000000 5 N 5.155476 3.644336 6.245176 2.954390 0.000000 6 N 2.575824 5.338351 8.756678 3.149157 4.803146 7 N 6.021460 4.785248 6.616496 2.806311 1.362311 8 N 7.242393 5.023117 6.471794 4.819480 2.199025 9 N 9.387920 12.864184 15.852273 9.568627 11.049841 10 C 3.913642 2.906217 5.694603 1.413809 2.498487 11 C 2.854239 3.109555 6.393142 2.404962 3.867904 12 C 3.743363 2.973100 6.414510 2.420261 1.457520 13 C 5.060988 2.381914 4.152128 2.432549 2.948605 14 C 3.922452 4.124628 6.419448 2.830137 5.064065 15 C 1.768391 4.155925 7.868108 3.051336 4.331098 16 C 5.261825 1.362936 3.601428 3.752393 3.507861 17 C 6.304870 3.629560 3.624870 2.762244 3.700107 18 C 2.554118 6.270159 10.021868 4.438775 5.673240 19 C 6.562378 2.344027 2.353347 4.887370 4.553409 20 C 7.443752 4.124149 2.363649 4.154550 4.703046 21 C 6.041077 3.855051 6.157968 4.231456 1.348271 22 C 1.725343 6.027079 10.194550 5.194385 5.924224 23 C 7.528838 3.603095 1.347561 5.014539 5.039113 24 C 4.000227 7.646427 11.182986 5.224341 6.605355 25 C 7.163124 5.425278 6.705309 4.054238 2.100062 26 C 4.728746 8.739865 12.489693 6.597831 7.740277 27 C 4.998147 8.071816 11.127370 4.929863 6.662511 28 C 6.106233 10.014289 13.596519 7.515395 8.746074 29 C 6.318846 9.435089 12.351652 6.097006 7.804828 30 C 6.798025 10.334946 13.541570 7.307088 8.782087 31 C 8.226278 11.726466 14.804286 8.530848 10.013246 32 H 2.780666 2.352571 6.087425 3.314696 4.138677 33 H 3.351191 3.896486 7.469900 2.607322 2.077614 34 H 3.479480 2.311246 6.368748 3.366586 2.063611 35 H 4.396224 4.980016 6.979491 2.541980 5.225042 36 H 4.791939 3.943352 5.489175 3.115001 5.218917 37 H 3.806172 4.631444 7.103184 3.860227 5.974558 38 H 5.275985 4.630121 6.437657 0.978171 2.461792 39 H 6.521098 4.506358 4.508671 2.340159 3.892409 40 H 6.955936 2.578454 2.616292 5.859105 5.252785 41 H 8.400559 5.207711 2.603270 4.774862 5.498188 42 H 5.944448 3.477264 6.168615 4.903291 2.136823 43 H 2.457689 6.839730 11.153846 6.242164 6.758035 44 H 8.098139 6.430048 7.215475 4.652846 3.141583 45 H 4.459172 8.716282 12.725063 7.100025 7.999832 46 H 4.927123 7.453836 10.207525 3.996308 6.003230 47 H 6.805362 10.871613 14.588433 8.555770 9.654717 48 H 7.141163 9.910314 12.472107 6.242348 8.097800 6 7 8 9 10 6 N 0.000000 7 N 5.092944 0.000000 8 N 6.960996 2.263451 0.000000 9 N 7.633808 10.644535 12.618114 0.000000 10 C 3.241956 3.009596 4.532494 10.401300 0.000000 11 C 2.504674 4.492291 5.983409 10.077902 1.572561 12 C 3.571452 2.446578 3.625791 10.413847 1.555442 13 C 4.693938 3.474173 4.460851 11.858899 1.542539 14 C 3.051145 5.430344 7.080864 10.145746 2.570453 15 C 1.298514 4.924445 6.528241 8.895672 2.577157 16 C 5.538684 4.360186 4.740890 12.954652 2.585443 17 C 5.533625 3.768197 4.793576 12.269030 2.560083 18 C 1.384481 6.013059 7.771457 6.883838 4.469130 19 C 6.874683 5.291304 5.304221 14.260787 3.879714 20 C 6.871204 4.800666 5.348144 13.630669 3.857876 21 C 6.052670 2.209458 1.326369 12.226336 3.629876 22 C 2.320389 6.532718 7.997253 7.796429 4.857427 23 C 7.427182 5.450200 5.565720 14.545510 4.347042 24 C 2.462376 6.701632 8.590954 5.409652 5.570888 25 C 6.402503 1.327292 1.358576 11.665149 4.163523 26 C 3.756211 7.885871 9.661986 4.843434 6.866417 27 C 2.839450 6.480843 8.552788 4.846318 5.620757 28 C 4.893072 8.728903 10.569949 3.518428 7.962152 29 C 4.227581 7.478588 9.562803 3.520844 6.912371 30 C 5.089811 8.553523 10.531310 2.596289 7.990032 31 C 6.487951 9.676616 11.657082 1.164055 9.307704 32 H 3.334850 5.009633 6.144995 10.967431 2.150478 33 H 2.939004 2.744145 4.173227 9.430020 2.165857 34 H 4.053190 3.318418 3.932469 11.099050 2.198739 35 H 2.828067 5.331559 7.221396 9.366150 2.847007 36 H 4.087958 5.565906 7.049714 11.111857 2.785796 37 H 3.283496 6.432253 8.038265 10.195724 3.518522 38 H 3.792508 1.953237 4.091460 9.708056 1.947488 39 H 5.314218 3.612970 5.022448 11.577090 2.721304 40 H 7.601181 6.123009 5.855581 15.093997 4.741088 41 H 7.618241 5.377600 5.937116 14.051350 4.728106 42 H 6.404358 3.239096 2.153025 12.839027 4.034267 43 H 3.363297 7.400126 8.748579 7.766497 5.879980 44 H 7.109495 2.106055 2.153214 11.817495 5.001005 45 H 4.119141 8.311767 9.931374 5.643724 7.164717 46 H 2.457541 5.733789 7.892200 5.664618 4.833901 47 H 5.859466 9.680577 11.444023 3.498973 8.943343 48 H 4.855322 7.600371 9.746072 3.503353 7.231542 11 12 13 14 15 11 C 0.000000 12 C 2.561974 0.000000 13 C 2.541724 2.545767 0.000000 14 C 1.539794 3.928224 3.097120 0.000000 15 C 1.512075 2.925372 3.897484 2.497953 0.000000 16 C 3.175623 3.117982 1.398075 3.851826 4.508438 17 C 3.588183 3.660791 1.400498 3.653920 4.948483 18 C 3.693478 4.464791 5.945960 4.303762 2.231930 19 C 4.457404 4.424210 2.458027 4.873543 5.848052 20 C 4.763838 4.828254 2.447280 4.711334 6.200891 21 C 4.942180 2.548020 3.665786 6.171819 5.466707 22 C 3.934289 4.629097 6.237650 4.770207 2.452582 23 C 5.091882 5.111173 2.804575 5.211780 6.555223 24 C 4.958862 5.570852 7.078801 5.361259 3.596314 25 C 5.686955 3.496551 4.292136 6.628041 6.184821 26 C 6.195008 6.719152 8.380028 6.637855 4.749050 27 C 5.236288 5.802942 7.086079 5.412144 4.131906 28 C 7.387364 7.839138 9.482208 7.717025 5.997788 29 C 6.600960 7.066833 8.355931 6.687393 5.520416 30 C 7.570068 7.998907 9.479706 7.746393 6.328626 31 C 8.947102 9.318945 10.779571 9.056312 7.742222 32 H 1.093527 2.836446 2.640769 2.156529 2.111244 33 H 2.804217 1.091910 3.479749 4.160921 2.588138 34 H 2.782314 1.089276 2.838802 4.260920 3.142484 35 H 2.173493 4.204576 3.569208 1.090492 2.758260 36 H 2.180741 4.267331 2.727122 1.092709 3.453414 37 H 2.171351 4.724935 4.037060 1.093342 2.723332 38 H 3.237206 2.423437 2.760537 3.798682 3.772629 39 H 3.777704 3.893904 2.133381 3.662726 4.980237 40 H 5.166153 5.106343 3.433366 5.649117 6.483676 41 H 5.647672 5.736493 3.432418 5.416547 7.060867 42 H 5.131597 2.887061 3.963442 6.447611 5.650515 43 H 4.968726 5.515190 7.241889 5.806919 3.512365 44 H 6.537256 4.480415 5.095268 7.347794 7.023936 45 H 6.384114 6.908398 8.652137 6.941529 4.881673 46 H 4.580851 5.195602 6.237621 4.655222 3.721043 47 H 8.327870 8.745779 10.467571 8.690557 6.895511 48 H 7.060711 7.487725 8.599295 7.017339 6.148286 16 17 18 19 20 16 C 0.000000 17 C 2.375450 0.000000 18 C 6.671787 6.867630 0.000000 19 C 1.387598 2.790749 8.033889 0.000000 20 C 2.761537 1.394679 8.202736 2.429828 0.000000 21 C 3.807638 4.351852 6.842028 4.575434 5.043268 22 C 6.694116 7.347940 1.374776 8.045183 8.610770 23 C 2.371678 2.392369 8.691291 1.389830 1.388840 24 C 7.944123 7.846501 1.474391 9.300365 9.217794 25 C 4.958073 4.416047 7.272917 5.643123 5.158447 26 C 9.162700 9.209861 2.517859 10.531898 10.577110 27 C 8.139449 7.623187 2.489687 9.449134 9.000412 28 C 10.357494 10.204012 3.790169 11.720521 11.585676 29 C 9.460894 8.792234 3.771919 10.754314 10.160370 30 C 10.499837 10.025136 4.287570 11.830209 11.404832 31 C 11.846393 11.243932 5.719788 13.163006 12.614898 32 H 2.750367 3.860919 4.322966 3.979423 4.827961 33 H 4.150088 4.513159 3.633942 5.486129 5.771187 34 H 2.901522 4.137678 4.799442 4.180260 5.132820 35 H 4.584568 3.871474 4.123188 5.608477 5.025926 36 H 3.394623 3.027932 5.370847 4.179790 3.874200 37 H 4.565794 4.654326 4.315315 5.529672 5.601854 38 H 4.050053 2.936784 4.960725 5.112929 4.261254 39 H 3.355571 1.083148 6.668750 3.873839 2.150915 40 H 2.155714 3.873666 8.678177 1.082974 3.415679 41 H 3.845262 2.168380 8.976802 3.404631 1.083820 42 H 3.729489 4.830932 7.115007 4.422411 5.399646 43 H 7.615020 8.389430 2.218653 8.954001 9.638163 44 H 5.849424 4.976866 7.979399 6.433922 5.629768 45 H 9.290106 9.603850 2.749800 10.659830 10.943767 46 H 7.375217 6.662182 2.676662 8.641622 8.029254 47 H 11.289972 11.234783 4.665171 12.660984 12.614668 48 H 9.795732 8.869736 4.638924 11.036217 10.206787 21 22 23 24 25 21 C 0.000000 22 C 6.930115 0.000000 23 C 5.119366 8.891588 0.000000 24 C 7.810182 2.546037 9.846380 0.000000 25 C 2.096707 7.723602 5.706737 7.935641 0.000000 26 C 8.869759 3.039275 11.152459 1.406630 9.066938 27 C 7.939234 3.786041 9.804907 1.406236 7.704611 28 C 9.890533 4.425342 12.258172 2.431638 9.870526 29 C 9.062498 4.970901 11.041274 2.431521 8.630793 30 C 9.985178 5.236778 12.215966 2.813365 9.678450 31 C 11.202465 6.645393 13.488748 4.245599 10.742115 32 H 4.987559 4.229331 4.850124 5.704830 6.083280 33 H 3.211104 3.873199 6.152034 4.641295 3.882537 34 H 2.657526 4.649737 5.123373 6.049645 4.151638 35 H 6.444826 4.885108 5.765892 4.930415 6.573135 36 H 6.206223 5.795376 4.356474 6.425504 6.646644 37 H 7.052225 4.632260 5.965436 5.385493 7.644229 38 H 3.708629 5.720071 5.164905 5.634400 3.179708 39 H 4.730821 7.339375 3.378217 7.478977 4.353508 40 H 5.083578 8.537883 2.164787 10.008925 6.386655 41 H 5.827472 9.486575 2.146062 9.897316 5.628631 42 H 1.080815 6.996297 5.200138 8.200785 3.155580 43 H 7.676960 1.079826 9.863656 2.953200 8.538400 44 H 3.141188 8.543644 6.309088 8.499841 1.081065 45 H 9.046935 2.742508 11.397284 2.166847 9.471739 46 H 7.322327 4.049256 8.899931 2.149077 6.980650 47 H 10.751640 5.085441 13.248748 3.414299 10.791571 48 H 9.367391 5.911784 11.191991 3.414225 8.704350 26 27 28 29 30 26 C 0.000000 27 C 2.418556 0.000000 28 C 1.387693 2.793949 0.000000 29 C 2.793062 1.388759 2.429756 0.000000 30 C 2.418950 2.419398 1.406228 1.405050 0.000000 31 C 3.728111 3.729893 2.459672 2.460644 1.432234 32 H 6.831955 6.155455 8.101107 7.537440 8.417937 33 H 5.738754 4.923523 6.830795 6.159500 7.019709 34 H 7.090804 6.489017 8.302527 7.793448 8.621035 35 H 6.266227 4.728256 7.210872 5.917265 7.068626 36 H 7.719560 6.400644 8.783014 7.644610 8.758052 37 H 6.542379 5.591625 7.647407 6.848258 7.788592 38 H 6.969426 5.263556 7.814850 6.333854 7.545076 39 H 8.871733 7.076379 9.758289 8.152950 9.445472 40 H 11.181254 10.267075 12.418957 11.599736 12.619131 41 H 11.281488 9.551378 12.218450 10.634659 11.931262 42 H 9.192323 8.493043 10.294531 9.673406 10.521189 43 H 2.930335 4.329843 4.269556 5.333118 5.316152 44 H 9.628282 8.118006 10.318333 8.919596 9.999004 45 H 1.084687 3.408107 2.132847 3.877646 3.394779 46 H 3.396782 1.083334 3.877221 2.149537 3.404347 47 H 2.149316 3.878420 1.084480 3.412009 2.160577 48 H 3.877636 2.150146 3.412127 1.084581 2.159337 31 32 33 34 35 31 C 0.000000 32 H 9.821202 0.000000 33 H 8.335476 3.267974 0.000000 34 H 9.980537 2.630748 1.779236 0.000000 35 H 8.314020 3.063891 4.268555 4.764267 0.000000 36 H 10.041468 2.503809 4.731819 4.557648 1.775864 37 H 9.103405 2.482274 4.865428 4.903052 1.774210 38 H 8.708776 4.050780 2.606307 3.473611 3.496213 39 H 10.595421 4.318952 4.553418 4.597000 3.563778 40 H 13.978769 4.505827 6.160822 4.659402 6.478491 41 H 13.079230 5.806011 6.626755 6.133299 5.586608 42 H 11.785418 4.949921 3.596218 2.559446 6.876953 43 H 6.654413 5.163444 4.723878 5.440616 5.937714 44 H 10.963293 7.016765 4.777948 5.204109 7.174549 45 H 4.590585 6.866896 5.949491 7.118378 6.728792 46 H 4.607328 5.585627 4.433182 5.980617 3.873814 47 H 2.679967 8.980218 7.720868 9.143754 8.229174 48 H 2.681645 8.063458 6.643625 8.310675 6.133718 36 37 38 39 40 36 H 0.000000 37 H 1.772053 0.000000 38 H 4.005566 4.832712 0.000000 39 H 3.172476 4.719840 2.450006 0.000000 40 H 4.984410 6.176386 6.089273 4.956722 0.000000 41 H 4.539055 6.305995 4.811033 2.502579 4.303052 42 H 6.468376 7.227570 4.536045 5.386552 4.713442 43 H 6.827085 5.587034 6.720661 8.402522 9.378250 44 H 7.336752 8.394897 3.707292 4.751696 7.212177 45 H 8.028026 6.750542 7.502116 9.377106 11.220055 46 H 5.572202 4.981683 4.349468 6.058831 9.512662 47 H 9.767848 8.559967 8.846232 10.815679 13.321223 48 H 7.891019 7.263061 6.410692 8.124080 11.940117 41 42 43 44 45 41 H 0.000000 42 H 6.272738 0.000000 43 H 10.532958 7.671658 0.000000 44 H 5.915871 4.171001 9.359888 0.000000 45 H 11.718483 9.246828 2.268853 10.115395 0.000000 46 H 8.534105 7.940677 4.799771 7.370485 4.300816 47 H 13.268955 11.108339 4.719278 11.245617 2.455906 48 H 10.578115 10.068757 6.354238 8.872820 4.962196 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.481968 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693489 0.0623303 0.0590569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.1863087014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-6108.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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3499 3256. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1454 732. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -1795.43549789 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 0.13125567D+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= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.67D+02 1.08D+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= 9.31D+01 1.84D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.09D+00 1.66D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.45D-03 7.47D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.40D-05 2.94D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.85D-08 1.41D-05. 41 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.69D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.49D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 890 with 147 vectors. Isotropic polarizability for W= 0.000000 330.38 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 -- -88.92800 -24.73010 -24.71806 -19.15277 -14.43954 Alpha occ. eigenvalues -- -14.37761 -14.34679 -14.33897 -14.33840 -10.29347 Alpha occ. eigenvalues -- -10.28971 -10.27944 -10.26821 -10.26782 -10.25024 Alpha occ. eigenvalues -- -10.24969 -10.24236 -10.23796 -10.23359 -10.23304 Alpha occ. eigenvalues -- -10.22463 -10.22294 -10.21764 -10.21595 -10.21538 Alpha occ. eigenvalues -- -10.21251 -10.21195 -10.21133 -10.20639 -10.20544 Alpha occ. eigenvalues -- -10.18359 -7.98926 -5.95303 -5.94948 -5.94666 Alpha occ. eigenvalues -- -1.23778 -1.23006 -1.09449 -1.03676 -0.97848 Alpha occ. eigenvalues -- -0.91825 -0.90954 -0.88196 -0.87840 -0.85821 Alpha occ. eigenvalues -- -0.82764 -0.81178 -0.80036 -0.77537 -0.76891 Alpha occ. eigenvalues -- -0.76736 -0.74952 -0.73176 -0.67687 -0.65971 Alpha occ. eigenvalues -- -0.64296 -0.64226 -0.64137 -0.62900 -0.61218 Alpha occ. eigenvalues -- -0.60459 -0.59266 -0.56890 -0.56215 -0.55098 Alpha occ. eigenvalues -- -0.54515 -0.53946 -0.52313 -0.51982 -0.50304 Alpha occ. eigenvalues -- -0.49844 -0.48887 -0.48061 -0.47807 -0.46934 Alpha occ. eigenvalues -- -0.46797 -0.46093 -0.45628 -0.45064 -0.44656 Alpha occ. eigenvalues -- -0.44231 -0.43888 -0.43691 -0.43345 -0.42900 Alpha occ. eigenvalues -- -0.41782 -0.40737 -0.40246 -0.39605 -0.39157 Alpha occ. eigenvalues -- -0.38180 -0.37752 -0.37339 -0.36981 -0.36770 Alpha occ. eigenvalues -- -0.36534 -0.36264 -0.36087 -0.35353 -0.35038 Alpha occ. eigenvalues -- -0.33287 -0.32899 -0.30603 -0.30101 -0.29498 Alpha occ. eigenvalues -- -0.29228 -0.28603 -0.27989 -0.27568 -0.27259 Alpha occ. eigenvalues -- -0.26840 -0.25410 -0.23230 Alpha virt. eigenvalues -- -0.06686 -0.03519 -0.02171 -0.01786 -0.01197 Alpha virt. eigenvalues -- -0.00884 0.00326 0.03317 0.03336 0.03799 Alpha virt. eigenvalues -- 0.07157 0.07660 0.08991 0.09864 0.10406 Alpha virt. eigenvalues -- 0.11344 0.11590 0.11824 0.12700 0.13558 Alpha virt. eigenvalues -- 0.13663 0.14011 0.14249 0.14516 0.15632 Alpha virt. eigenvalues -- 0.16136 0.16353 0.16748 0.17152 0.17588 Alpha virt. eigenvalues -- 0.17907 0.18865 0.18900 0.20020 0.20257 Alpha virt. eigenvalues -- 0.20524 0.21190 0.21736 0.22725 0.23370 Alpha virt. eigenvalues -- 0.23992 0.24365 0.24993 0.25879 0.26799 Alpha virt. eigenvalues -- 0.28148 0.29140 0.29344 0.30197 0.31185 Alpha virt. eigenvalues -- 0.32258 0.32441 0.33366 0.34297 0.35477 Alpha virt. eigenvalues -- 0.36292 0.37102 0.37530 0.39083 0.39886 Alpha virt. eigenvalues -- 0.41943 0.42636 0.43491 0.43777 0.46954 Alpha virt. eigenvalues -- 0.47669 0.48651 0.49186 0.49734 0.50380 Alpha virt. eigenvalues -- 0.50921 0.51291 0.51397 0.52077 0.53032 Alpha virt. eigenvalues -- 0.53112 0.53501 0.53616 0.54000 0.55277 Alpha virt. eigenvalues -- 0.55767 0.55994 0.56210 0.56934 0.57228 Alpha virt. eigenvalues -- 0.57559 0.57837 0.58103 0.58552 0.59276 Alpha virt. eigenvalues -- 0.59393 0.59642 0.60360 0.61074 0.61171 Alpha virt. eigenvalues -- 0.62361 0.63053 0.63468 0.64049 0.64358 Alpha virt. eigenvalues -- 0.64408 0.64881 0.65105 0.65907 0.66308 Alpha virt. eigenvalues -- 0.67087 0.68238 0.69790 0.69983 0.70964 Alpha virt. eigenvalues -- 0.71924 0.72315 0.72924 0.73409 0.74339 Alpha virt. eigenvalues -- 0.75589 0.76135 0.77043 0.77104 0.77563 Alpha virt. eigenvalues -- 0.77972 0.78319 0.78674 0.79222 0.79612 Alpha virt. eigenvalues -- 0.80340 0.80788 0.81167 0.81539 0.82006 Alpha virt. eigenvalues -- 0.82450 0.82986 0.83608 0.84248 0.84763 Alpha virt. eigenvalues -- 0.85614 0.86107 0.86405 0.86868 0.87124 Alpha virt. eigenvalues -- 0.87525 0.88056 0.88606 0.89031 0.90191 Alpha virt. eigenvalues -- 0.91198 0.92124 0.92816 0.93430 0.93937 Alpha virt. eigenvalues -- 0.94331 0.94791 0.96098 0.96738 0.97383 Alpha virt. eigenvalues -- 0.97699 0.98279 0.99168 1.00343 1.01020 Alpha virt. eigenvalues -- 1.02334 1.03761 1.04159 1.05827 1.07732 Alpha virt. eigenvalues -- 1.09541 1.10627 1.11448 1.11957 1.12962 Alpha virt. eigenvalues -- 1.13879 1.14290 1.15399 1.16060 1.16577 Alpha virt. eigenvalues -- 1.17590 1.18154 1.19827 1.20639 1.21061 Alpha virt. eigenvalues -- 1.21796 1.22473 1.24579 1.25534 1.26506 Alpha virt. eigenvalues -- 1.26859 1.27319 1.29424 1.29687 1.31483 Alpha virt. eigenvalues -- 1.31711 1.32795 1.33596 1.34444 1.35026 Alpha virt. eigenvalues -- 1.35202 1.36330 1.36566 1.36913 1.37265 Alpha virt. eigenvalues -- 1.37892 1.38113 1.38592 1.39780 1.40387 Alpha virt. eigenvalues -- 1.41421 1.42501 1.42848 1.43495 1.44603 Alpha virt. eigenvalues -- 1.45606 1.46454 1.47230 1.48042 1.48984 Alpha virt. eigenvalues -- 1.50399 1.50907 1.52550 1.52840 1.54603 Alpha virt. eigenvalues -- 1.55616 1.57105 1.58516 1.61602 1.62323 Alpha virt. eigenvalues -- 1.63689 1.64836 1.66806 1.67655 1.69559 Alpha virt. eigenvalues -- 1.70917 1.71833 1.73489 1.74348 1.74573 Alpha virt. eigenvalues -- 1.75286 1.75629 1.76881 1.76986 1.78262 Alpha virt. eigenvalues -- 1.79173 1.79657 1.79967 1.80639 1.80932 Alpha virt. eigenvalues -- 1.81252 1.82055 1.83703 1.84031 1.84743 Alpha virt. eigenvalues -- 1.85753 1.86980 1.87996 1.88570 1.89609 Alpha virt. eigenvalues -- 1.90438 1.90850 1.91090 1.92269 1.92562 Alpha virt. eigenvalues -- 1.92916 1.93534 1.93675 1.94449 1.95182 Alpha virt. eigenvalues -- 1.96022 1.96488 1.96797 1.97226 1.98693 Alpha virt. eigenvalues -- 1.99027 1.99861 2.01957 2.02386 2.03824 Alpha virt. eigenvalues -- 2.04399 2.04971 2.05356 2.06253 2.06975 Alpha virt. eigenvalues -- 2.07172 2.08546 2.09489 2.10137 2.10923 Alpha virt. eigenvalues -- 2.11194 2.11866 2.13248 2.14180 2.14740 Alpha virt. eigenvalues -- 2.15971 2.16750 2.18345 2.19659 2.20983 Alpha virt. eigenvalues -- 2.21707 2.22814 2.23451 2.24602 2.24652 Alpha virt. eigenvalues -- 2.25981 2.26196 2.26725 2.27041 2.28926 Alpha virt. eigenvalues -- 2.29114 2.29781 2.30087 2.30777 2.31782 Alpha virt. eigenvalues -- 2.33394 2.34023 2.34769 2.35988 2.36869 Alpha virt. eigenvalues -- 2.37477 2.38699 2.39456 2.39926 2.40173 Alpha virt. eigenvalues -- 2.40940 2.42945 2.44393 2.44821 2.45744 Alpha virt. eigenvalues -- 2.46796 2.47679 2.48039 2.48956 2.49208 Alpha virt. eigenvalues -- 2.49563 2.51329 2.52277 2.53128 2.54615 Alpha virt. eigenvalues -- 2.55778 2.56095 2.56888 2.57308 2.57677 Alpha virt. eigenvalues -- 2.57842 2.58749 2.59107 2.59947 2.60323 Alpha virt. eigenvalues -- 2.60767 2.62830 2.63962 2.64609 2.65010 Alpha virt. eigenvalues -- 2.66531 2.67321 2.67771 2.68110 2.68927 Alpha virt. eigenvalues -- 2.70542 2.71770 2.74162 2.74443 2.74948 Alpha virt. eigenvalues -- 2.75909 2.77435 2.78189 2.79060 2.81423 Alpha virt. eigenvalues -- 2.81846 2.83151 2.83292 2.85676 2.87682 Alpha virt. eigenvalues -- 2.88486 2.90126 2.90320 2.92306 2.93159 Alpha virt. eigenvalues -- 2.94812 2.96755 2.99838 3.02652 3.03773 Alpha virt. eigenvalues -- 3.04953 3.05265 3.07085 3.08838 3.11266 Alpha virt. eigenvalues -- 3.12258 3.16940 3.17559 3.18581 3.18787 Alpha virt. eigenvalues -- 3.22616 3.24597 3.25613 3.29444 3.30632 Alpha virt. eigenvalues -- 3.34149 3.35224 3.37809 3.39236 3.44270 Alpha virt. eigenvalues -- 3.45372 3.46183 3.46601 3.48375 3.50789 Alpha virt. eigenvalues -- 3.52873 3.54554 3.55416 3.76490 3.77358 Alpha virt. eigenvalues -- 3.82251 3.94336 4.00678 4.04376 4.04703 Alpha virt. eigenvalues -- 4.06784 4.08322 4.12081 4.12801 4.14004 Alpha virt. eigenvalues -- 4.14625 4.17515 4.20123 4.26471 4.29882 Alpha virt. eigenvalues -- 4.33253 4.35528 4.39239 4.41129 4.41357 Alpha virt. eigenvalues -- 4.42415 4.46130 4.50705 4.56447 4.61991 Alpha virt. eigenvalues -- 4.62488 4.73391 4.83626 4.89283 5.27048 Alpha virt. eigenvalues -- 5.62847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.412869 -0.000071 -0.000000 -0.000020 0.000018 -0.082768 2 F -0.000071 9.106048 -0.000001 0.000014 -0.000375 -0.000000 3 F -0.000000 -0.000001 9.079394 0.000000 -0.000000 -0.000000 4 O -0.000020 0.000014 0.000000 8.220835 -0.005141 0.003538 5 N 0.000018 -0.000375 -0.000000 -0.005141 6.712021 0.000011 6 N -0.082768 -0.000000 -0.000000 0.003538 0.000011 6.902743 7 N -0.000001 -0.000002 -0.000000 -0.017740 0.259925 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073763 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001435 0.000929 0.000000 0.221577 -0.034946 -0.003044 11 C -0.061833 -0.006732 -0.000000 -0.059959 0.003360 -0.060032 12 C 0.002190 -0.004278 -0.000000 -0.040895 0.239600 -0.003695 13 C -0.000149 -0.057734 0.000031 -0.050911 -0.006487 0.000061 14 C 0.003041 0.000090 -0.000000 -0.003520 -0.000069 -0.006610 15 C 0.278313 -0.000005 0.000000 -0.003248 0.000300 0.436725 16 C -0.000076 0.269856 0.003304 0.003009 -0.000397 -0.000000 17 C 0.000004 0.002892 0.003095 -0.007279 0.001049 0.000001 18 C -0.078086 0.000000 -0.000000 0.000300 -0.000004 0.405861 19 C -0.000001 -0.037322 -0.037895 -0.000053 -0.000039 0.000000 20 C -0.000000 -0.000006 -0.041494 0.000910 -0.000000 0.000000 21 C -0.000001 0.000000 0.000000 -0.000210 0.382567 -0.000000 22 C 0.307808 0.000000 0.000000 -0.000009 -0.000000 -0.107582 23 C -0.000000 0.002462 0.291873 -0.000013 0.000011 0.000000 24 C 0.004024 0.000000 0.000000 0.000014 -0.000000 -0.063109 25 C 0.000000 -0.000000 0.000000 0.000272 -0.100763 -0.000000 26 C 0.000291 0.000000 0.000000 0.000000 0.000000 0.005124 27 C 0.000142 -0.000000 0.000000 -0.000064 0.000000 -0.010127 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000106 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000800 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001076 0.014931 0.000000 0.003288 -0.000010 0.004038 33 H -0.000991 0.000148 0.000000 -0.000421 -0.036469 0.002689 34 H 0.001479 0.013790 0.000000 0.003503 -0.033435 0.000153 35 H 0.000260 -0.000002 -0.000000 0.007880 -0.000001 0.007009 36 H -0.000202 0.000006 0.000000 -0.000327 -0.000001 0.000280 37 H 0.001357 -0.000000 0.000000 0.000211 0.000001 -0.000352 38 H 0.000014 0.000001 0.000000 0.281467 -0.008299 0.000027 39 H 0.000000 -0.000020 -0.000022 0.021716 0.000052 -0.000000 40 H 0.000000 -0.000483 -0.001763 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001110 0.000003 -0.000001 0.000000 42 H -0.000000 0.000249 0.000000 0.000002 -0.044466 -0.000000 43 H -0.031780 0.000000 -0.000000 -0.000000 0.000000 0.004573 44 H 0.000000 -0.000000 0.000000 0.000004 0.005282 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000143 -0.000000 -0.000000 0.000290 -0.000000 0.018257 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 -0.001435 -0.061833 0.002190 2 F -0.000002 0.000001 0.000000 0.000929 -0.006732 -0.004278 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017740 -0.000016 -0.000000 0.221577 -0.059959 -0.040895 5 N 0.259925 -0.073763 0.000000 -0.034946 0.003360 0.239600 6 N 0.000003 0.000000 -0.000000 -0.003044 -0.060032 -0.003695 7 N 6.828868 -0.059071 0.000000 -0.000189 -0.000020 -0.054091 8 N -0.059071 6.725018 0.000000 -0.000168 0.000001 0.005073 9 N 0.000000 0.000000 6.718028 -0.000000 0.000000 0.000000 10 C -0.000189 -0.000168 -0.000000 4.918283 0.343572 0.329761 11 C -0.000020 0.000001 0.000000 0.343572 5.091222 -0.046752 12 C -0.054091 0.005073 0.000000 0.329761 -0.046752 5.021789 13 C -0.000889 -0.000304 -0.000000 0.275043 -0.059205 -0.061200 14 C -0.000001 -0.000000 -0.000000 -0.037801 0.361073 0.004785 15 C -0.000016 -0.000000 0.000000 -0.033522 0.320941 -0.008150 16 C -0.000030 -0.000033 0.000000 -0.051375 -0.000504 -0.004842 17 C 0.000639 -0.000072 -0.000000 -0.040417 -0.002924 0.003458 18 C 0.000000 -0.000000 -0.000000 0.000239 0.004267 -0.000117 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-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 0.000006 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 -0.000137 -0.000000 -0.000000 0.000000 0.000000 43 H 0.522218 -0.000000 0.002290 -0.000011 -0.000001 0.000000 44 H -0.000000 0.546006 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002290 -0.000000 0.603350 -0.000150 -0.005334 0.000016 46 H -0.000011 -0.000000 -0.000150 0.567849 0.000015 -0.005081 47 H -0.000001 0.000000 -0.005334 0.000015 0.580068 -0.000153 48 H 0.000000 0.000000 0.000016 -0.005081 -0.000153 0.579002 Mulliken charges: 1 1 S 0.246547 2 F -0.304388 3 F -0.295413 4 O -0.579008 5 N -0.259531 6 N -0.454439 7 N -0.319569 8 N -0.478642 9 N -0.509234 10 C 0.249195 11 C -0.098386 12 C -0.071610 13 C 0.030629 14 C -0.311585 15 C 0.063838 16 C 0.314755 17 C -0.126079 18 C 0.259754 19 C -0.192503 20 C -0.140991 21 C 0.283151 22 C -0.340522 23 C 0.358852 24 C 0.095763 25 C 0.233005 26 C -0.132005 27 C -0.121945 28 C -0.091723 29 C -0.085982 30 C 0.098630 31 C 0.246255 32 H 0.119068 33 H 0.163538 34 H 0.144619 35 H 0.143565 36 H 0.114666 37 H 0.112372 38 H 0.334300 39 H 0.122455 40 H 0.130760 41 H 0.119730 42 H 0.153462 43 H 0.154113 44 H 0.135605 45 H 0.105849 46 H 0.130354 47 H 0.123967 48 H 0.124754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.246547 2 F -0.304388 3 F -0.295413 4 O -0.244708 5 N -0.259531 6 N -0.454439 7 N -0.319569 8 N -0.478642 9 N -0.509234 10 C 0.249195 11 C 0.020682 12 C 0.236548 13 C 0.030629 14 C 0.059019 15 C 0.063838 16 C 0.314755 17 C -0.003625 18 C 0.259754 19 C -0.061743 20 C -0.021262 21 C 0.436614 22 C -0.186409 23 C 0.358852 24 C 0.095763 25 C 0.368610 26 C -0.026156 27 C 0.008409 28 C 0.032244 29 C 0.038772 30 C 0.098630 31 C 0.246255 APT charges: 1 1 S -0.216551 2 F -0.581455 3 F -0.651552 4 O -0.794029 5 N -0.320246 6 N -0.599244 7 N -0.382860 8 N -0.565151 9 N -0.526488 10 C 0.631724 11 C 0.065316 12 C 0.292655 13 C -0.233429 14 C 0.008118 15 C 0.451359 16 C 0.629192 17 C 0.038613 18 C 0.122973 19 C -0.230435 20 C -0.172932 21 C 0.375779 22 C -0.035795 23 C 0.765139 24 C 0.329569 25 C 0.299322 26 C -0.183878 27 C -0.205258 28 C 0.069233 29 C 0.104455 30 C -0.123717 31 C 0.411561 32 H -0.000926 33 H -0.023369 34 H 0.048035 35 H 0.034559 36 H -0.014715 37 H -0.020364 38 H 0.451303 39 H 0.099736 40 H 0.090217 41 H 0.059340 42 H 0.098388 43 H 0.101990 44 H 0.067958 45 H 0.044755 46 H 0.094901 47 H 0.047627 48 H 0.048576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.216551 2 F -0.581455 3 F -0.651552 4 O -0.342726 5 N -0.320246 6 N -0.599244 7 N -0.382860 8 N -0.565151 9 N -0.526488 10 C 0.631724 11 C 0.064390 12 C 0.317321 13 C -0.233429 14 C 0.007598 15 C 0.451359 16 C 0.629192 17 C 0.138349 18 C 0.122973 19 C -0.140218 20 C -0.113592 21 C 0.474166 22 C 0.066195 23 C 0.765139 24 C 0.329569 25 C 0.367281 26 C -0.139123 27 C -0.110357 28 C 0.116860 29 C 0.153030 30 C -0.123717 31 C 0.411561 Electronic spatial extent (au): = 17538.6826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9000 Y= -2.9909 Z= 4.4103 Tot= 7.2392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.3770 YY= -190.1455 ZZ= -168.6246 XY= -5.8458 XZ= 23.7284 YZ= -5.0899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6613 YY= 11.5702 ZZ= 33.0911 XY= -5.8458 XZ= 23.7284 YZ= -5.0899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -576.1629 YYY= 11.7441 ZZZ= -44.4567 XYY= 11.2164 XXY= -135.4165 XXZ= 203.0868 XZZ= -27.5011 YZZ= 16.6857 YYZ= -37.5917 XYZ= 23.3800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25240.6174 YYYY= -3107.3155 ZZZZ= -1965.7999 XXXY= -764.1732 XXXZ= 1499.3045 YYYX= 331.0001 YYYZ= 56.9837 ZZZX= 6.2069 ZZZY= 167.1073 XXYY= -3911.2676 XXZZ= -3397.7328 YYZZ= -832.1669 XXYZ= 104.1946 YYXZ= 51.2612 ZZXY= -51.1714 N-N= 3.077186308701D+03 E-N=-1.035530105612D+04 KE= 1.781567844669D+03 Exact polarizability: 459.153 41.598 215.410 -30.003 -54.546 316.568 Approx polarizability: 568.900 58.001 283.859 -55.612 -92.511 493.525 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 --- -3.6225 -1.3264 -0.0009 0.0010 0.0013 4.8338 Low frequencies --- 10.4893 19.2852 22.1650 Diagonal vibrational polarizability: 56.3487071 180.6751355 59.7187396 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 -- 10.4830 19.2777 22.1418 Red. masses -- 9.0659 4.0089 7.2098 Frc consts -- 0.0006 0.0009 0.0021 IR Inten -- 0.5230 0.0506 0.3034 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.17 0.04 -0.02 -0.03 -0.04 -0.03 0.04 -0.09 2 9 -0.04 -0.08 -0.05 0.03 -0.02 -0.00 0.10 0.02 0.02 3 9 0.06 -0.09 -0.15 -0.03 0.03 0.07 -0.06 -0.08 0.19 4 8 0.01 0.11 0.08 -0.02 0.00 -0.04 -0.07 0.05 -0.11 5 7 -0.11 0.01 0.10 0.02 -0.01 -0.01 -0.03 0.02 -0.05 6 7 0.03 0.04 0.00 0.00 -0.00 -0.03 0.03 0.05 -0.07 7 7 -0.11 0.05 0.13 -0.00 -0.00 -0.01 -0.12 0.02 -0.08 8 7 -0.17 -0.04 0.13 0.02 -0.01 0.03 -0.09 -0.03 0.01 9 7 0.08 -0.26 -0.11 0.03 -0.00 0.05 0.15 -0.11 0.17 10 6 -0.01 0.05 0.04 -0.00 -0.00 -0.03 -0.01 0.04 -0.08 11 6 0.02 0.06 0.02 0.00 -0.01 -0.05 0.02 0.04 -0.11 12 6 -0.07 0.02 0.08 0.02 -0.01 -0.03 0.02 0.04 -0.09 13 6 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 14 6 0.05 0.09 -0.00 0.01 0.01 -0.07 0.05 0.08 -0.13 15 6 0.02 0.08 0.02 -0.00 -0.02 -0.04 0.01 0.05 -0.09 16 6 -0.01 -0.05 -0.05 0.01 -0.00 0.01 0.03 0.00 0.04 17 6 0.04 0.04 -0.02 -0.03 0.01 0.01 -0.09 -0.01 0.01 18 6 0.02 0.07 0.01 -0.01 0.00 -0.01 0.01 0.03 -0.04 19 6 0.01 -0.09 -0.10 0.00 0.00 0.03 0.02 -0.03 0.11 20 6 0.06 0.01 -0.06 -0.04 0.02 0.03 -0.10 -0.04 0.08 21 6 -0.15 -0.05 0.10 0.03 -0.01 0.02 -0.02 -0.01 -0.00 22 6 0.01 0.15 0.03 -0.02 -0.01 -0.02 -0.02 0.03 -0.05 23 6 0.04 -0.06 -0.10 -0.02 0.02 0.05 -0.05 -0.05 0.13 24 6 0.03 0.01 -0.01 -0.00 0.01 0.00 0.03 0.01 -0.00 25 6 -0.15 0.02 0.15 -0.00 -0.00 0.01 -0.16 -0.00 -0.04 26 6 0.03 0.05 -0.00 -0.05 0.23 0.09 0.03 -0.12 0.00 27 6 0.05 -0.09 -0.05 0.05 -0.20 -0.07 0.07 0.10 0.03 28 6 0.04 -0.02 -0.03 -0.04 0.22 0.10 0.05 -0.15 0.04 29 6 0.07 -0.15 -0.07 0.06 -0.20 -0.06 0.10 0.08 0.07 30 6 0.06 -0.12 -0.06 0.01 0.01 0.03 0.09 -0.05 0.08 31 6 0.07 -0.20 -0.09 0.02 0.00 0.04 0.12 -0.08 0.13 32 1 0.03 0.03 0.01 0.00 -0.02 -0.06 0.03 0.01 -0.12 33 1 -0.09 0.05 0.11 0.02 -0.01 -0.04 0.02 0.07 -0.15 34 1 -0.08 -0.03 0.06 0.04 -0.02 -0.02 0.08 0.03 -0.06 35 1 0.04 0.12 0.00 0.01 0.02 -0.06 0.05 0.10 -0.12 36 1 0.05 0.06 -0.00 0.01 0.02 -0.08 0.05 0.08 -0.15 37 1 0.08 0.09 -0.02 0.00 0.00 -0.08 0.05 0.07 -0.16 38 1 -0.02 0.11 0.10 -0.02 0.00 -0.03 -0.11 0.04 -0.11 39 1 0.05 0.09 0.01 -0.05 0.02 -0.00 -0.13 -0.00 -0.02 40 1 -0.00 -0.14 -0.13 0.02 0.00 0.05 0.07 -0.03 0.14 41 1 0.08 0.03 -0.07 -0.06 0.04 0.04 -0.15 -0.06 0.10 42 1 -0.16 -0.10 0.08 0.05 -0.02 0.02 0.05 -0.02 0.02 43 1 0.01 0.18 0.03 -0.03 -0.03 -0.02 -0.04 0.02 -0.03 44 1 -0.16 0.05 0.17 -0.01 0.00 0.02 -0.22 -0.01 -0.04 45 1 0.01 0.13 0.03 -0.09 0.41 0.15 -0.00 -0.21 -0.03 46 1 0.06 -0.11 -0.06 0.09 -0.35 -0.13 0.08 0.20 0.03 47 1 0.04 0.01 -0.02 -0.08 0.39 0.17 0.05 -0.25 0.05 48 1 0.08 -0.23 -0.10 0.10 -0.37 -0.11 0.13 0.15 0.10 4 5 6 A A A Frequencies -- 36.2966 39.2629 47.3115 Red. masses -- 9.1807 7.8190 7.5377 Frc consts -- 0.0071 0.0071 0.0099 IR Inten -- 0.2031 1.3689 0.2759 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.01 0.03 0.03 -0.15 -0.03 -0.07 0.22 0.03 2 9 0.01 0.03 -0.00 -0.05 0.35 0.06 -0.02 0.10 -0.01 3 9 -0.02 0.35 0.03 0.07 -0.14 -0.07 -0.01 0.06 -0.02 4 8 0.06 -0.06 0.01 0.02 0.04 -0.00 0.01 -0.08 -0.05 5 7 -0.05 -0.08 -0.01 -0.01 0.05 0.02 0.04 -0.08 0.02 6 7 0.04 -0.04 0.02 -0.01 0.04 0.02 0.01 -0.15 -0.06 7 7 -0.13 -0.08 -0.04 -0.15 0.02 -0.03 -0.10 -0.10 -0.04 8 7 -0.27 -0.24 -0.09 -0.07 -0.00 0.10 0.15 0.00 0.24 9 7 0.01 0.05 -0.02 -0.01 0.02 -0.01 -0.02 0.11 0.06 10 6 0.05 -0.05 0.01 0.02 0.06 0.00 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 -0.01 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 -0.04 -0.04 14 6 0.03 -0.06 0.05 -0.04 0.03 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 -0.00 0.01 0.01 -0.01 -0.06 -0.04 16 6 0.02 0.05 0.00 -0.01 0.18 0.02 -0.01 0.04 -0.02 17 6 0.06 0.02 -0.00 0.07 -0.12 -0.04 0.02 -0.11 -0.06 18 6 0.04 -0.02 0.01 0.01 -0.06 -0.01 -0.02 -0.00 -0.02 19 6 -0.00 0.17 0.01 0.00 0.12 0.00 -0.02 0.08 -0.01 20 6 0.04 0.13 0.01 0.08 -0.19 -0.07 0.02 -0.08 -0.05 21 6 -0.14 -0.17 -0.05 0.03 0.03 0.10 0.20 -0.02 0.18 22 6 0.05 -0.01 0.02 0.04 -0.17 -0.04 -0.07 0.20 0.03 23 6 0.01 0.21 0.02 0.05 -0.07 -0.05 -0.00 0.02 -0.02 24 6 0.04 -0.02 0.00 0.01 -0.04 -0.00 -0.01 -0.04 -0.03 25 6 -0.26 -0.18 -0.08 -0.18 -0.00 0.02 -0.03 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.06 -0.03 27 6 0.03 -0.02 0.00 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.01 -0.01 -0.00 0.02 0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 0.00 -0.05 -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 -0.01 -0.01 0.01 -0.01 -0.02 0.05 0.03 32 1 0.04 -0.02 0.04 -0.02 0.09 0.03 -0.01 -0.07 -0.05 33 1 0.03 0.04 -0.04 0.06 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.09 -0.03 0.01 0.12 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 0.00 0.03 0.02 -0.09 -0.04 36 1 0.03 -0.06 0.06 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.03 0.06 -0.01 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.03 -0.05 -0.04 -0.09 -0.08 39 1 0.08 -0.03 -0.01 0.09 -0.21 -0.06 0.04 -0.18 -0.07 40 1 -0.02 0.23 0.02 -0.02 0.22 0.02 -0.03 0.16 0.01 41 1 0.04 0.16 0.01 0.12 -0.33 -0.10 0.03 -0.13 -0.06 42 1 -0.11 -0.19 -0.04 0.13 0.04 0.15 0.33 0.01 0.25 43 1 0.05 0.01 0.02 0.06 -0.27 -0.06 -0.10 0.36 0.07 44 1 -0.35 -0.21 -0.11 -0.28 -0.03 0.00 -0.11 -0.06 0.10 45 1 0.05 -0.01 -0.00 0.01 0.04 0.02 -0.02 -0.09 -0.04 46 1 0.02 -0.03 0.01 0.01 -0.09 -0.02 -0.00 -0.02 -0.03 47 1 0.04 0.02 -0.01 -0.00 0.06 0.01 -0.02 -0.04 -0.01 48 1 0.01 -0.00 -0.00 0.00 -0.07 -0.02 -0.00 0.02 0.00 7 8 9 A A A Frequencies -- 55.9292 65.4075 71.0553 Red. masses -- 8.8866 6.1959 7.2591 Frc consts -- 0.0164 0.0156 0.0216 IR Inten -- 1.1265 0.1856 0.5435 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.13 0.01 -0.04 0.03 -0.03 0.11 -0.02 -0.04 2 9 -0.02 0.02 0.03 -0.01 0.17 0.04 -0.17 0.01 0.03 3 9 0.02 -0.09 -0.00 0.00 -0.02 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.05 -0.00 0.00 -0.02 -0.07 -0.06 0.05 5 7 -0.01 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.13 -0.07 -0.01 -0.03 -0.04 -0.01 0.07 -0.06 7 7 0.09 0.09 0.07 0.26 0.09 0.18 0.01 -0.04 0.03 8 7 -0.11 -0.02 -0.12 -0.09 -0.17 -0.07 0.06 0.07 0.01 9 7 -0.01 0.37 0.19 0.01 -0.09 -0.02 0.21 -0.06 0.18 10 6 -0.02 0.05 0.04 0.01 -0.02 -0.02 -0.07 -0.06 0.05 11 6 -0.03 0.04 0.03 -0.00 -0.04 -0.07 -0.02 -0.02 0.08 12 6 -0.03 0.05 0.05 0.05 -0.06 0.01 -0.11 -0.05 0.05 13 6 -0.02 0.05 0.04 0.01 -0.00 -0.00 -0.07 -0.09 0.03 14 6 -0.09 0.03 0.03 0.01 -0.00 -0.10 -0.09 -0.10 0.14 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.02 16 6 -0.01 0.02 0.03 -0.00 0.09 0.03 -0.12 -0.01 0.02 17 6 -0.01 0.05 0.04 0.02 -0.09 -0.02 -0.03 -0.13 0.00 18 6 0.04 -0.15 -0.09 -0.03 0.04 -0.01 0.03 0.06 -0.11 19 6 -0.00 -0.03 0.02 -0.01 0.09 0.04 -0.12 0.05 -0.01 20 6 -0.00 0.01 0.03 0.01 -0.11 -0.01 -0.03 -0.09 -0.03 21 6 -0.13 -0.01 -0.09 -0.14 -0.20 -0.11 -0.03 0.03 0.01 22 6 0.03 -0.02 -0.05 -0.05 0.08 -0.00 0.09 0.02 -0.11 23 6 0.00 -0.03 0.01 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.06 0.00 0.03 0.07 -0.10 25 6 0.03 0.04 -0.01 0.16 0.02 0.11 0.08 0.02 0.03 26 6 0.04 -0.19 -0.08 -0.04 0.05 0.01 0.01 0.05 -0.06 27 6 0.07 -0.24 -0.11 -0.03 0.07 0.01 0.09 0.07 -0.09 28 6 0.03 -0.10 -0.03 -0.03 0.03 0.01 0.03 0.04 -0.01 29 6 0.07 -0.16 -0.06 -0.02 0.05 0.01 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.02 0.02 0.01 0.10 0.03 -0.01 31 6 0.01 0.15 0.09 -0.01 -0.03 -0.00 0.15 -0.01 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.07 -0.08 0.04 0.01 0.15 33 1 -0.03 0.05 0.07 0.06 -0.07 -0.01 -0.12 -0.07 0.10 34 1 -0.05 0.05 0.04 0.07 -0.07 0.01 -0.16 -0.04 0.03 35 1 -0.12 0.02 0.00 0.02 0.02 -0.07 -0.17 -0.13 0.05 36 1 -0.11 0.04 0.08 0.02 0.02 -0.12 -0.12 -0.17 0.24 37 1 -0.09 0.03 0.02 0.00 -0.01 -0.13 -0.02 -0.06 0.17 38 1 0.03 0.06 0.07 0.08 0.02 0.05 -0.06 -0.06 0.05 39 1 -0.02 0.08 0.05 0.03 -0.16 -0.03 0.01 -0.19 0.01 40 1 0.00 -0.06 0.01 -0.02 0.16 0.06 -0.16 0.12 -0.02 41 1 -0.00 0.01 0.03 0.02 -0.18 -0.02 0.01 -0.11 -0.05 42 1 -0.23 -0.05 -0.15 -0.31 -0.33 -0.24 -0.07 0.05 -0.01 43 1 0.03 0.01 -0.05 -0.07 0.14 0.02 0.13 -0.00 -0.14 44 1 0.09 0.06 0.00 0.26 0.10 0.19 0.15 0.03 0.03 45 1 0.02 -0.20 -0.08 -0.04 0.04 0.00 -0.03 0.05 -0.06 46 1 0.09 -0.28 -0.14 -0.03 0.08 0.01 0.11 0.09 -0.13 47 1 0.01 -0.05 0.00 -0.03 0.01 0.01 0.01 0.02 0.03 48 1 0.08 -0.14 -0.06 -0.01 0.05 0.01 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.6010 121.8845 137.4716 Red. masses -- 5.7505 4.2313 7.8989 Frc consts -- 0.0310 0.0370 0.0880 IR Inten -- 2.5092 3.1858 5.5640 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.05 0.05 2 9 -0.03 -0.01 -0.02 0.09 -0.02 -0.07 0.11 -0.04 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.09 0.06 4 8 -0.06 0.03 -0.04 0.02 -0.07 -0.12 0.06 0.03 0.04 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.04 0.01 -0.01 6 7 0.05 0.07 0.07 -0.02 0.04 0.02 -0.09 0.08 0.06 7 7 -0.01 0.06 0.02 0.01 0.15 0.02 -0.02 0.01 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.00 0.12 0.00 0.04 -0.00 9 7 -0.09 0.13 -0.13 0.00 0.00 0.02 0.10 -0.01 0.39 10 6 -0.03 -0.02 -0.04 0.02 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.10 -0.01 -0.04 0.04 0.04 -0.13 -0.03 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 -0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.21 0.15 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.08 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.08 -0.10 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.07 0.08 0.01 19 6 -0.05 0.04 0.01 0.04 -0.03 -0.02 0.08 0.01 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.08 -0.10 -0.02 21 6 -0.08 0.02 -0.03 -0.04 -0.08 -0.01 -0.03 0.03 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.01 0.03 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.06 -0.05 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 -0.01 -0.00 -0.11 -0.05 -0.16 29 6 0.02 -0.07 0.03 -0.01 -0.01 -0.00 -0.14 -0.06 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.13 -0.06 -0.16 31 6 -0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.09 -0.03 0.15 0.12 -0.04 -0.06 -0.07 33 1 -0.11 0.01 0.00 0.04 0.08 -0.20 -0.04 0.04 0.05 34 1 -0.13 -0.02 -0.06 0.12 0.03 -0.10 -0.05 0.01 0.01 35 1 0.25 0.16 -0.00 -0.12 -0.31 0.11 0.25 0.14 0.06 36 1 0.26 0.03 -0.15 -0.12 -0.21 0.28 0.21 0.09 -0.18 37 1 0.26 0.09 -0.08 -0.11 -0.12 0.35 0.13 0.06 -0.06 38 1 -0.08 0.03 -0.02 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.02 -0.26 -0.09 -0.05 0.02 -0.08 0.09 -0.14 -0.04 40 1 -0.06 0.13 0.04 0.07 -0.04 0.00 0.07 0.05 0.03 41 1 -0.04 -0.19 -0.05 -0.07 0.03 -0.00 0.07 -0.14 -0.02 42 1 -0.14 -0.02 -0.07 -0.06 -0.20 -0.07 -0.04 0.04 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.01 -0.02 44 1 0.15 0.17 0.13 0.00 0.24 0.23 0.02 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 -0.00 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.01 -0.00 -0.09 -0.05 -0.19 48 1 -0.01 -0.08 0.03 -0.01 -0.01 -0.00 -0.16 -0.08 -0.16 13 14 15 A A A Frequencies -- 145.0111 161.8759 185.6423 Red. masses -- 8.0388 6.3994 7.0288 Frc consts -- 0.0996 0.0988 0.1427 IR Inten -- 5.5918 2.7727 1.3893 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.01 0.05 0.05 0.11 -0.02 0.04 -0.00 2 9 -0.11 0.06 0.01 -0.09 0.06 0.00 -0.07 -0.20 0.02 3 9 -0.04 -0.11 -0.07 -0.05 -0.09 -0.04 -0.04 0.15 -0.06 4 8 -0.08 -0.07 -0.08 -0.06 -0.05 -0.07 -0.12 0.05 -0.07 5 7 0.14 -0.03 0.02 0.02 -0.00 -0.04 0.27 0.15 0.06 6 7 -0.05 0.26 0.09 0.04 -0.13 0.05 -0.01 0.04 0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.11 0.14 0.01 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.12 -0.02 9 7 -0.02 0.21 0.07 0.12 -0.17 0.11 -0.00 -0.04 0.00 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.07 0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.09 0.02 12 6 0.11 -0.05 -0.04 0.04 0.00 -0.07 0.19 0.09 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.08 14 6 0.13 -0.01 0.02 0.21 0.06 -0.03 -0.04 0.07 0.03 15 6 -0.01 0.09 0.05 0.02 -0.01 0.09 -0.01 0.07 0.01 16 6 -0.08 0.04 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.03 17 6 -0.09 0.14 0.03 -0.08 0.10 0.02 0.03 -0.15 0.03 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 -0.05 -0.06 -0.02 20 6 -0.08 0.14 0.02 -0.09 0.12 0.02 0.06 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.05 -0.01 0.16 -0.00 0.04 22 6 0.00 0.10 0.05 0.09 -0.13 0.02 0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.01 -0.05 -0.03 24 6 -0.01 0.11 0.03 0.03 -0.11 -0.03 -0.00 -0.04 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.10 -0.02 -0.04 26 6 0.01 -0.00 -0.01 0.05 -0.00 -0.05 -0.00 -0.02 -0.00 27 6 0.01 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.06 -0.01 0.14 -0.06 -0.01 0.02 0.01 29 6 0.04 -0.15 -0.06 -0.08 0.10 -0.02 -0.02 0.02 0.01 30 6 0.05 -0.18 -0.07 -0.06 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 0.00 -0.02 -0.02 -0.01 -0.05 -0.06 -0.01 0.11 0.03 33 1 0.13 -0.09 -0.13 0.04 0.00 -0.13 0.22 -0.02 -0.16 34 1 0.17 -0.05 -0.01 0.08 0.02 -0.04 0.26 0.14 0.03 35 1 0.18 0.01 0.07 0.36 0.09 0.11 -0.08 0.06 0.00 36 1 0.17 -0.03 -0.06 0.28 0.11 -0.21 -0.06 0.05 0.08 37 1 0.13 0.01 0.06 0.13 0.03 -0.02 -0.02 0.08 0.04 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.05 -0.06 39 1 -0.10 0.18 0.05 -0.10 0.13 0.02 0.06 -0.20 0.04 40 1 -0.07 -0.06 -0.04 -0.05 -0.04 -0.03 -0.08 -0.04 -0.03 41 1 -0.08 0.20 0.02 -0.09 0.17 0.02 0.11 -0.26 -0.06 42 1 0.14 -0.11 0.04 0.03 -0.09 -0.03 0.26 -0.03 0.07 43 1 0.02 0.02 0.03 0.10 -0.14 0.01 0.01 -0.11 -0.03 44 1 -0.06 -0.11 -0.02 -0.02 0.06 0.06 -0.28 -0.07 -0.08 45 1 0.01 0.04 0.01 0.10 -0.02 -0.05 -0.00 -0.02 -0.00 46 1 0.00 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.08 0.01 0.20 -0.08 -0.01 0.04 0.01 48 1 0.05 -0.20 -0.07 -0.14 0.13 -0.01 -0.03 0.03 0.01 16 17 18 A A A Frequencies -- 200.0557 212.2070 225.6583 Red. masses -- 6.1374 4.2409 1.7027 Frc consts -- 0.1447 0.1125 0.0511 IR Inten -- 2.7595 3.5548 0.0458 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 -0.01 0.06 0.03 0.03 -0.03 0.03 -0.04 2 9 -0.11 -0.05 0.16 0.02 0.00 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.12 0.02 0.01 -0.00 0.04 0.01 -0.03 4 8 -0.04 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.07 0.02 -0.17 0.00 -0.01 -0.00 -0.03 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.07 -0.01 7 7 -0.07 0.15 -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 -0.02 0.04 -0.00 -0.12 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.02 -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 0.05 0.08 -0.10 0.01 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.01 -0.05 0.15 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 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 0.06 0.00 0.07 -0.02 16 6 -0.02 -0.05 0.13 0.01 -0.00 0.01 0.01 -0.02 0.03 17 6 0.08 0.00 0.14 0.02 0.01 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.00 0.00 0.01 -0.02 0.01 20 6 0.10 0.05 0.07 0.02 0.01 0.00 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 0.05 -0.03 -0.12 -0.01 -0.05 -0.03 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 0.00 -0.08 -0.02 -0.13 -0.00 -0.03 -0.00 25 6 -0.03 0.17 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.02 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 0.13 -0.02 0.01 0.01 29 6 0.02 -0.02 -0.01 0.08 0.02 0.03 -0.03 0.00 0.00 30 6 0.02 -0.05 -0.00 0.00 0.01 0.15 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.06 -0.03 -0.01 0.04 0.00 0.01 33 1 0.04 0.18 -0.18 0.01 0.00 -0.02 -0.00 0.02 -0.02 34 1 0.13 0.16 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.12 0.01 -0.01 0.44 -0.04 0.24 -0.36 0.21 -0.21 36 1 0.00 0.21 -0.22 0.28 0.15 -0.25 -0.01 -0.47 0.35 37 1 -0.18 -0.07 -0.17 -0.03 -0.04 0.13 0.57 0.17 -0.05 38 1 -0.03 -0.13 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.07 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.00 41 1 0.15 0.09 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.04 -0.13 -0.12 0.00 -0.02 -0.00 -0.02 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.06 -0.18 -0.01 -0.11 -0.03 44 1 -0.02 0.27 0.15 0.00 0.00 0.01 0.04 0.01 0.02 45 1 -0.03 0.02 0.01 -0.26 -0.09 -0.04 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.01 0.07 0.02 -0.20 -0.02 -0.04 0.00 47 1 -0.00 -0.06 0.00 -0.16 -0.05 0.22 -0.02 0.02 0.00 48 1 0.03 -0.03 -0.01 0.20 0.05 0.05 -0.03 0.01 0.01 19 20 21 A A A Frequencies -- 237.5382 239.4076 276.0924 Red. masses -- 2.3383 6.3575 6.4679 Frc consts -- 0.0777 0.2147 0.2905 IR Inten -- 0.3553 0.6425 0.5923 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.04 0.08 0.02 -0.00 0.02 -0.09 -0.03 0.10 2 9 0.01 0.04 -0.04 0.06 -0.27 -0.06 0.07 0.00 -0.00 3 9 -0.05 0.01 0.03 0.04 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.02 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.03 0.04 -0.01 -0.00 0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.09 0.01 -0.01 -0.00 0.01 -0.14 0.16 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 -0.01 0.00 0.01 0.05 -0.03 0.03 9 7 -0.02 0.02 -0.02 -0.01 -0.00 -0.01 0.15 -0.04 -0.10 10 6 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.01 11 6 -0.01 -0.03 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 0.01 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.02 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.04 -0.00 -0.01 0.01 -0.11 0.05 0.09 16 6 -0.00 -0.01 -0.04 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.03 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.07 0.06 0.05 19 6 -0.00 -0.05 -0.03 -0.10 0.44 0.10 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 -0.08 -0.02 22 6 0.04 0.07 0.01 0.01 0.01 -0.00 -0.07 -0.00 0.04 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.03 0.04 -0.01 0.00 24 6 -0.02 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.01 0.02 0.01 0.05 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.10 -0.10 27 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.09 -0.10 -0.06 28 6 -0.02 -0.02 0.02 -0.01 -0.00 0.01 0.05 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 0.01 -0.02 0.02 -0.00 0.00 0.01 0.09 0.17 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.12 0.16 -0.01 32 1 -0.03 -0.06 -0.01 -0.00 -0.03 -0.01 -0.12 -0.03 -0.01 33 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.01 -0.01 0.07 -0.01 -0.00 35 1 -0.44 0.37 -0.25 -0.19 0.15 -0.11 -0.22 0.27 -0.07 36 1 -0.12 -0.26 0.25 -0.03 -0.18 0.14 -0.21 0.28 -0.05 37 1 0.43 0.19 -0.28 0.25 0.09 -0.09 -0.20 0.09 -0.28 38 1 0.02 -0.01 0.01 -0.00 -0.03 -0.02 0.04 -0.09 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.02 0.03 -0.00 0.01 40 1 0.02 -0.05 -0.02 -0.11 0.51 0.12 0.01 -0.03 -0.00 41 1 -0.05 0.02 -0.01 0.06 -0.29 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.10 -0.04 43 1 0.06 0.15 0.00 0.02 0.01 -0.01 -0.05 -0.10 0.02 44 1 -0.06 0.02 -0.00 -0.01 0.03 0.02 0.08 0.01 0.06 45 1 -0.06 0.00 -0.01 -0.02 -0.01 -0.00 0.09 -0.16 -0.11 46 1 0.02 0.04 -0.05 0.00 0.00 -0.01 0.13 -0.14 -0.13 47 1 -0.03 -0.04 0.05 -0.01 -0.00 0.01 0.02 0.03 0.00 48 1 0.06 -0.00 0.00 0.01 0.00 0.00 0.06 0.03 -0.01 22 23 24 A A A Frequencies -- 282.8760 285.3049 298.8235 Red. masses -- 6.9440 4.8557 8.7069 Frc consts -- 0.3274 0.2329 0.4581 IR Inten -- 0.6160 0.2974 4.1067 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.07 -0.06 -0.12 -0.09 -0.04 -0.03 0.06 -0.08 2 9 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.02 -0.01 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.02 0.07 -0.03 0.08 -0.02 0.08 0.43 -0.12 0.24 5 7 -0.01 -0.01 0.00 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.08 0.12 -0.00 -0.04 -0.04 -0.01 0.02 0.13 -0.02 7 7 -0.00 -0.01 0.00 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 0.01 0.00 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.09 -0.18 0.03 0.10 -0.02 -0.06 -0.03 -0.02 0.02 10 6 0.03 0.02 -0.02 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.02 -0.03 -0.01 -0.07 -0.00 0.01 -0.00 0.05 12 6 -0.00 -0.01 -0.00 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.07 -0.02 -0.01 0.21 -0.15 0.07 -0.04 0.11 -0.04 15 6 0.10 -0.00 -0.05 -0.04 -0.06 -0.01 0.02 0.09 -0.03 16 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.04 0.16 0.04 -0.06 0.04 0.02 0.01 0.02 -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 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.00 0.00 -0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.04 0.29 0.07 -0.13 0.13 0.04 0.01 -0.08 -0.04 23 6 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.07 -0.02 -0.02 24 6 0.05 -0.10 -0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.02 25 6 0.00 -0.00 -0.00 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.21 -0.01 0.03 -0.06 -0.06 0.01 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.06 -0.04 -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 -0.09 -0.03 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.17 0.10 0.06 0.10 -0.01 -0.03 0.00 0.00 31 6 -0.17 0.14 0.09 0.08 0.10 -0.01 -0.04 0.00 0.00 32 1 0.09 0.05 0.01 -0.03 -0.09 -0.03 0.06 -0.05 0.07 33 1 -0.01 0.00 0.03 -0.01 -0.03 0.07 0.01 -0.02 0.11 34 1 -0.02 -0.03 -0.02 -0.06 0.07 0.03 -0.11 0.11 -0.01 35 1 -0.02 -0.14 -0.04 0.20 -0.10 0.08 -0.02 0.17 0.01 36 1 -0.10 0.12 0.01 0.28 -0.42 0.01 -0.05 0.23 -0.06 37 1 -0.21 -0.07 0.00 0.41 -0.03 0.21 -0.11 0.05 -0.15 38 1 -0.04 0.07 0.01 0.06 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.05 -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 -0.01 0.02 -0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.03 42 1 -0.01 0.01 -0.00 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.03 0.39 0.08 -0.18 0.20 0.09 0.01 -0.19 -0.05 44 1 0.01 -0.01 -0.01 -0.12 0.01 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.35 -0.06 0.05 -0.11 -0.08 0.02 0.00 0.02 46 1 -0.04 -0.33 -0.00 0.08 -0.08 -0.08 -0.03 -0.03 0.04 47 1 0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 48 1 -0.08 -0.05 0.01 0.04 0.00 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 319.0371 339.5950 355.1717 Red. masses -- 7.8073 7.1481 4.3410 Frc consts -- 0.4682 0.4857 0.3226 IR Inten -- 2.0595 8.7286 3.3815 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.00 -0.01 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.09 0.23 0.08 -0.05 0.05 -0.03 -0.04 3 9 0.01 -0.02 0.15 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.23 0.22 0.07 0.00 0.02 5 7 -0.03 -0.11 -0.12 0.09 -0.04 -0.19 -0.11 -0.09 -0.01 6 7 -0.04 -0.07 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.07 -0.17 -0.04 -0.11 0.01 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.05 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 0.09 0.04 0.07 0.03 11 6 0.01 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.04 12 6 0.01 -0.04 -0.04 -0.08 -0.05 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.19 0.06 14 6 0.01 -0.09 0.06 0.01 -0.04 0.03 0.08 0.04 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 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.06 0.09 0.05 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.09 -0.02 0.10 -0.05 -0.06 0.02 20 6 0.04 -0.02 -0.04 -0.05 0.00 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.12 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.07 -0.01 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 -0.03 0.05 0.02 0.07 -0.03 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 0.07 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 -0.04 0.03 -0.02 0.08 0.04 33 1 -0.02 -0.01 0.10 -0.07 -0.18 0.16 0.16 0.29 -0.31 34 1 -0.11 -0.09 -0.11 -0.27 0.14 0.03 0.47 0.06 0.12 35 1 -0.02 -0.20 -0.03 0.07 -0.09 0.06 0.08 0.07 0.09 36 1 -0.00 -0.19 0.11 0.02 -0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.20 -0.06 -0.05 0.08 0.15 0.09 0.13 38 1 -0.13 0.40 0.13 -0.24 0.20 0.23 0.10 0.01 -0.01 39 1 0.03 0.06 0.03 -0.06 -0.02 0.01 -0.10 0.13 0.03 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.04 41 1 0.07 -0.03 -0.05 -0.10 0.02 0.11 0.01 -0.27 -0.01 42 1 0.04 -0.18 -0.08 0.20 -0.29 -0.11 -0.13 -0.02 -0.04 43 1 -0.02 0.07 0.04 -0.00 -0.00 -0.00 -0.05 0.14 0.04 44 1 0.05 0.04 0.06 -0.11 0.14 0.10 0.17 -0.01 0.04 45 1 -0.07 -0.00 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 46 1 0.04 0.05 -0.10 -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 -- 384.1451 397.3591 408.4034 Red. masses -- 6.2327 5.1141 2.8023 Frc consts -- 0.5419 0.4758 0.2754 IR Inten -- 0.8455 5.3310 1.3758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 0.09 -0.06 -0.05 -0.05 -0.00 0.02 0.00 2 9 -0.00 -0.00 0.05 -0.01 0.02 0.00 0.01 0.01 -0.05 3 9 -0.07 0.01 -0.20 -0.02 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.23 0.08 -0.04 0.05 0.03 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.02 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.11 0.08 0.05 -0.09 -0.02 -0.01 0.04 0.01 7 7 -0.01 0.00 0.07 0.01 -0.05 0.03 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.03 -0.01 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.05 0.03 -0.01 -0.02 -0.04 0.09 11 6 0.07 -0.06 -0.16 0.04 0.15 0.12 0.01 -0.07 -0.00 12 6 0.07 0.01 -0.04 0.06 0.04 -0.04 0.15 0.06 0.01 13 6 0.05 -0.07 0.00 0.07 -0.20 -0.04 0.00 -0.05 0.01 14 6 -0.06 -0.16 -0.14 -0.01 0.21 0.14 -0.01 -0.06 -0.04 15 6 0.01 -0.03 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.01 -0.04 0.03 0.03 -0.10 -0.03 -0.02 -0.03 -0.03 17 6 -0.05 -0.08 0.04 0.03 -0.20 -0.03 0.04 -0.05 -0.01 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 -0.02 0.02 0.02 -0.01 0.01 -0.06 20 6 -0.08 0.01 0.14 -0.06 0.17 0.07 0.01 0.07 -0.04 21 6 -0.05 0.10 0.04 -0.01 -0.01 0.02 -0.03 0.01 -0.01 22 6 0.04 -0.12 0.01 -0.06 0.07 0.05 0.01 -0.04 -0.01 23 6 -0.11 -0.01 0.09 -0.07 0.12 0.04 -0.01 0.05 -0.05 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 -0.00 0.01 0.01 25 6 -0.01 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 -0.00 -0.04 -0.01 0.08 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.10 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.10 -0.03 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 -0.02 0.08 0.03 30 6 0.00 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 -0.01 0.02 0.00 32 1 0.01 -0.02 -0.19 0.03 0.22 0.15 0.03 -0.11 -0.01 33 1 0.06 0.10 -0.10 0.07 0.10 -0.19 0.18 0.20 -0.40 34 1 0.16 -0.08 -0.04 0.21 0.00 0.01 0.50 0.17 0.21 35 1 -0.12 -0.30 -0.26 -0.01 0.25 0.16 0.01 -0.07 -0.03 36 1 -0.13 -0.12 -0.01 -0.02 0.26 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.17 -0.09 -0.03 0.19 0.07 -0.04 -0.08 -0.05 38 1 0.19 0.08 -0.01 -0.00 0.02 -0.05 -0.18 0.04 0.12 39 1 -0.11 -0.09 -0.01 0.02 -0.30 -0.07 0.06 -0.09 -0.00 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.04 0.00 -0.09 41 1 -0.11 0.04 0.15 -0.08 0.28 0.10 0.05 0.11 -0.05 42 1 -0.08 0.17 0.05 -0.03 0.00 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.23 -0.02 -0.11 0.15 0.10 0.02 -0.11 -0.03 44 1 0.02 -0.05 -0.07 0.06 -0.04 -0.00 0.05 0.02 -0.00 45 1 -0.07 -0.00 -0.04 -0.07 -0.03 -0.05 -0.03 0.19 0.07 46 1 0.02 -0.01 -0.09 0.00 0.07 -0.06 0.04 -0.19 -0.06 47 1 -0.04 -0.05 0.02 -0.05 0.03 0.04 0.04 -0.20 -0.07 48 1 0.05 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.17 0.06 31 32 33 A A A Frequencies -- 410.0039 442.9278 466.5186 Red. masses -- 2.9672 6.0002 5.5085 Frc consts -- 0.2939 0.6936 0.7064 IR Inten -- 0.2945 0.3659 1.0459 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.01 -0.03 0.01 0.03 -0.00 2 9 -0.00 -0.00 0.02 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 0.01 0.02 -0.04 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 0.04 -0.03 -0.06 -0.08 -0.06 0.00 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 -0.03 -0.01 0.22 -0.02 0.12 -0.02 -0.12 -0.07 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 -0.05 -0.03 -0.04 0.04 -0.12 -0.04 10 6 0.01 0.02 -0.04 0.01 -0.03 0.06 0.00 0.02 -0.01 11 6 -0.00 0.05 0.01 0.14 0.00 0.00 -0.04 0.02 0.04 12 6 -0.08 -0.03 -0.00 -0.03 -0.00 0.05 -0.01 0.00 -0.01 13 6 0.00 0.02 -0.00 -0.00 0.02 0.03 0.00 0.01 -0.01 14 6 0.01 0.05 0.03 -0.02 -0.00 -0.00 0.02 0.04 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 -0.01 -0.06 -0.01 16 6 0.01 0.01 0.01 -0.02 0.01 -0.02 0.01 0.01 0.00 17 6 -0.02 0.02 0.01 -0.01 0.10 0.04 0.00 -0.03 -0.01 18 6 0.00 -0.00 0.00 0.12 -0.01 0.18 -0.04 0.06 -0.02 19 6 0.00 -0.01 0.03 -0.02 0.02 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.03 0.02 0.03 -0.06 -0.04 -0.01 0.01 0.02 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.04 0.01 0.02 -0.10 0.18 0.02 -0.13 -0.08 23 6 0.00 -0.02 0.02 0.00 -0.05 -0.05 -0.00 0.02 0.02 24 6 -0.00 -0.01 -0.01 -0.05 0.11 -0.12 -0.05 0.29 0.13 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.17 0.06 -0.11 0.01 -0.12 0.02 0.03 0.04 27 6 0.03 -0.18 -0.07 -0.02 0.06 -0.19 -0.00 0.02 0.05 28 6 0.03 -0.17 -0.06 -0.07 -0.06 -0.01 0.05 -0.18 -0.06 29 6 -0.03 0.18 0.06 0.06 -0.00 -0.11 0.03 -0.20 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.02 0.04 -0.01 0.09 0.02 31 6 0.00 0.00 0.00 0.03 0.03 0.17 -0.07 0.32 0.07 32 1 -0.02 0.07 0.02 0.21 -0.03 0.05 -0.06 0.04 0.03 33 1 -0.09 -0.10 0.21 -0.04 -0.03 0.16 -0.01 -0.01 0.03 34 1 -0.26 -0.09 -0.11 -0.13 0.02 0.02 -0.04 -0.02 -0.03 35 1 -0.00 0.06 0.03 -0.06 -0.08 -0.08 0.03 0.10 0.09 36 1 0.01 0.03 0.03 -0.08 0.10 0.10 0.05 -0.00 -0.00 37 1 0.02 0.05 0.03 -0.10 -0.05 -0.03 0.07 0.06 0.04 38 1 0.10 -0.02 -0.06 -0.07 -0.07 -0.02 0.02 0.01 -0.02 39 1 -0.03 0.04 -0.00 -0.02 0.19 0.06 0.00 -0.07 -0.03 40 1 0.02 -0.00 0.05 -0.05 0.09 -0.03 0.03 -0.05 0.01 41 1 -0.03 -0.05 0.03 0.08 -0.07 -0.06 -0.02 0.01 0.02 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 43 1 -0.01 0.03 0.01 -0.11 -0.17 0.29 0.05 -0.11 -0.10 44 1 -0.02 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 45 1 -0.08 0.39 0.13 -0.23 -0.05 -0.15 0.07 -0.16 -0.03 46 1 0.07 -0.35 -0.13 0.02 0.04 -0.26 0.02 -0.15 0.00 47 1 0.06 -0.36 -0.12 -0.11 -0.14 0.03 0.10 -0.44 -0.16 48 1 -0.07 0.39 0.13 0.19 -0.04 -0.12 0.05 -0.47 -0.14 34 35 36 A A A Frequencies -- 480.9789 517.1448 526.8341 Red. masses -- 3.1816 6.4998 5.7808 Frc consts -- 0.4337 1.0242 0.9453 IR Inten -- 6.2685 3.9274 25.6100 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 -0.01 -0.22 -0.01 -0.19 0.04 -0.04 0.18 3 9 0.00 -0.02 0.00 0.22 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 -0.02 0.00 10 6 -0.01 0.03 0.01 -0.06 -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 0.03 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 -0.02 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 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 0.02 -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 0.10 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 -0.02 0.12 0.02 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.01 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 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 0.02 -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 -0.01 -0.01 0.00 31 6 0.00 -0.02 0.02 -0.00 -0.02 0.03 -0.02 0.01 0.08 32 1 -0.00 -0.01 -0.04 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.02 -0.22 0.04 -0.07 -0.57 34 1 -0.13 -0.01 -0.01 0.18 0.07 0.09 0.32 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.02 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 -0.11 -0.06 -0.13 -0.16 -0.02 0.01 0.05 0.02 0.07 39 1 0.13 -0.57 -0.12 -0.10 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.11 -0.56 -0.14 0.17 -0.07 0.37 -0.17 -0.04 -0.14 41 1 0.01 0.02 -0.00 -0.31 -0.14 0.30 -0.22 -0.02 -0.14 42 1 -0.00 -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 0.08 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 0.00 0.02 -0.03 47 1 -0.01 0.01 0.01 0.01 0.01 -0.01 0.04 -0.02 -0.04 48 1 0.02 0.02 -0.01 0.02 0.02 -0.01 0.06 -0.00 -0.05 37 38 39 A A A Frequencies -- 537.0956 566.9094 568.3102 Red. masses -- 8.9611 6.1281 4.8386 Frc consts -- 1.5231 1.1604 0.9207 IR Inten -- 11.3535 3.7411 7.9734 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.07 -0.14 0.01 -0.02 0.03 0.00 -0.03 0.02 2 9 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.01 -0.04 3 9 0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.02 4 8 0.01 0.01 0.01 0.00 -0.01 -0.00 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 -0.00 0.04 -0.03 0.02 -0.04 0.02 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 0.28 0.11 -0.15 -0.05 -0.05 -0.12 0.07 -0.10 0.02 10 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 11 6 0.00 -0.00 -0.00 -0.01 0.02 -0.03 0.03 0.04 -0.06 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.01 0.01 13 6 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 14 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.03 -0.04 15 6 0.01 0.02 -0.01 -0.03 0.07 -0.00 -0.01 0.13 0.01 16 6 -0.01 0.01 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.01 17 6 -0.02 0.00 -0.02 0.03 -0.00 0.03 0.03 0.00 0.02 18 6 -0.08 -0.05 0.11 -0.00 -0.05 -0.05 0.02 -0.09 -0.02 19 6 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.04 -0.00 0.01 20 6 -0.01 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 0.02 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 0.06 -0.03 -0.01 0.07 0.03 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 24 6 -0.24 -0.08 0.10 0.08 -0.12 0.06 -0.02 -0.13 -0.10 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.25 -0.05 -0.00 0.04 0.04 0.10 -0.06 0.08 -0.02 27 6 -0.16 -0.08 0.15 0.04 0.05 0.10 -0.05 0.09 -0.01 28 6 -0.25 -0.03 -0.04 -0.09 0.00 -0.16 0.04 -0.06 0.07 29 6 -0.13 -0.07 0.14 -0.06 0.01 -0.18 0.04 -0.07 0.09 30 6 0.08 0.03 -0.05 -0.04 -0.12 -0.17 0.08 -0.22 -0.01 31 6 0.30 0.06 -0.04 0.16 0.10 0.45 -0.15 0.33 -0.13 32 1 0.02 -0.01 0.00 -0.00 0.01 -0.04 0.06 0.01 -0.06 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.04 -0.00 0.01 0.01 34 1 0.04 -0.00 0.00 -0.02 0.01 0.01 0.00 0.02 0.02 35 1 -0.01 -0.01 -0.02 -0.00 -0.06 -0.04 -0.02 -0.14 -0.11 36 1 -0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.04 -0.02 0.03 37 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.05 -0.02 0.03 38 1 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.10 -0.05 -0.10 39 1 -0.01 -0.01 -0.01 0.03 0.01 0.03 0.03 0.00 0.03 40 1 -0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.05 0.01 -0.00 41 1 -0.04 -0.01 -0.01 0.06 0.01 0.02 0.05 0.01 0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 43 1 0.04 -0.01 0.15 0.01 0.09 -0.06 -0.02 0.12 0.04 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.16 -0.04 0.00 0.16 0.30 0.19 -0.20 0.39 0.09 46 1 -0.12 -0.05 0.08 -0.09 0.20 0.29 -0.06 0.43 0.02 47 1 -0.36 -0.11 0.12 -0.04 0.26 -0.22 -0.06 0.18 0.25 48 1 -0.34 -0.10 0.12 -0.24 0.18 -0.13 0.06 0.21 0.19 40 41 42 A A A Frequencies -- 582.2758 590.3000 611.1626 Red. masses -- 4.9219 1.8466 5.7851 Frc consts -- 0.9832 0.3791 1.2731 IR Inten -- 9.2803 59.4202 1.9329 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.09 0.01 0.02 -0.04 -0.05 -0.03 0.09 2 9 0.02 0.04 -0.12 0.02 0.01 -0.06 0.01 -0.06 -0.02 3 9 0.04 -0.01 0.07 0.00 -0.01 0.04 0.00 0.06 0.02 4 8 0.07 -0.04 0.02 0.01 0.04 -0.04 0.01 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 -0.08 -0.01 0.00 0.04 0.04 0.05 -0.12 7 7 0.01 -0.01 0.00 0.01 0.01 0.02 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 9 7 0.02 0.05 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 -0.04 0.03 -0.01 -0.01 -0.01 -0.03 0.02 -0.11 -0.03 11 6 0.04 0.13 -0.14 -0.04 -0.03 0.03 0.16 -0.03 0.07 12 6 -0.02 0.02 -0.01 -0.02 -0.03 -0.08 -0.02 -0.09 -0.11 13 6 -0.07 -0.04 0.07 -0.03 -0.01 0.04 0.00 -0.08 -0.02 14 6 -0.00 -0.04 -0.06 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.02 0.23 -0.03 -0.02 -0.06 0.02 0.12 -0.01 -0.04 16 6 -0.15 -0.08 -0.02 -0.09 0.01 0.00 -0.09 0.32 0.08 17 6 0.09 0.00 0.08 0.06 -0.02 0.04 0.00 -0.02 -0.01 18 6 0.01 -0.06 -0.04 0.00 0.01 0.03 -0.02 0.03 -0.06 19 6 -0.16 -0.03 0.03 -0.08 -0.03 0.01 -0.02 0.00 0.01 20 6 0.11 0.01 0.04 0.06 0.01 0.03 -0.01 0.07 0.01 21 6 0.00 -0.01 0.01 0.02 0.02 0.02 0.02 0.05 0.02 22 6 -0.02 0.02 -0.03 0.02 -0.01 0.03 -0.05 0.00 -0.08 23 6 0.03 0.02 -0.00 0.01 0.01 -0.00 0.07 -0.30 -0.07 24 6 -0.03 0.10 0.05 0.01 -0.01 -0.01 -0.01 -0.02 0.02 25 6 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.04 27 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.03 28 6 -0.03 -0.02 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.02 -0.00 0.01 30 6 -0.02 0.13 0.04 0.00 -0.02 -0.00 -0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.05 -0.01 0.01 0.01 0.02 0.02 -0.03 32 1 0.08 0.08 -0.14 -0.07 -0.01 0.02 0.21 -0.01 0.12 33 1 -0.02 0.01 -0.02 -0.02 -0.03 -0.07 -0.01 -0.08 -0.23 34 1 -0.01 0.01 -0.01 -0.00 -0.06 -0.08 0.09 -0.09 -0.05 35 1 -0.02 -0.27 -0.19 0.02 0.09 0.07 -0.05 0.08 0.02 36 1 -0.04 -0.08 0.04 0.02 -0.00 -0.04 -0.07 0.25 0.16 37 1 -0.07 0.01 0.15 0.03 0.01 -0.03 -0.08 -0.04 -0.12 38 1 0.02 -0.06 -0.13 0.74 0.21 0.47 -0.13 0.03 0.08 39 1 0.15 0.01 0.14 0.12 0.01 0.10 -0.01 0.06 0.02 40 1 -0.27 0.01 -0.04 -0.12 -0.08 -0.04 -0.04 -0.01 -0.01 41 1 0.16 0.02 0.02 0.10 0.03 0.02 -0.11 0.47 0.10 42 1 0.01 -0.01 0.01 0.04 0.04 0.04 0.06 0.12 0.07 43 1 -0.01 0.26 -0.02 -0.00 -0.08 0.04 0.03 -0.01 -0.16 44 1 0.01 -0.01 0.01 -0.03 -0.02 -0.03 -0.03 -0.01 -0.04 45 1 0.03 -0.26 -0.08 -0.00 0.05 0.00 -0.03 0.00 0.04 46 1 0.03 -0.24 -0.06 -0.00 0.04 -0.00 -0.01 0.01 0.04 47 1 0.01 -0.26 -0.08 0.01 0.05 0.01 -0.07 0.01 0.02 48 1 0.00 -0.23 -0.07 0.02 0.05 0.01 -0.06 0.02 0.01 43 44 45 A A A Frequencies -- 617.1396 623.5786 638.5307 Red. masses -- 2.0312 4.6789 3.3114 Frc consts -- 0.4558 1.0720 0.7955 IR Inten -- 50.4876 22.2344 13.7767 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.06 0.04 -0.01 -0.07 -0.01 -0.01 -0.01 2 9 -0.02 -0.00 0.04 -0.02 -0.04 0.02 -0.01 0.02 -0.01 3 9 0.01 -0.01 -0.03 -0.10 0.01 -0.04 -0.04 -0.03 -0.01 4 8 -0.07 -0.03 0.01 -0.07 -0.01 0.02 0.01 0.05 0.03 5 7 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.05 -0.05 -0.03 6 7 0.04 0.02 -0.07 -0.04 -0.06 0.07 0.00 0.00 -0.01 7 7 0.00 0.01 -0.01 0.01 0.02 0.01 0.06 0.06 0.06 8 7 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.05 -0.00 -0.04 9 7 0.02 0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.04 -0.01 -0.04 0.02 0.00 -0.10 -0.04 11 6 0.07 -0.00 -0.00 -0.07 -0.04 -0.02 0.04 -0.07 0.07 12 6 0.01 0.03 0.03 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.00 0.03 -0.03 0.11 -0.01 -0.01 0.04 0.00 0.01 14 6 0.01 -0.01 -0.01 -0.02 -0.05 -0.07 -0.01 0.02 0.02 15 6 0.05 0.07 -0.04 -0.14 0.26 0.12 0.01 0.08 0.05 16 6 0.06 -0.02 -0.01 0.10 0.13 -0.01 0.03 0.02 -0.01 17 6 -0.05 -0.00 -0.06 0.05 -0.05 0.01 0.02 0.11 0.06 18 6 0.01 -0.02 -0.03 0.03 -0.16 -0.01 0.01 -0.04 -0.03 19 6 0.06 -0.01 -0.00 0.11 0.06 -0.03 0.05 -0.07 -0.04 20 6 -0.05 -0.03 -0.03 0.00 0.05 0.07 0.06 -0.11 0.02 21 6 0.01 -0.00 0.00 0.02 0.01 0.01 0.05 0.07 0.04 22 6 -0.03 0.01 -0.03 0.02 0.04 0.05 -0.01 0.01 -0.01 23 6 -0.02 0.08 0.03 -0.02 -0.17 -0.03 -0.07 0.21 0.05 24 6 -0.01 0.00 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.03 -0.00 0.02 0.03 0.06 -0.01 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.01 -0.01 0.03 -0.01 0.01 0.01 0.01 28 6 -0.03 -0.01 0.00 0.05 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.01 -0.00 -0.01 0.06 0.03 -0.00 0.02 0.00 31 6 0.01 0.01 -0.02 -0.01 -0.03 0.02 0.00 -0.00 -0.01 32 1 0.13 -0.05 0.03 -0.09 -0.08 -0.05 0.05 -0.05 0.08 33 1 0.01 0.05 0.03 0.00 0.01 -0.06 -0.03 -0.09 -0.25 34 1 0.03 0.06 0.05 0.06 0.03 0.05 0.07 -0.12 -0.08 35 1 -0.01 -0.06 -0.05 -0.02 -0.04 -0.06 -0.04 0.11 0.04 36 1 -0.03 0.05 0.05 -0.02 -0.04 -0.08 -0.04 0.15 0.05 37 1 -0.04 -0.04 -0.02 -0.04 -0.06 -0.08 -0.04 -0.06 -0.16 38 1 0.74 0.14 0.49 0.26 0.07 0.26 -0.41 -0.03 -0.08 39 1 -0.05 0.01 -0.06 -0.01 0.03 -0.01 0.02 -0.00 0.02 40 1 0.10 -0.08 0.01 0.23 0.14 0.11 0.15 -0.30 -0.05 41 1 -0.09 -0.15 -0.04 0.01 0.31 0.11 0.19 -0.43 -0.07 42 1 0.03 -0.01 0.01 0.05 0.03 0.03 0.14 0.18 0.13 43 1 0.01 0.08 -0.06 -0.10 0.38 0.18 -0.03 0.13 0.01 44 1 -0.03 0.00 -0.00 -0.03 0.00 -0.01 -0.03 -0.02 -0.04 45 1 -0.03 -0.03 0.01 0.04 -0.10 -0.07 0.00 -0.03 0.00 46 1 -0.00 -0.02 0.00 0.02 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.04 -0.04 0.01 0.09 -0.18 -0.08 0.00 -0.05 -0.02 48 1 -0.02 -0.03 -0.00 0.07 -0.17 -0.06 0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 659.6967 661.7815 685.8365 Red. masses -- 7.1774 4.1569 3.9814 Frc consts -- 1.8404 1.0726 1.1034 IR Inten -- 0.3411 9.9216 11.0057 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.03 -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 -0.02 -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 0.00 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 0.12 0.16 0.03 0.03 0.02 6 7 0.01 -0.02 0.06 -0.01 0.03 -0.01 0.06 -0.11 -0.06 7 7 -0.04 -0.02 -0.03 -0.15 -0.06 -0.08 0.05 0.03 0.04 8 7 0.02 0.03 0.02 0.08 0.13 0.06 0.11 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 -0.06 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.08 0.07 -0.06 12 6 0.02 -0.02 0.01 0.06 -0.11 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 0.05 0.01 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.03 0.05 0.01 0.05 0.04 -0.01 0.06 -0.09 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.08 0.02 -0.02 17 6 0.00 0.00 0.00 -0.00 0.04 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.06 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.04 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.00 0.08 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 0.04 -0.01 0.02 -0.02 0.01 -0.04 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 0.01 -0.01 -0.01 0.02 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.08 -0.07 -0.06 26 6 -0.16 -0.12 0.28 0.02 0.04 -0.03 0.00 -0.07 -0.02 27 6 0.35 0.05 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.05 -0.02 0.05 -0.01 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.04 -0.01 0.04 0.02 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.12 0.05 -0.21 0.02 -0.01 0.03 -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 0.02 -0.07 0.02 0.09 -0.26 0.02 -0.03 -0.09 -0.31 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.10 0.02 -0.01 35 1 -0.01 0.01 -0.01 -0.04 0.10 0.04 0.05 -0.05 0.01 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 0.16 38 1 0.02 0.02 0.03 0.04 0.06 0.13 0.03 -0.03 0.04 39 1 0.01 0.00 0.01 0.01 0.04 0.02 0.06 0.01 0.01 40 1 -0.01 -0.01 -0.00 -0.02 -0.14 -0.04 0.19 0.02 0.07 41 1 0.01 -0.00 -0.00 0.03 -0.09 -0.02 0.14 0.02 0.05 42 1 -0.15 -0.09 -0.11 -0.52 -0.27 -0.37 -0.21 -0.16 -0.15 43 1 -0.06 0.04 0.11 -0.03 0.16 0.01 0.09 -0.38 -0.08 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.25 -0.21 -0.19 45 1 -0.07 -0.12 0.28 0.01 -0.01 -0.05 -0.02 0.05 0.02 46 1 0.32 0.02 0.09 -0.05 -0.02 -0.02 -0.00 0.02 0.00 47 1 -0.26 -0.04 -0.08 0.06 -0.07 -0.01 -0.05 0.21 0.08 48 1 0.12 0.09 -0.26 -0.01 -0.08 0.02 -0.04 0.20 0.07 49 50 51 A A A Frequencies -- 692.1279 706.0307 718.2421 Red. masses -- 3.8150 5.5946 4.5921 Frc consts -- 1.0768 1.6431 1.3957 IR Inten -- 28.5392 9.3448 6.8552 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 -0.01 -0.01 0.00 0.02 -0.00 0.02 0.01 3 9 0.04 0.01 0.01 -0.08 -0.01 -0.01 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.01 0.06 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.03 0.03 0.03 -0.01 -0.05 -0.00 6 7 -0.03 0.07 0.03 0.04 0.22 -0.01 0.04 -0.02 -0.04 7 7 0.17 0.10 0.11 -0.03 -0.03 -0.01 -0.01 0.04 0.02 8 7 0.16 0.10 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.01 0.02 -0.12 0.03 -0.03 0.02 -0.04 -0.03 11 6 0.03 -0.02 0.02 -0.13 0.04 -0.02 0.01 -0.12 0.09 12 6 -0.01 0.06 0.02 -0.07 -0.03 -0.12 0.05 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.10 0.01 -0.07 0.32 0.07 14 6 0.00 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.01 -0.06 0.03 0.08 -0.20 -0.21 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.07 -0.03 0.04 -0.25 -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 -0.11 -0.04 0.09 -0.22 -0.03 0.01 0.04 0.00 19 6 -0.03 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.03 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.06 -0.04 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.00 0.02 -0.00 -0.01 0.06 0.05 0.00 -0.04 -0.02 23 6 0.02 -0.01 -0.00 -0.02 -0.05 -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 -0.16 -0.14 -0.12 0.03 0.00 0.01 -0.03 0.03 -0.01 26 6 -0.00 0.04 0.01 -0.05 0.09 0.04 -0.00 -0.03 -0.00 27 6 -0.00 0.03 0.01 -0.03 0.09 0.01 -0.01 -0.04 -0.02 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 -0.03 -0.02 0.02 0.01 30 6 -0.01 0.04 0.01 -0.02 0.11 0.04 0.01 -0.05 -0.02 31 6 0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.01 0.02 0.00 32 1 0.01 -0.01 0.00 -0.04 0.05 0.06 0.05 -0.09 0.14 33 1 -0.04 0.16 0.10 -0.03 -0.13 -0.29 0.04 -0.12 0.06 34 1 -0.04 0.05 0.01 0.06 -0.03 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.01 0.11 0.10 0.17 -0.03 0.18 0.10 36 1 -0.01 0.03 0.03 0.13 -0.18 -0.19 -0.01 0.13 -0.01 37 1 -0.01 -0.03 -0.04 0.12 0.13 0.16 -0.00 -0.10 -0.23 38 1 -0.11 -0.02 -0.10 -0.02 -0.03 -0.03 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.09 -0.02 0.10 -0.42 -0.08 40 1 -0.08 0.01 -0.03 0.11 0.15 0.10 -0.11 0.40 0.09 41 1 -0.06 -0.01 -0.02 0.13 0.03 0.05 0.02 -0.08 -0.02 42 1 -0.16 -0.16 -0.13 -0.02 -0.01 -0.00 -0.02 0.08 -0.00 43 1 -0.04 0.19 0.04 -0.01 0.13 0.06 -0.03 0.18 0.02 44 1 -0.51 -0.39 -0.37 0.08 0.03 0.04 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.00 0.01 -0.01 -0.06 -0.01 46 1 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.01 -0.05 -0.01 47 1 0.03 -0.12 -0.05 0.01 -0.29 -0.07 -0.02 0.08 0.04 48 1 0.02 -0.12 -0.04 0.06 -0.27 -0.10 -0.03 0.09 0.04 52 53 54 A A A Frequencies -- 732.5204 750.0234 763.4374 Red. masses -- 1.8310 7.3591 5.0819 Frc consts -- 0.5789 2.4391 1.7451 IR Inten -- 26.7277 2.2886 6.8644 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.02 2 9 0.00 -0.00 0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.04 -0.01 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.16 0.03 6 7 -0.00 0.06 0.01 0.01 0.02 -0.01 0.01 -0.03 0.01 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -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 -0.06 0.06 -0.01 11 6 -0.03 0.00 0.00 -0.06 0.04 -0.04 0.09 -0.13 0.12 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.22 0.29 -0.19 13 6 0.01 -0.03 -0.01 0.03 -0.03 0.18 -0.01 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 0.03 0.11 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 -0.00 -0.32 -0.17 0.39 -0.03 -0.02 0.07 18 6 0.02 -0.04 -0.01 0.01 -0.02 0.02 0.01 0.05 -0.03 19 6 -0.00 -0.01 0.00 0.18 0.07 -0.15 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.03 -0.02 -0.01 0.02 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.03 -0.10 -0.02 -0.00 -0.01 0.02 0.02 -0.01 -0.05 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.02 -0.01 24 6 -0.02 0.11 0.04 -0.01 0.01 0.01 0.04 -0.03 -0.03 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.05 27 6 0.01 -0.06 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.01 28 6 -0.01 0.06 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.02 29 6 -0.01 0.06 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.12 -0.04 0.01 -0.01 -0.00 -0.02 0.03 0.02 31 6 -0.00 0.04 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.01 32 1 -0.02 0.02 0.02 -0.04 0.05 -0.02 0.10 -0.16 0.11 33 1 -0.01 0.02 -0.02 0.01 -0.11 -0.07 -0.20 0.22 -0.21 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.16 0.34 -0.14 35 1 0.03 0.03 0.04 0.04 0.01 0.05 -0.06 0.04 -0.05 36 1 0.03 -0.04 -0.05 0.04 -0.09 -0.06 -0.05 0.12 0.02 37 1 0.03 0.02 0.02 0.04 0.08 0.13 -0.04 -0.21 -0.33 38 1 -0.01 -0.00 -0.02 0.11 0.01 0.08 -0.04 0.03 -0.06 39 1 0.00 0.05 0.00 -0.31 -0.13 0.42 0.00 -0.11 0.06 40 1 0.01 -0.03 -0.00 0.23 0.07 -0.11 0.04 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.08 0.06 -0.05 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.02 -0.20 0.02 43 1 -0.17 0.84 0.21 -0.01 0.04 0.04 -0.00 0.08 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.03 -0.23 -0.08 0.01 -0.03 -0.02 -0.05 0.06 0.07 46 1 0.03 -0.16 -0.06 0.02 -0.02 -0.02 -0.08 0.06 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 48 1 -0.03 0.16 0.05 0.01 0.01 0.00 -0.02 -0.01 -0.02 55 56 57 A A A Frequencies -- 773.0708 774.8465 778.2735 Red. masses -- 3.1353 2.3426 6.6572 Frc consts -- 1.1040 0.8287 2.3758 IR Inten -- 26.8322 20.8573 7.1070 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.04 -0.00 0.01 -0.02 -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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.02 -0.03 0.04 -0.00 -0.01 -0.00 5 7 0.02 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.04 -0.01 6 7 -0.08 0.01 0.09 -0.03 -0.04 0.04 0.02 -0.02 0.11 7 7 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 -0.00 8 7 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.17 0.06 -0.08 10 6 -0.03 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 11 6 0.18 0.11 -0.08 0.07 0.08 -0.06 -0.08 0.03 -0.03 12 6 -0.05 -0.04 -0.08 -0.00 -0.05 -0.02 0.05 -0.06 0.05 13 6 -0.02 0.07 0.01 -0.01 0.03 0.00 0.01 -0.03 -0.01 14 6 0.04 0.04 0.01 0.01 0.04 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.12 0.13 -0.00 -0.05 0.05 -0.03 -0.02 0.07 16 6 0.02 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 -0.10 -0.07 -0.04 0.14 0.01 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 21 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 22 6 -0.02 0.09 -0.03 0.04 -0.13 -0.06 0.09 0.07 -0.10 23 6 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.09 0.04 0.03 -0.12 -0.04 0.18 0.08 -0.08 25 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.03 0.01 -0.01 0.03 0.01 -0.22 0.01 -0.17 28 6 0.00 0.05 0.01 0.02 -0.06 -0.02 0.02 -0.06 0.22 29 6 -0.00 0.05 0.02 0.01 -0.06 -0.02 -0.18 0.03 -0.15 30 6 0.02 -0.08 -0.03 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.02 0.02 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.10 -0.04 -0.22 0.03 0.01 -0.13 -0.13 0.04 -0.07 33 1 -0.02 -0.08 -0.19 0.01 -0.07 -0.08 0.04 -0.05 0.05 34 1 0.04 -0.04 -0.04 0.04 -0.06 -0.01 0.04 -0.06 0.04 35 1 -0.08 -0.33 -0.29 -0.03 -0.18 -0.14 0.03 -0.01 0.02 36 1 -0.12 0.11 0.34 -0.05 0.03 0.17 0.03 -0.10 -0.07 37 1 -0.14 0.03 0.19 -0.06 0.06 0.16 0.03 0.06 0.10 38 1 0.09 -0.03 0.07 0.06 -0.02 0.04 0.02 -0.01 -0.00 39 1 0.04 -0.14 -0.03 0.02 -0.05 -0.02 -0.02 0.07 0.02 40 1 0.03 0.06 0.03 0.02 0.02 0.02 0.01 -0.02 -0.01 41 1 0.03 -0.12 -0.02 0.01 -0.05 -0.01 -0.01 0.07 0.02 42 1 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.04 -0.00 43 1 0.07 -0.32 -0.14 -0.15 0.71 0.15 0.05 -0.11 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.08 -0.22 -0.08 -0.04 0.26 0.10 -0.25 -0.19 0.25 46 1 0.05 -0.23 -0.06 -0.06 0.28 0.11 -0.40 -0.16 0.09 47 1 0.02 0.00 -0.02 0.02 0.00 -0.01 0.11 -0.02 0.09 48 1 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.15 58 59 60 A A A Frequencies -- 834.7317 842.8376 847.5152 Red. masses -- 1.3860 1.4225 1.3973 Frc consts -- 0.5690 0.5954 0.5913 IR Inten -- 0.2054 54.7310 12.6587 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 0.01 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 -0.00 -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 0.01 -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 0.02 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -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 -0.01 0.06 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -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 -0.06 -0.01 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 0.00 -0.05 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 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 -0.03 0.00 0.00 23 6 -0.00 0.02 0.00 -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 0.07 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 -0.01 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 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 0.01 -0.00 -0.00 33 1 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.03 -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 0.02 0.02 -0.01 0.02 0.02 -0.00 0.01 0.01 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 -0.03 -0.00 -0.00 -0.00 39 1 -0.09 0.39 0.08 -0.04 0.18 0.04 -0.00 0.01 0.00 40 1 0.13 -0.59 -0.13 -0.16 0.74 0.17 -0.00 0.02 0.00 41 1 -0.12 0.61 0.14 -0.11 0.54 0.12 -0.01 0.03 0.01 42 1 -0.02 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.02 0.01 -0.01 0.02 0.01 -0.02 -0.05 0.03 0.03 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 0.01 -0.01 -0.01 -0.12 0.62 0.23 46 1 0.01 -0.00 0.00 0.01 0.00 0.01 0.03 -0.21 -0.07 47 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.10 0.59 0.21 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.21 -0.08 61 62 63 A A A Frequencies -- 859.1055 861.6397 873.6209 Red. masses -- 4.7025 1.4181 1.5621 Frc consts -- 2.0449 0.6203 0.7024 IR Inten -- 25.7942 11.9094 25.0621 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.01 0.01 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 0.03 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.01 0.01 7 7 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.01 0.01 0.03 0.02 0.02 0.00 0.00 -0.00 9 7 -0.02 -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 -0.07 0.01 -0.00 0.01 -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 -0.02 -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 0.12 0.04 -0.07 -0.01 -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 -0.02 -0.02 -0.03 -0.12 -0.09 -0.09 -0.00 -0.00 -0.00 22 6 0.37 0.10 -0.07 -0.03 -0.01 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 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.11 0.04 25 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.00 -0.09 0.00 -0.00 0.01 0.00 -0.03 -0.01 27 6 0.05 -0.02 0.12 -0.00 0.00 -0.01 0.02 -0.09 -0.03 28 6 -0.11 -0.01 -0.10 0.01 0.00 0.01 -0.00 -0.01 -0.01 29 6 0.01 -0.03 0.15 -0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.10 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.13 -0.00 0.01 0.01 0.00 -0.01 -0.00 37 1 0.04 0.02 0.01 -0.01 -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 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.02 -0.04 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 41 1 0.05 -0.15 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.15 0.12 0.11 0.66 0.51 0.50 0.00 0.00 0.00 43 1 0.58 0.17 -0.24 -0.04 -0.01 0.02 0.03 -0.05 -0.03 44 1 0.01 0.02 0.01 0.09 0.07 0.07 -0.00 0.00 0.00 45 1 0.03 0.15 -0.05 -0.00 -0.01 0.00 -0.02 0.10 0.03 46 1 0.10 -0.11 0.06 -0.01 0.01 -0.00 -0.09 0.54 0.18 47 1 -0.20 0.09 0.04 0.01 -0.00 -0.00 -0.03 0.10 0.04 48 1 -0.10 -0.18 0.10 0.01 0.01 -0.01 -0.14 0.71 0.25 64 65 66 A A A Frequencies -- 902.8154 913.4757 918.9140 Red. masses -- 1.3967 2.9931 4.6086 Frc consts -- 0.6707 1.4715 2.2928 IR Inten -- 4.4367 13.0134 6.2724 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.02 0.00 0.00 -0.04 -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 0.00 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.07 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 0.04 -0.01 0.07 -0.13 0.03 -0.20 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 -0.00 -0.00 -0.00 -0.17 -0.02 -0.02 -0.06 -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 -0.03 0.21 -0.06 -0.01 0.09 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 0.01 0.01 0.03 0.05 0.04 0.05 15 6 0.00 -0.00 0.00 0.02 -0.02 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 -0.00 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.04 0.02 -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 0.01 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.10 -0.00 -0.08 0.27 -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 0.02 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 0.06 27 6 0.00 -0.00 0.00 0.01 -0.00 0.02 -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 -0.10 -0.00 0.07 -0.17 -0.09 33 1 -0.00 0.00 -0.02 -0.02 -0.02 -0.42 -0.02 0.01 -0.20 34 1 0.02 0.01 0.03 0.39 0.22 0.54 0.17 0.12 0.24 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.09 -0.09 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.04 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.04 -0.15 0.03 0.02 -0.05 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.03 -0.02 0.02 40 1 0.00 0.00 -0.00 0.10 0.02 0.03 0.04 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.02 0.06 0.02 42 1 -0.10 -0.08 -0.08 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.16 -0.01 -0.03 0.48 0.07 0.08 44 1 0.66 0.50 0.50 -0.12 -0.01 -0.01 -0.05 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.01 0.07 46 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.14 0.06 0.02 48 1 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.09 0.07 -0.11 67 68 69 A A A Frequencies -- 965.2772 971.7089 974.5867 Red. masses -- 2.5200 1.3249 5.2487 Frc consts -- 1.3834 0.7371 2.9372 IR Inten -- 0.5837 0.0752 23.1807 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 0.01 -0.00 0.01 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.08 -0.00 0.12 6 7 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.01 7 7 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.11 0.16 -0.01 8 7 -0.05 0.05 0.02 0.00 -0.00 -0.00 0.28 -0.25 -0.13 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.08 0.20 0.01 0.00 -0.00 -0.00 -0.01 0.04 0.01 11 6 0.04 0.08 0.11 -0.00 0.00 -0.00 0.01 0.02 0.02 12 6 0.03 -0.06 -0.00 -0.00 0.00 0.00 -0.01 -0.05 0.03 13 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.01 -0.12 -0.09 -0.00 0.00 0.00 0.00 -0.03 -0.02 15 6 0.05 -0.02 0.07 -0.00 0.00 -0.00 0.01 -0.00 0.01 16 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 17 6 0.02 -0.07 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 19 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 20 6 -0.00 0.06 0.03 0.00 -0.00 -0.00 -0.01 0.03 0.03 21 6 0.02 0.02 -0.05 -0.00 -0.00 0.00 -0.05 -0.10 0.17 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 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 25 6 -0.01 -0.02 0.03 0.00 0.00 -0.00 -0.01 0.20 -0.18 26 6 0.00 0.00 0.01 -0.02 0.11 0.04 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 28 6 0.02 -0.00 0.01 0.02 -0.11 -0.04 0.00 0.00 0.00 29 6 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.03 0.22 0.19 0.00 0.00 0.00 0.00 0.06 0.04 33 1 0.05 -0.14 -0.06 -0.00 0.00 0.00 -0.01 -0.01 -0.05 34 1 0.04 -0.18 -0.04 -0.00 0.00 0.00 0.10 -0.16 0.04 35 1 -0.01 0.07 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 36 1 0.03 -0.02 -0.17 0.00 0.00 -0.00 0.01 -0.01 -0.04 37 1 0.05 -0.18 -0.31 0.00 0.00 0.00 0.01 -0.04 -0.07 38 1 0.12 -0.02 -0.25 -0.00 0.00 0.00 -0.02 -0.02 -0.04 39 1 -0.13 0.52 0.10 0.00 -0.01 -0.00 -0.12 0.32 0.03 40 1 0.01 0.06 0.00 0.00 -0.00 0.00 -0.05 0.04 -0.04 41 1 0.11 -0.37 -0.07 -0.00 0.01 0.00 0.05 -0.20 -0.02 42 1 0.04 -0.01 -0.05 -0.00 0.00 0.00 -0.36 0.27 0.18 43 1 0.02 0.01 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.00 44 1 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.25 0.36 -0.04 45 1 0.01 -0.01 0.00 0.10 -0.60 -0.21 0.00 0.00 0.00 46 1 0.00 0.00 -0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 47 1 0.03 0.02 0.01 -0.12 0.69 0.24 0.01 -0.00 -0.00 48 1 0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 980.9290 985.4391 999.2828 Red. masses -- 1.7092 2.5708 1.3232 Frc consts -- 0.9690 1.4709 0.7785 IR Inten -- 22.3483 39.2808 0.2911 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 0.03 0.04 -0.01 0.08 -0.00 0.00 -0.00 3 9 0.03 0.00 0.01 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 -0.01 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 8 7 -0.02 0.01 0.01 -0.01 0.01 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 0.01 -0.05 0.00 0.03 0.01 0.01 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.05 0.01 0.05 0.03 -0.00 0.00 0.00 12 6 -0.00 0.02 -0.01 -0.05 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.02 0.04 -0.01 0.07 0.02 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.05 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.02 0.00 -0.00 0.00 16 6 -0.02 0.02 -0.02 -0.03 -0.01 -0.06 0.00 0.00 -0.00 17 6 0.02 -0.11 -0.03 -0.03 0.06 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.02 -0.01 -0.07 -0.07 0.04 -0.18 -0.00 -0.00 0.00 20 6 -0.01 0.04 0.09 -0.00 -0.08 0.19 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.00 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 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.03 0.01 25 6 0.01 -0.02 0.01 -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 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.04 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 -0.12 -0.02 0.17 0.07 -0.00 0.00 0.00 33 1 -0.01 0.04 0.02 -0.03 0.00 -0.19 -0.00 0.00 -0.00 34 1 -0.03 0.06 -0.01 0.12 -0.00 0.11 0.00 0.00 0.00 35 1 -0.02 -0.06 -0.03 0.02 0.03 0.03 0.00 -0.00 -0.00 36 1 -0.04 0.07 0.17 0.03 -0.07 -0.12 0.00 -0.01 -0.00 37 1 -0.06 0.07 0.15 0.04 -0.02 -0.06 0.00 0.00 0.00 38 1 -0.07 -0.00 0.04 0.06 0.00 0.02 -0.00 0.00 0.00 39 1 -0.30 0.70 0.02 -0.23 -0.41 -0.37 -0.00 0.01 0.00 40 1 -0.14 0.08 -0.15 -0.32 -0.01 -0.42 0.00 0.00 0.00 41 1 0.08 -0.39 -0.00 -0.08 0.16 0.26 -0.00 -0.00 -0.00 42 1 0.03 -0.03 -0.00 0.03 -0.01 -0.00 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 -0.03 0.00 -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 0.01 0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.12 0.72 0.23 47 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.02 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.11 -0.58 -0.20 73 74 75 A A A Frequencies -- 1011.9333 1030.4545 1033.3022 Red. masses -- 2.6324 2.5061 3.2975 Frc consts -- 1.5882 1.5678 2.0744 IR Inten -- 38.5772 65.5112 6.1193 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.03 0.03 0.03 -0.08 -0.01 -0.00 0.02 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.03 6 7 -0.00 0.00 -0.02 0.01 0.03 -0.10 -0.02 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.13 0.09 0.01 -0.14 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.02 -0.00 0.03 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 -0.02 0.02 0.13 0.02 0.06 0.00 11 6 0.00 0.10 0.01 -0.05 -0.02 0.10 -0.00 -0.02 0.00 12 6 -0.14 -0.04 0.01 -0.02 -0.02 -0.04 0.00 -0.03 -0.01 13 6 0.06 0.08 0.04 0.02 -0.01 0.01 0.02 -0.01 -0.00 14 6 -0.07 -0.02 -0.06 -0.03 0.06 -0.10 0.02 0.00 0.01 15 6 0.04 -0.00 0.05 0.07 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.00 -0.02 -0.01 0.02 20 6 -0.03 0.03 -0.10 -0.02 -0.00 -0.01 -0.00 0.00 -0.02 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.06 0.02 0.06 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 -0.01 0.04 0.01 -0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.02 -0.04 0.01 26 6 0.00 0.00 -0.00 0.01 -0.01 0.03 0.06 -0.04 0.17 27 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.11 0.03 -0.15 28 6 0.02 -0.00 0.01 -0.03 0.01 -0.04 -0.12 0.03 -0.16 29 6 -0.00 0.00 -0.02 0.01 -0.02 0.04 0.06 -0.05 0.18 30 6 -0.00 -0.00 0.00 0.01 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 0.31 0.10 -0.05 -0.38 -0.10 -0.04 -0.05 -0.04 33 1 -0.11 0.11 -0.35 -0.01 -0.08 -0.06 0.00 -0.01 -0.04 34 1 0.24 0.09 0.23 -0.02 0.05 -0.01 0.07 -0.16 -0.03 35 1 0.11 0.05 0.13 0.11 -0.38 -0.21 -0.03 -0.02 -0.04 36 1 0.10 -0.28 -0.34 0.01 -0.33 -0.04 -0.03 0.07 0.09 37 1 0.14 0.13 0.12 -0.05 0.23 0.47 -0.03 -0.03 -0.03 38 1 -0.10 0.00 0.17 -0.03 0.03 -0.03 0.04 -0.00 -0.06 39 1 -0.05 0.31 0.08 0.00 -0.04 -0.02 0.00 -0.05 -0.01 40 1 -0.04 0.00 0.11 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 41 1 -0.02 -0.08 -0.12 -0.06 -0.01 0.01 -0.00 0.02 -0.02 42 1 0.02 -0.02 0.02 0.10 -0.05 -0.06 -0.11 0.08 0.07 43 1 0.02 0.01 -0.01 -0.13 -0.06 0.12 -0.07 -0.03 0.09 44 1 -0.07 0.02 0.06 0.12 -0.05 -0.10 -0.12 0.05 0.11 45 1 0.00 0.00 0.00 0.05 -0.01 0.03 0.36 -0.01 0.19 46 1 0.01 -0.01 -0.01 0.02 0.01 -0.09 0.05 0.12 -0.39 47 1 0.02 0.00 0.01 -0.01 0.03 -0.07 0.02 0.14 -0.38 48 1 -0.00 0.02 -0.01 0.06 0.00 0.05 0.34 0.01 0.22 76 77 78 A A A Frequencies -- 1036.6338 1062.9553 1072.7789 Red. masses -- 2.9293 4.0327 2.2122 Frc consts -- 1.8547 2.6846 1.5000 IR Inten -- 24.2251 73.4688 6.5210 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.01 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 0.02 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.03 0.02 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.08 0.06 -0.03 0.15 7 7 -0.13 -0.02 0.20 -0.06 0.00 0.08 0.01 0.00 -0.01 8 7 0.03 0.00 -0.04 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 0.00 -0.11 -0.08 0.09 0.20 0.09 -0.03 0.02 0.10 11 6 0.05 0.08 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.02 12 6 -0.02 0.05 0.04 -0.14 -0.07 -0.02 0.02 -0.02 -0.04 13 6 -0.04 0.03 -0.00 0.20 0.01 0.01 -0.01 -0.01 0.01 14 6 -0.01 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.02 15 6 -0.01 -0.01 -0.03 -0.11 0.03 -0.16 0.00 0.03 -0.08 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 0.01 0.03 0.01 0.01 -0.02 18 6 -0.03 -0.01 0.00 0.03 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 0.01 21 6 0.10 -0.04 -0.09 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.02 0.01 -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 -0.00 0.00 0.02 0.01 -0.01 -0.11 -0.04 0.05 25 6 -0.03 0.06 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.04 -0.02 0.09 -0.00 0.00 -0.01 0.02 -0.01 0.04 27 6 -0.05 0.02 -0.07 0.01 -0.00 0.01 -0.03 0.01 -0.04 28 6 -0.03 0.02 -0.06 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.02 0.07 -0.00 -0.00 0.00 0.03 0.02 -0.04 30 6 0.02 0.01 -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 0.03 -0.11 -0.01 0.29 -0.16 0.15 33 1 -0.02 0.08 0.02 -0.10 0.03 -0.43 0.02 -0.08 0.03 34 1 -0.05 0.28 0.11 0.26 -0.16 0.12 -0.04 -0.03 -0.07 35 1 -0.03 0.25 0.16 -0.08 0.05 -0.03 0.09 -0.02 0.08 36 1 0.03 0.10 -0.12 -0.06 0.23 0.23 0.05 -0.19 -0.16 37 1 0.08 -0.11 -0.27 -0.06 -0.12 -0.15 0.06 0.13 0.18 38 1 -0.05 -0.01 0.13 0.13 -0.01 -0.24 0.00 0.02 -0.04 39 1 -0.02 0.11 0.03 -0.10 -0.12 -0.10 0.02 -0.01 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.04 -0.02 0.01 0.08 0.07 -0.16 -0.11 -0.03 0.04 42 1 0.18 -0.14 -0.11 0.18 -0.12 -0.09 -0.05 0.04 0.02 43 1 0.09 0.04 -0.06 0.04 0.01 -0.04 0.47 0.21 -0.47 44 1 0.18 -0.08 -0.15 0.07 -0.03 -0.08 0.00 -0.00 0.00 45 1 0.21 0.00 0.10 -0.03 0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.07 -0.21 -0.02 -0.02 0.06 0.03 0.05 -0.14 47 1 0.04 0.07 -0.19 -0.03 -0.02 0.03 0.09 0.03 -0.04 48 1 0.18 0.01 0.08 -0.03 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1107.3172 1118.5594 1131.5885 Red. masses -- 2.9314 2.2426 1.7803 Frc consts -- 2.1177 1.6532 1.3432 IR Inten -- 3.5320 90.0191 17.9440 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 -0.03 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 0.04 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.06 11 6 -0.03 -0.10 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.02 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 0.12 -0.03 -0.09 -0.06 -0.00 0.01 15 6 0.11 0.00 0.15 -0.02 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.01 0.01 -0.06 -0.01 0.01 -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 -0.07 -0.03 0.04 -0.01 -0.01 0.01 0.02 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 0.02 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.00 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 -0.02 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 0.01 32 1 -0.21 -0.09 -0.22 -0.12 0.04 0.09 0.32 -0.01 0.16 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 0.02 -0.09 0.12 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.03 0.10 -0.12 -0.27 -0.40 0.09 0.10 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.17 0.32 0.06 -0.13 -0.21 37 1 0.03 0.11 0.13 -0.19 -0.16 -0.10 0.11 0.09 0.06 38 1 0.06 -0.02 -0.04 -0.10 0.01 0.18 0.02 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 0.08 -0.03 0.20 0.13 -0.01 0.19 0.18 -0.01 0.22 41 1 0.58 0.17 -0.19 0.38 0.11 -0.13 0.45 0.13 -0.14 42 1 0.06 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.20 0.09 -0.23 0.14 0.09 -0.15 -0.20 -0.11 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.03 -0.02 45 1 0.14 0.02 0.03 0.07 0.02 0.00 -0.19 -0.04 0.00 46 1 0.02 0.04 -0.10 -0.03 -0.02 0.02 0.08 0.03 -0.05 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.08 0.05 -0.10 48 1 0.09 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1144.8899 1162.6955 1169.1267 Red. masses -- 1.4234 1.8085 2.0334 Frc consts -- 1.0993 1.4404 1.6376 IR Inten -- 4.8714 51.0150 20.2037 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 0.02 0.00 0.01 4 8 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.03 5 7 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.01 0.09 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 0.01 0.02 -0.01 -0.03 8 7 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.00 0.02 -0.00 -0.00 0.06 0.06 0.01 -0.09 11 6 0.04 -0.00 -0.02 -0.03 0.00 -0.06 0.05 -0.03 0.09 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.02 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.12 -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 -0.07 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.01 0.00 -0.00 -0.00 18 6 0.02 0.00 0.01 -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 0.01 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.02 -0.00 0.02 0.07 -0.03 -0.06 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 -0.09 -0.01 -0.04 -0.04 -0.00 -0.02 24 6 0.06 -0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.01 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.03 0.02 0.02 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.02 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 0.04 0.02 -0.04 -0.00 0.00 -0.00 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 0.08 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.02 -0.05 0.01 0.01 -0.06 -0.04 -0.10 0.41 0.04 34 1 -0.03 0.04 -0.00 -0.02 0.04 -0.00 0.15 -0.39 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.05 0.09 -0.17 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.17 -0.04 37 1 0.05 0.03 0.01 0.00 -0.07 -0.12 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 -0.03 0.33 0.03 0.27 0.10 0.02 0.10 40 1 0.05 -0.00 0.05 0.55 0.02 0.44 0.37 0.02 0.26 41 1 0.08 0.02 -0.02 -0.37 -0.10 0.08 0.09 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.03 0.02 0.18 -0.17 -0.07 43 1 -0.01 -0.00 0.01 0.02 0.01 -0.03 -0.02 -0.02 0.03 44 1 0.01 -0.01 -0.01 0.07 -0.04 -0.05 -0.15 0.10 0.10 45 1 0.36 0.07 -0.05 0.01 0.00 0.00 -0.02 -0.00 -0.01 46 1 -0.35 -0.20 0.41 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.30 -0.15 0.30 0.01 0.00 -0.00 -0.01 -0.00 -0.00 48 1 0.48 0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1175.1529 1196.6740 1206.0525 Red. masses -- 1.7929 2.4773 1.3664 Frc consts -- 1.4588 2.0901 1.1710 IR Inten -- 40.9360 12.3212 7.0456 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 -0.01 0.01 -0.03 -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 -0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 -0.00 5 7 0.04 -0.05 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.02 0.01 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 -0.01 -0.00 -0.00 0.12 0.02 0.19 0.01 0.00 0.01 11 6 -0.00 -0.00 -0.01 -0.05 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 0.02 0.00 0.00 -0.16 -0.04 0.01 -0.01 -0.00 0.00 14 6 -0.00 -0.00 0.01 0.02 -0.04 0.05 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.01 16 6 -0.00 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 -0.08 -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 0.04 0.06 -0.11 0.01 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 -0.01 0.01 23 6 -0.01 -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 0.02 0.01 -0.01 25 6 -0.08 -0.05 0.16 -0.01 -0.01 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 0.03 -0.01 0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.01 0.00 -0.02 -0.20 0.02 -0.20 -0.03 0.00 -0.02 33 1 -0.01 -0.01 -0.01 -0.09 0.16 -0.03 -0.00 0.00 -0.00 34 1 -0.06 0.13 0.00 0.09 -0.11 -0.03 0.00 0.00 0.00 35 1 -0.00 0.01 0.01 -0.08 0.15 0.06 -0.01 0.01 0.00 36 1 0.00 0.01 -0.00 -0.01 0.17 0.04 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 0.00 -0.11 -0.16 -0.00 -0.01 -0.01 38 1 0.01 0.00 -0.01 0.02 0.01 -0.02 0.00 0.00 -0.00 39 1 0.05 0.00 0.04 -0.34 -0.02 -0.35 -0.01 -0.00 -0.02 40 1 0.02 -0.00 0.03 0.27 0.02 0.14 0.01 0.00 0.01 41 1 -0.08 -0.02 0.01 0.50 0.13 -0.09 0.02 0.00 -0.00 42 1 -0.38 0.60 -0.10 0.00 0.02 -0.02 -0.01 0.01 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 0.11 0.04 -0.09 44 1 -0.43 0.17 0.40 -0.04 0.02 0.04 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 0.04 0.00 0.01 -0.38 -0.04 -0.06 46 1 0.00 0.00 -0.00 0.04 0.03 -0.07 -0.13 -0.11 0.28 47 1 -0.00 -0.00 0.00 -0.02 -0.02 0.04 0.32 0.23 -0.51 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 0.51 0.07 0.07 88 89 90 A A A Frequencies -- 1228.4851 1235.7147 1240.9482 Red. masses -- 2.4586 1.7659 1.8578 Frc consts -- 2.1861 1.5888 1.6856 IR Inten -- 25.9078 35.9274 3.6255 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 -0.04 -0.02 0.03 -0.00 6 7 0.04 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 -0.01 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.01 0.02 -0.04 9 7 -0.07 -0.02 0.03 -0.03 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.09 0.04 -0.07 -0.03 -0.01 0.02 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.01 0.02 -0.02 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 0.02 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 -0.00 -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 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.02 -0.06 0.00 -0.00 0.02 -0.02 -0.02 0.06 19 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 21 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 22 6 0.09 0.03 -0.06 -0.01 -0.00 0.01 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 24 6 -0.13 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.02 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.07 -0.02 -0.01 0.03 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.03 -0.02 -0.00 -0.00 -0.02 0.01 -0.03 28 6 0.08 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.05 0.02 0.00 0.00 0.01 -0.01 0.03 30 6 0.18 0.06 -0.09 0.08 0.03 -0.04 0.13 0.04 -0.05 31 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 0.02 -0.05 -0.00 -0.09 0.15 0.06 0.01 -0.03 -0.05 33 1 -0.01 0.06 0.03 0.00 -0.10 -0.10 0.01 -0.01 0.02 34 1 0.00 -0.10 -0.05 0.03 0.27 0.16 -0.02 -0.05 -0.04 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 -0.00 0.04 0.04 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.03 0.01 0.01 -0.03 37 1 -0.02 -0.04 -0.04 -0.02 0.07 0.11 0.02 -0.01 -0.03 38 1 -0.03 0.00 0.05 0.10 -0.00 -0.14 -0.02 0.00 0.03 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.02 0.13 0.01 0.08 -0.04 -0.00 -0.03 41 1 -0.01 -0.00 -0.01 0.03 0.00 0.02 -0.01 -0.00 -0.01 42 1 0.08 -0.09 -0.01 -0.34 0.43 0.02 0.15 -0.20 0.00 43 1 -0.44 -0.19 0.37 0.10 0.03 -0.08 0.47 0.19 -0.38 44 1 -0.08 0.05 0.05 0.38 -0.25 -0.25 -0.19 0.12 0.13 45 1 -0.31 -0.08 0.06 -0.22 -0.04 0.01 -0.45 -0.07 0.01 46 1 -0.30 -0.16 0.31 -0.12 -0.07 0.13 -0.19 -0.11 0.24 47 1 0.18 0.08 -0.14 0.02 0.01 -0.01 -0.04 -0.02 0.03 48 1 0.25 0.06 -0.04 -0.05 -0.01 -0.00 -0.25 -0.05 0.01 91 92 93 A A A Frequencies -- 1251.0200 1264.3239 1309.3233 Red. masses -- 2.4400 1.8120 4.0509 Frc consts -- 2.2499 1.7066 4.0917 IR Inten -- 16.3873 20.3796 67.1103 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 0.00 -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 0.01 0.00 0.01 7 7 -0.01 0.09 -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 0.05 11 6 -0.01 0.06 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 12 6 -0.02 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 -0.05 0.01 -0.07 14 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.06 0.04 -0.11 -0.11 0.02 -0.18 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 -0.02 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.01 0.02 -0.00 0.02 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 -0.01 0.07 0.34 0.08 -0.05 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 25 6 0.02 0.00 -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 0.01 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 0.01 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 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 0.10 -0.20 -0.09 -0.05 0.07 -0.00 -0.01 0.06 0.01 33 1 -0.08 0.29 0.12 -0.01 0.00 -0.03 0.02 -0.04 -0.04 34 1 0.01 -0.35 -0.21 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.11 0.07 -0.00 0.00 -0.00 -0.01 0.01 -0.00 36 1 0.01 0.07 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.06 -0.10 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.10 0.00 0.16 -0.01 -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 -0.17 40 1 -0.15 -0.01 -0.10 -0.32 -0.00 -0.29 0.18 0.01 0.14 41 1 0.02 0.01 -0.02 0.29 0.07 -0.05 -0.57 -0.18 0.27 42 1 -0.19 0.32 -0.08 0.00 -0.01 0.01 0.01 -0.01 -0.01 43 1 0.08 0.04 -0.06 -0.01 -0.01 0.01 -0.00 -0.00 0.02 44 1 0.37 -0.22 -0.26 -0.02 0.01 0.02 -0.01 0.00 0.01 45 1 -0.05 -0.01 -0.00 0.00 -0.00 0.00 0.04 0.00 0.01 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.02 -0.02 0.04 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.05 -0.01 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 94 95 96 A A A Frequencies -- 1312.6847 1318.6623 1333.5013 Red. masses -- 3.6270 2.9369 1.8385 Frc consts -- 3.6823 3.0089 1.9262 IR Inten -- 18.5551 42.4778 10.7408 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 0.01 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 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.04 0.07 6 7 -0.13 -0.01 -0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.08 0.12 -0.02 -0.02 0.06 -0.04 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.11 0.02 0.04 -0.07 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 -0.02 -0.01 -0.02 -0.06 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.01 -0.11 -0.04 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.02 -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 -0.04 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.04 0.02 -0.04 17 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.23 0.01 0.18 0.02 0.00 0.01 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.03 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.02 -0.03 0.01 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.06 24 6 0.02 -0.08 0.25 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.01 -0.04 0.06 26 6 -0.10 -0.00 -0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.03 0.01 -0.05 -0.00 0.00 -0.01 0.00 0.00 -0.01 28 6 0.05 0.03 -0.07 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 0.06 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 0.00 -0.03 0.11 -0.22 -0.05 -0.22 0.78 0.29 33 1 0.02 -0.07 -0.02 -0.04 0.25 0.01 0.02 -0.08 0.06 34 1 -0.04 0.03 -0.01 0.13 -0.41 -0.04 -0.07 0.09 -0.03 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 0.15 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.09 0.05 0.13 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.09 0.01 -0.12 39 1 -0.03 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.05 40 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.03 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.04 -0.06 0.01 0.12 -0.16 0.01 43 1 0.05 0.05 -0.17 0.00 0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.11 0.08 -0.10 0.00 45 1 -0.47 -0.06 -0.07 -0.05 -0.01 -0.01 0.01 0.00 -0.00 46 1 0.26 0.21 -0.49 0.02 0.02 -0.05 -0.00 -0.00 0.00 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 48 1 0.34 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.5104 1347.4591 1356.5007 Red. masses -- 2.1400 3.2930 2.8978 Frc consts -- 2.2556 3.5227 3.1416 IR Inten -- 4.9759 22.0197 14.7074 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 0.02 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 0.01 0.01 0.00 -0.01 -0.00 0.01 5 7 0.00 0.00 -0.00 0.02 0.12 -0.10 0.00 -0.05 0.02 6 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.02 7 7 0.00 -0.00 0.00 0.02 -0.09 0.07 -0.00 0.02 -0.02 8 7 -0.00 -0.00 0.00 -0.02 -0.11 0.13 0.01 0.04 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.07 -0.01 -0.02 0.06 0.01 -0.07 11 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.06 0.06 12 6 -0.00 -0.00 0.00 0.01 -0.08 0.03 -0.01 0.05 0.02 13 6 0.00 0.00 -0.00 -0.01 -0.04 0.16 -0.05 -0.04 0.15 14 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.03 -0.03 0.01 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 0.08 0.03 -0.07 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 -0.01 0.10 0.00 0.07 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 -0.08 0.00 -0.09 20 6 -0.00 -0.00 0.00 0.10 0.03 -0.05 0.12 0.03 -0.04 21 6 -0.00 0.00 -0.00 -0.01 0.07 -0.06 -0.00 -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 -0.00 -0.03 0.12 -0.00 -0.03 0.12 24 6 0.01 -0.01 0.05 0.02 -0.00 0.02 -0.08 0.01 -0.07 25 6 0.00 0.00 -0.00 0.03 0.04 -0.08 -0.02 -0.00 0.03 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 -0.01 -0.02 -0.02 0.04 28 6 0.01 0.02 -0.06 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 0.22 0.00 -0.00 0.00 -0.01 0.01 -0.02 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.03 0.00 0.02 0.17 0.12 -0.08 -0.47 -0.35 33 1 -0.00 0.02 0.00 -0.14 0.63 0.09 0.11 -0.41 -0.17 34 1 0.01 -0.01 0.00 0.13 -0.37 -0.04 -0.08 0.13 0.02 35 1 -0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 0.05 0.09 36 1 0.00 0.00 -0.00 0.00 -0.03 0.03 0.02 -0.00 -0.11 37 1 0.00 -0.00 -0.00 -0.04 0.00 0.01 0.09 -0.01 -0.07 38 1 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.07 0.00 0.01 -0.00 40 1 0.00 -0.00 0.00 0.02 0.00 0.01 0.08 0.01 0.04 41 1 -0.00 -0.00 0.00 -0.13 -0.03 0.02 -0.09 -0.02 0.03 42 1 -0.01 0.01 -0.00 -0.18 0.30 -0.06 0.04 -0.09 0.04 43 1 -0.06 -0.02 0.06 -0.00 -0.00 0.01 0.04 0.03 -0.08 44 1 -0.00 0.01 -0.00 -0.08 0.12 -0.01 0.03 -0.03 -0.01 45 1 0.44 0.07 0.01 -0.05 -0.01 -0.01 0.22 0.03 0.02 46 1 -0.22 -0.14 0.30 0.02 0.01 -0.03 -0.07 -0.05 0.10 47 1 0.23 0.18 -0.41 -0.03 -0.02 0.04 0.15 0.10 -0.20 48 1 -0.52 -0.07 -0.08 0.04 0.01 0.00 -0.17 -0.02 -0.03 100 101 102 A A A Frequencies -- 1361.0914 1373.7262 1396.8430 Red. masses -- 3.2091 1.5287 2.4238 Frc consts -- 3.5027 1.6997 2.7864 IR Inten -- 1.7517 8.9273 27.5934 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 -0.01 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 -0.01 0.02 0.01 5 7 -0.01 0.04 -0.02 0.04 -0.03 0.02 -0.05 -0.01 0.08 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 -0.04 0.04 -0.01 0.07 -0.06 0.01 -0.09 0.07 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 -0.03 0.01 -0.01 -0.01 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.01 0.05 0.03 0.06 12 6 0.02 -0.03 -0.01 0.01 -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 0.01 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 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 0.00 0.00 -0.00 17 6 0.05 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.20 0.01 0.14 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 0.00 0.00 -0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.14 -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 -0.14 0.01 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.00 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.05 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 -0.09 0.34 0.10 0.07 -0.14 -0.02 -0.28 -0.12 -0.31 33 1 -0.06 0.27 0.10 -0.19 0.63 0.36 -0.05 0.11 0.30 34 1 0.04 -0.16 -0.05 0.03 0.50 0.20 0.05 0.40 0.16 35 1 0.03 -0.02 -0.02 -0.01 0.00 -0.00 0.04 0.02 0.07 36 1 -0.02 -0.02 0.06 0.01 -0.00 -0.03 -0.01 -0.00 -0.04 37 1 -0.03 0.02 0.05 0.00 -0.02 -0.03 0.07 0.02 -0.00 38 1 0.00 0.00 -0.00 0.10 0.01 -0.17 0.18 0.01 -0.30 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 0.01 0.00 -0.00 0.01 41 1 0.05 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.02 0.06 -0.04 -0.10 0.04 0.09 0.30 -0.25 -0.14 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.01 0.02 44 1 -0.03 0.03 0.01 0.06 -0.03 -0.06 -0.21 0.09 0.19 45 1 0.35 0.05 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.27 0.17 -0.35 0.01 0.01 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.02 0.00 0.00 103 104 105 A A A Frequencies -- 1404.4521 1413.1328 1442.5201 Red. masses -- 1.5767 1.2198 1.3854 Frc consts -- 1.8324 1.4352 1.6985 IR Inten -- 22.5023 0.7126 145.2848 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 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.03 0.00 -0.00 0.00 -0.04 0.02 0.02 6 7 -0.04 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.03 0.04 -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 0.06 0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.11 -0.00 11 6 -0.12 0.00 -0.08 -0.03 0.01 -0.01 0.03 -0.02 -0.01 12 6 -0.01 -0.01 -0.02 -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 -0.01 -0.02 14 6 0.04 0.03 0.03 0.02 -0.08 -0.10 -0.01 -0.01 -0.01 15 6 0.05 -0.01 0.06 0.00 -0.01 0.02 -0.01 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 20 6 0.03 0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 0.04 -0.03 -0.00 0.00 0.00 0.02 0.00 -0.03 22 6 -0.01 -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 -0.01 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 0.04 -0.04 -0.01 0.00 -0.00 -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 0.68 -0.13 0.53 0.16 -0.06 0.11 -0.09 0.08 -0.05 33 1 0.01 -0.08 0.02 0.00 -0.00 -0.00 -0.01 -0.04 0.11 34 1 0.00 0.19 0.08 0.00 0.00 0.00 0.03 0.27 0.12 35 1 -0.13 -0.09 -0.17 0.08 0.49 0.27 0.07 0.03 0.07 36 1 0.07 -0.03 -0.05 -0.24 0.31 0.37 -0.05 0.06 0.08 37 1 -0.12 -0.09 -0.11 -0.01 0.14 0.54 0.07 0.04 0.04 38 1 -0.02 -0.00 0.02 0.06 0.01 -0.10 -0.47 -0.05 0.76 39 1 0.02 -0.00 0.03 0.01 -0.00 0.01 0.03 -0.01 0.04 40 1 0.04 -0.00 0.04 0.01 -0.00 0.02 0.03 -0.00 0.06 41 1 -0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.07 -0.02 0.04 42 1 0.10 -0.09 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.03 43 1 0.02 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 -0.06 0.02 0.06 -0.01 0.00 0.00 0.05 -0.04 -0.02 45 1 -0.01 0.00 -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 -0.00 0.00 0.00 -0.00 47 1 0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1451.3912 1461.4556 1488.4619 Red. masses -- 3.0831 3.8683 1.6989 Frc consts -- 3.8266 4.8680 2.2176 IR Inten -- 12.7218 22.7301 33.5419 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 -0.01 0.02 0.01 0.01 -0.01 -0.00 5 7 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.11 -0.09 -0.07 6 7 0.03 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 -0.04 0.03 0.02 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 -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 -0.06 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.04 -0.01 -0.08 0.07 -0.03 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 0.22 0.00 0.19 -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 -0.18 -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 -0.08 0.04 0.06 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 0.02 -0.02 -0.01 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 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.12 0.11 -0.04 0.00 0.02 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.12 -0.10 -0.13 0.51 34 1 0.01 -0.01 0.00 0.19 -0.28 -0.04 0.68 -0.28 0.18 35 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.04 -0.01 0.03 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.02 -0.01 0.04 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 0.01 0.00 -0.01 38 1 0.00 0.00 -0.01 0.16 0.01 -0.28 -0.10 -0.01 0.16 39 1 -0.00 0.00 -0.00 0.09 -0.03 0.25 -0.02 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.32 -0.01 0.00 -0.03 41 1 0.00 0.00 -0.00 -0.42 -0.15 0.26 0.03 0.01 -0.03 42 1 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.04 -0.12 0.06 43 1 -0.11 -0.04 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.09 0.05 0.07 45 1 -0.49 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.13 -0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.05 0.13 -0.35 -0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.46 -0.03 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.6101 1501.7597 1509.1781 Red. masses -- 1.7716 1.0546 1.1486 Frc consts -- 2.3349 1.4013 1.5414 IR Inten -- 20.7147 5.4356 10.6881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -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 0.00 0.00 5 7 -0.12 0.10 0.04 -0.01 0.01 0.00 -0.01 0.01 0.01 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 7 7 0.06 -0.07 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 8 7 0.01 -0.04 0.02 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 -0.03 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 11 6 -0.00 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.02 12 6 0.00 0.01 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 0.01 -0.00 0.01 -0.03 -0.03 0.02 -0.03 0.03 -0.02 15 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.05 19 6 0.01 0.00 -0.01 -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 0.07 -0.03 -0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.04 23 6 0.01 -0.00 0.02 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 -0.07 0.07 0.03 -0.00 0.00 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 -0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 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 -0.03 -0.01 0.04 0.04 0.09 0.10 -0.04 0.05 33 1 0.03 -0.50 0.51 0.00 -0.03 0.04 0.01 -0.04 0.02 34 1 0.47 0.06 0.19 0.04 -0.01 0.01 0.02 0.00 0.00 35 1 -0.10 0.07 -0.04 -0.02 -0.35 -0.16 0.55 -0.26 0.32 36 1 0.04 -0.04 -0.07 -0.04 0.59 -0.18 -0.20 -0.16 0.46 37 1 -0.10 -0.03 0.05 0.61 0.26 0.05 0.18 -0.03 -0.40 38 1 0.10 0.01 -0.19 0.03 0.00 -0.05 0.04 0.00 -0.07 39 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 -0.03 0.12 -0.07 -0.00 0.01 -0.00 -0.00 0.01 -0.01 43 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.06 0.02 -0.01 44 1 0.17 -0.09 -0.14 0.01 -0.00 -0.01 0.02 -0.01 -0.01 45 1 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.04 0.01 -0.00 46 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.04 0.03 -0.06 47 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.04 0.02 -0.05 48 1 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.06 0.01 -0.01 112 113 114 A A A Frequencies -- 1512.5424 1534.0795 1556.3902 Red. masses -- 2.9329 3.3516 3.8081 Frc consts -- 3.9533 4.6473 5.4350 IR Inten -- 2.3095 129.8032 83.2454 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 0.01 0.00 0.00 -0.00 5 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 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 -0.15 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 0.02 -0.00 -0.00 0.00 14 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.09 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.11 -0.05 0.13 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.16 -0.00 0.00 -0.00 18 6 -0.11 -0.08 0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.08 0.01 -0.14 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.08 -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 0.26 -0.04 22 6 0.07 0.06 -0.18 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 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.05 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.06 -0.01 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.11 -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 -0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 0.01 -0.01 0.05 0.01 -0.02 0.17 -0.11 34 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.17 0.11 -0.05 35 1 0.29 -0.19 0.15 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.13 0.05 0.23 0.01 -0.01 -0.01 0.00 0.00 -0.00 37 1 0.22 0.04 -0.18 -0.02 -0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.02 0.00 -0.00 -0.03 0.01 0.01 -0.02 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 0.37 0.02 0.24 -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 0.01 -0.00 0.00 -0.00 0.00 0.38 -0.43 -0.07 43 1 -0.28 -0.08 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.21 -0.05 0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.22 -0.15 0.32 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.19 -0.12 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.30 -0.08 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1564.0649 1565.5790 1606.8029 Red. masses -- 3.5173 7.4570 6.9294 Frc consts -- 5.0696 10.7687 10.5407 IR Inten -- 16.4050 45.6367 0.2676 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 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 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.04 0.02 -0.02 -0.34 -0.11 0.16 -0.09 -0.04 0.06 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 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.08 -0.02 -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 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.02 -0.01 0.02 0.52 0.15 -0.15 0.13 0.04 -0.05 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.15 -0.08 0.19 -0.02 0.01 -0.05 -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 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 22 6 0.05 0.05 -0.14 -0.02 -0.02 0.06 -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 0.19 0.06 -0.08 0.02 0.04 -0.09 0.16 -0.08 0.33 25 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 26 6 -0.13 -0.01 -0.05 0.04 0.00 0.02 -0.17 0.02 -0.16 27 6 -0.01 -0.03 0.08 0.00 -0.03 0.10 -0.01 0.08 -0.23 28 6 -0.04 -0.06 0.14 -0.04 0.00 -0.02 -0.01 -0.09 0.24 29 6 -0.12 -0.02 -0.02 -0.13 -0.00 -0.06 0.17 -0.02 0.14 30 6 0.11 0.05 -0.09 0.12 -0.01 0.08 -0.14 0.07 -0.28 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.03 -0.00 0.02 -0.38 0.01 -0.24 -0.10 -0.00 -0.07 33 1 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.01 -0.01 34 1 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.11 -0.04 0.06 0.02 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.08 0.12 0.13 -0.01 0.02 0.02 37 1 -0.00 -0.00 0.00 0.12 0.04 -0.01 0.02 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.02 -0.00 0.05 -0.00 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 43 1 -0.22 -0.06 0.05 -0.02 -0.02 0.06 0.03 -0.00 0.06 44 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 45 1 0.51 0.09 -0.02 -0.01 -0.00 0.01 0.28 0.10 -0.14 46 1 0.21 0.12 -0.23 0.18 0.08 -0.15 -0.27 -0.09 0.12 47 1 0.27 0.15 -0.30 0.01 0.04 -0.10 0.30 0.13 -0.20 48 1 0.39 0.06 0.02 0.28 0.07 -0.04 -0.26 -0.09 0.11 118 119 120 A A A Frequencies -- 1640.9075 1660.8122 1669.4152 Red. masses -- 8.4520 5.6912 7.3387 Frc consts -- 13.4084 9.2490 12.0503 IR Inten -- 54.5718 107.5677 139.3870 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 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.03 -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 0.05 -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 0.06 0.09 -0.35 0.00 0.00 -0.00 -0.21 -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 0.22 -0.01 -0.00 0.00 0.35 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.28 0.03 0.14 18 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.08 -0.24 0.01 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 -0.12 0.45 -0.00 -0.00 0.00 0.23 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.06 0.07 -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 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.10 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -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 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.05 -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 -0.00 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.32 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.02 -0.30 40 1 0.31 0.07 0.00 -0.00 0.00 -0.00 0.22 -0.03 0.33 41 1 -0.27 -0.03 -0.14 -0.01 -0.00 0.00 0.32 0.11 -0.17 42 1 0.00 -0.01 -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 -0.03 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.13 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.10 0.13 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.03 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2340.1903 3066.1960 3093.9808 Red. masses -- 12.6825 1.0360 1.0841 Frc consts -- 40.9221 5.7386 6.1142 IR Inten -- 138.7682 25.8683 4.1649 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 0.00 -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 -0.04 -0.03 -0.00 -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 -0.00 -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 0.01 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 -0.00 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 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.24 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.59 -0.40 0.69 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.04 35 1 -0.00 0.00 -0.00 -0.27 -0.17 0.31 0.06 0.04 -0.07 36 1 -0.00 0.00 0.00 0.55 0.08 0.23 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.25 0.58 -0.21 -0.01 0.02 -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 -0.01 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 -- 3102.6922 3136.4563 3166.9700 Red. masses -- 1.0621 1.1028 1.1022 Frc consts -- 6.0239 6.3920 6.5132 IR Inten -- 22.0251 31.7305 10.8248 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 0.01 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 -0.05 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 -0.04 -0.03 0.05 -0.02 -0.01 0.02 -0.06 -0.04 0.07 33 1 0.85 0.17 0.11 0.00 0.00 0.00 0.02 0.00 0.00 34 1 -0.19 -0.17 0.40 -0.00 -0.00 0.00 0.01 0.01 -0.03 35 1 0.01 0.00 -0.01 -0.08 -0.03 0.06 -0.53 -0.33 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.11 0.27 -0.33 -0.05 -0.15 37 1 -0.00 0.00 -0.00 0.25 -0.61 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 -- 3175.4649 3203.6953 3212.6310 Red. masses -- 1.1043 1.0881 1.0903 Frc consts -- 6.5610 6.5797 6.6303 IR Inten -- 1.3325 7.9789 3.8726 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 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -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 -0.45 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.31 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 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 -0.01 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 -0.01 -0.28 0.80 0.00 0.01 -0.03 46 1 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.27 0.01 -0.18 47 1 0.00 -0.00 0.00 -0.43 0.02 -0.28 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.03 -0.31 0.89 130 131 132 A A A Frequencies -- 3220.2811 3223.1524 3233.3187 Red. masses -- 1.0954 1.0894 1.0938 Frc consts -- 6.6929 6.6679 6.7372 IR Inten -- 7.9319 1.2638 1.0286 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 -0.03 -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 -0.04 -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 -0.07 0.00 -0.04 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 0.32 0.15 -0.36 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 -0.12 0.80 -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 -0.01 -0.17 0.49 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 -0.00 0.03 -0.00 0.00 -0.00 0.79 -0.03 0.51 47 1 0.71 -0.03 0.46 -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 -0.11 0.30 133 134 135 A A A Frequencies -- 3235.9532 3240.1983 3271.9133 Red. masses -- 1.0937 1.0936 1.0959 Frc consts -- 6.7476 6.7645 6.9121 IR Inten -- 3.5703 0.4764 3.3741 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 0.05 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 0.03 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 -0.25 0.61 0.07 0.03 -0.07 0.00 0.00 -0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.30 0.71 0.00 0.00 -0.00 41 1 0.17 -0.07 0.47 -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 0.15 0.13 -0.33 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 -0.01 0.65 -0.64 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 -- 3277.0227 3278.3336 3583.1806 Red. masses -- 1.1007 1.0945 1.0674 Frc consts -- 6.9641 6.9305 8.0744 IR Inten -- 1.0584 3.5026 422.3544 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 0.03 0.03 -0.07 -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 -0.03 0.03 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 -0.16 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 -0.36 -0.31 0.79 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.05 0.76 -0.00 -0.00 -0.00 44 1 -0.00 0.28 -0.27 -0.00 -0.00 0.00 0.00 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.05 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 -- 6700.38385******************** X 0.99972 0.01762 -0.01551 Y -0.01084 0.93259 0.36077 Z 0.02082 -0.36050 0.93253 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01293 0.00299 0.00283 Rotational constants (GHZ): 0.26935 0.06233 0.05906 Zero-point vibrational energy 939977.1 (Joules/Mol) 224.65992 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.08 27.74 31.86 52.22 56.49 (Kelvin) 68.07 80.47 94.11 102.23 137.55 175.36 197.79 208.64 232.90 267.10 287.84 305.32 324.67 341.76 344.45 397.24 407.00 410.49 429.94 459.02 488.60 511.01 552.70 571.71 587.60 589.90 637.27 671.22 692.02 744.06 758.00 772.76 815.66 817.67 837.77 849.31 879.33 887.93 897.19 918.70 949.16 952.16 986.77 995.82 1015.82 1033.39 1053.93 1079.12 1098.42 1112.28 1114.83 1119.76 1200.99 1212.66 1219.39 1236.06 1239.71 1256.95 1298.95 1314.29 1322.11 1388.82 1398.07 1402.21 1411.34 1417.83 1437.75 1455.95 1482.59 1486.69 1491.48 1529.36 1543.49 1593.18 1609.36 1628.10 1647.24 1672.86 1682.11 1690.78 1721.75 1735.24 1767.52 1777.92 1785.45 1799.94 1819.08 1883.82 1888.66 1897.26 1918.61 1924.38 1938.69 1951.70 1958.31 1976.49 2009.75 2020.69 2033.18 2075.46 2088.23 2102.71 2141.56 2151.85 2160.70 2171.37 2176.21 2207.20 2239.30 2250.34 2252.52 2311.83 2360.90 2389.54 2401.92 3367.01 4411.57 4451.55 4464.08 4512.66 4556.56 4568.79 4609.40 4622.26 4633.27 4637.40 4652.02 4655.81 4661.92 4707.55 4714.90 4716.79 5155.40 Zero-point correction= 0.358018 (Hartree/Particle) Thermal correction to Energy= 0.384560 Thermal correction to Enthalpy= 0.385504 Thermal correction to Gibbs Free Energy= 0.297279 Sum of electronic and zero-point Energies= -1795.077480 Sum of electronic and thermal Energies= -1795.050938 Sum of electronic and thermal Enthalpies= -1795.049994 Sum of electronic and thermal Free Energies= -1795.138219 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.315 101.816 185.686 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.026 Vibrational 239.537 95.854 104.545 Vibration 1 0.593 1.987 7.917 Vibration 2 0.593 1.986 6.707 Vibration 3 0.593 1.985 6.432 Vibration 4 0.594 1.982 5.452 Vibration 5 0.594 1.981 5.296 Vibration 6 0.595 1.979 4.927 Vibration 7 0.596 1.975 4.596 Vibration 8 0.597 1.971 4.287 Vibration 9 0.598 1.968 4.124 Vibration 10 0.603 1.952 3.542 Vibration 11 0.609 1.931 3.070 Vibration 12 0.614 1.916 2.839 Vibration 13 0.616 1.908 2.737 Vibration 14 0.622 1.889 2.528 Vibration 15 0.632 1.859 2.271 Vibration 16 0.638 1.840 2.133 Vibration 17 0.643 1.822 2.025 Vibration 18 0.650 1.802 1.913 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.807 Vibration 21 0.678 1.718 1.558 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.676 1.423 Vibration 25 0.705 1.637 1.315 Vibration 26 0.720 1.596 1.214 Vibration 27 0.731 1.565 1.143 Vibration 28 0.753 1.504 1.023 Vibration 29 0.764 1.476 0.972 Vibration 30 0.773 1.452 0.932 Vibration 31 0.774 1.449 0.927 Vibration 32 0.803 1.376 0.817 Vibration 33 0.824 1.324 0.747 Vibration 34 0.837 1.292 0.707 Vibration 35 0.872 1.212 0.617 Vibration 36 0.882 1.191 0.594 Vibration 37 0.892 1.168 0.572 Vibration 38 0.923 1.103 0.510 Vibration 39 0.924 1.100 0.507 Vibration 40 0.939 1.070 0.481 Vibration 41 0.948 1.052 0.467 Vibration 42 0.970 1.008 0.431 Vibration 43 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.182571-136 -136.738568 -314.852188 Total V=0 0.867569D+28 27.938304 64.330323 Vib (Bot) 0.184401-152 -152.734237 -351.683576 Vib (Bot) 1 0.197655D+02 1.295908 2.983938 Vib (Bot) 2 0.107456D+02 1.031230 2.374495 Vib (Bot) 3 0.935452D+01 0.971021 2.235860 Vib (Bot) 4 0.570191D+01 0.756020 1.740801 Vib (Bot) 5 0.526999D+01 0.721810 1.662029 Vib (Bot) 6 0.437050D+01 0.640532 1.474878 Vib (Bot) 7 0.369390D+01 0.567485 1.306683 Vib (Bot) 8 0.315509D+01 0.499012 1.149018 Vib (Bot) 9 0.290214D+01 0.462719 1.065450 Vib (Bot) 10 0.214849D+01 0.332134 0.764767 Vib (Bot) 11 0.167591D+01 0.224251 0.516356 Vib (Bot) 12 0.148011D+01 0.170294 0.392116 Vib (Bot) 13 0.140028D+01 0.146215 0.336672 Vib (Bot) 14 0.124817D+01 0.096273 0.221676 Vib (Bot) 15 0.107979D+01 0.033338 0.076763 Vib (Bot) 16 0.996677D+00 -0.001446 -0.003329 Vib (Bot) 17 0.935123D+00 -0.029131 -0.067078 Vib (Bot) 18 0.874460D+00 -0.058260 -0.134149 Vib (Bot) 19 0.826392D+00 -0.082814 -0.190687 Vib (Bot) 20 0.819245D+00 -0.086586 -0.199372 Vib (Bot) 21 0.697794D+00 -0.156273 -0.359831 Vib (Bot) 22 0.678632D+00 -0.168366 -0.387677 Vib (Bot) 23 0.671981D+00 -0.172643 -0.397525 Vib (Bot) 24 0.636838D+00 -0.195971 -0.451240 Vib (Bot) 25 0.589556D+00 -0.229475 -0.528385 Vib (Bot) 26 0.546923D+00 -0.262074 -0.603447 Vib (Bot) 27 0.517713D+00 -0.285911 -0.658334 Vib (Bot) 28 0.469301D+00 -0.328549 -0.756511 Vib (Bot) 29 0.449417D+00 -0.347350 -0.799804 Vib (Bot) 30 0.433721D+00 -0.362790 -0.835354 Vib (Bot) 31 0.431512D+00 -0.365008 -0.840461 Vib (Bot) 32 0.389380D+00 -0.409626 -0.943199 Vib (Bot) 33 0.362617D+00 -0.440551 -1.014407 Vib (Bot) 34 0.347429D+00 -0.459134 -1.057196 Vib (Bot) 35 0.312941D+00 -0.504538 -1.161741 Vib (Bot) 36 0.304460D+00 -0.516470 -1.189216 Vib (Bot) 37 0.295794D+00 -0.529011 -1.218093 Vib (Bot) 38 0.272309D+00 -0.564938 -1.300817 Vib (Bot) 39 0.271264D+00 -0.566608 -1.304664 Vib (Bot) 40 0.261104D+00 -0.583187 -1.342838 Vib (Bot) 41 0.255475D+00 -0.592651 -1.364629 Vib (Bot) 42 0.241511D+00 -0.617062 -1.420839 Vib (Bot) 43 0.237680D+00 -0.624008 -1.436831 Vib (V=0) 0.876265D+12 11.942635 27.498934 Vib (V=0) 1 0.202718D+02 1.306893 3.009232 Vib (V=0) 2 0.112572D+02 1.051431 2.421009 Vib (V=0) 3 0.986787D+01 0.994223 2.289284 Vib (V=0) 4 0.622379D+01 0.794055 1.828379 Vib (V=0) 5 0.579366D+01 0.762953 1.756764 Vib (V=0) 6 0.489901D+01 0.690109 1.589034 Vib (V=0) 7 0.422759D+01 0.626093 1.441631 Vib (V=0) 8 0.369447D+01 0.567552 1.306836 Vib (V=0) 9 0.344490D+01 0.537177 1.236895 Vib (V=0) 10 0.270591D+01 0.432313 0.995437 Vib (V=0) 11 0.224891D+01 0.351971 0.810444 Vib (V=0) 12 0.206228D+01 0.314348 0.723813 Vib (V=0) 13 0.198687D+01 0.298170 0.686561 Vib (V=0) 14 0.184459D+01 0.265900 0.612257 Vib (V=0) 15 0.168993D+01 0.227869 0.524688 Vib (V=0) 16 0.161506D+01 0.208189 0.479374 Vib (V=0) 17 0.156040D+01 0.193237 0.444944 Vib (V=0) 18 0.150731D+01 0.178204 0.410329 Vib (V=0) 19 0.146588D+01 0.166098 0.382455 Vib (V=0) 20 0.145977D+01 0.164285 0.378280 Vib (V=0) 21 0.135844D+01 0.133040 0.306336 Vib (V=0) 22 0.134294D+01 0.128055 0.294858 Vib (V=0) 23 0.133759D+01 0.126323 0.290870 Vib (V=0) 24 0.130967D+01 0.117161 0.269774 Vib (V=0) 25 0.127303D+01 0.104839 0.241400 Vib (V=0) 26 0.124103D+01 0.093782 0.215941 Vib (V=0) 27 0.121974D+01 0.086268 0.198638 Vib (V=0) 28 0.118574D+01 0.073990 0.170369 Vib (V=0) 29 0.117229D+01 0.069036 0.158960 Vib (V=0) 30 0.116190D+01 0.065169 0.150058 Vib (V=0) 31 0.116046D+01 0.064629 0.148813 Vib (V=0) 32 0.113373D+01 0.054511 0.125515 Vib (V=0) 33 0.111765D+01 0.048306 0.111228 Vib (V=0) 34 0.110886D+01 0.044875 0.103330 Vib (V=0) 35 0.108986D+01 0.037370 0.086047 Vib (V=0) 36 0.108540D+01 0.035591 0.081951 Vib (V=0) 37 0.108094D+01 0.033803 0.077833 Vib (V=0) 38 0.106934D+01 0.029117 0.067045 Vib (V=0) 39 0.106884D+01 0.028914 0.066578 Vib (V=0) 40 0.106407D+01 0.026970 0.062101 Vib (V=0) 41 0.106149D+01 0.025915 0.059671 Vib (V=0) 42 0.105527D+01 0.023365 0.053799 Vib (V=0) 43 0.105362D+01 0.022683 0.052229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.275629D+08 7.440326 17.131983 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000001230 -0.000000864 2 9 0.000000194 -0.000001206 -0.000000302 3 9 0.000000006 0.000000028 -0.000000097 4 8 -0.000000094 0.000000528 0.000000222 5 7 -0.000000179 -0.000000683 0.000001352 6 7 0.000000047 -0.000000016 -0.000000473 7 7 -0.000000206 0.000000100 0.000001386 8 7 -0.000000199 -0.000000791 0.000002079 9 7 -0.000000223 0.000001614 0.000000065 10 6 0.000000003 -0.000000103 0.000000034 11 6 0.000000156 -0.000000211 -0.000000658 12 6 0.000000009 -0.000000711 0.000000518 13 6 0.000000005 -0.000000043 -0.000000002 14 6 0.000000180 0.000000407 -0.000001168 15 6 0.000000255 -0.000000349 -0.000000770 16 6 0.000000111 -0.000000615 -0.000000147 17 6 -0.000000083 0.000000547 0.000000117 18 6 0.000000088 -0.000000259 -0.000000760 19 6 0.000000113 -0.000000602 -0.000000188 20 6 -0.000000084 0.000000587 0.000000083 21 6 -0.000000269 -0.000000771 0.000001514 22 6 0.000000286 -0.000000960 -0.000000742 23 6 0.000000007 0.000000006 -0.000000067 24 6 0.000000084 0.000000118 -0.000000460 25 6 -0.000000560 0.000000029 0.000002208 26 6 0.000000172 -0.000000137 -0.000000582 27 6 -0.000000042 0.000000786 -0.000000252 28 6 0.000000055 0.000000250 -0.000000467 29 6 -0.000000082 0.000001167 -0.000000085 30 6 -0.000000100 0.000000881 -0.000000159 31 6 -0.000000153 0.000001293 -0.000000056 32 1 0.000000242 -0.000000651 -0.000000876 33 1 -0.000000032 -0.000000587 0.000000574 34 1 0.000000057 -0.000001120 0.000000370 35 1 0.000000088 0.000000826 -0.000001010 36 1 0.000000167 0.000000507 -0.000001199 37 1 0.000000283 0.000000263 -0.000001680 38 1 -0.000000204 0.000000601 0.000000698 39 1 -0.000000157 0.000000993 0.000000231 40 1 0.000000181 -0.000001054 -0.000000314 41 1 -0.000000160 0.000001050 0.000000181 42 1 -0.000000072 -0.000001481 0.000001405 43 1 0.000000345 -0.000001305 -0.000000809 44 1 -0.000000481 0.000000280 0.000002474 45 1 0.000000216 -0.000000666 -0.000000723 46 1 -0.000000080 0.000000987 -0.000000168 47 1 0.000000076 0.000000023 -0.000000506 48 1 -0.000000213 0.000001683 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000146 RMS 0.000000023 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 --- 0.00107 0.00210 0.00240 0.00320 0.00441 Eigenvalues --- 0.00558 0.00889 0.01059 0.01429 0.01501 Eigenvalues --- 0.01588 0.01651 0.01749 0.01750 0.01775 Eigenvalues --- 0.01872 0.01924 0.02211 0.02244 0.02317 Eigenvalues --- 0.02346 0.02379 0.02397 0.02483 0.02498 Eigenvalues --- 0.02695 0.02720 0.02848 0.02868 0.03364 Eigenvalues --- 0.03690 0.03713 0.03779 0.04235 0.04422 Eigenvalues --- 0.04572 0.04673 0.04766 0.04884 0.05205 Eigenvalues --- 0.05373 0.05790 0.06080 0.06432 0.07251 Eigenvalues --- 0.07603 0.07819 0.08238 0.08265 0.09600 Eigenvalues --- 0.10018 0.10725 0.11137 0.11352 0.11707 Eigenvalues --- 0.11844 0.11958 0.12026 0.12292 0.12404 Eigenvalues --- 0.12837 0.13440 0.14094 0.14861 0.15718 Eigenvalues --- 0.16285 0.17395 0.17595 0.17659 0.17798 Eigenvalues --- 0.18251 0.18640 0.18901 0.19189 0.19453 Eigenvalues --- 0.19671 0.20145 0.20473 0.20707 0.20923 Eigenvalues --- 0.21740 0.22636 0.22964 0.23251 0.24362 Eigenvalues --- 0.25822 0.26279 0.26598 0.27084 0.28456 Eigenvalues --- 0.28550 0.29262 0.29862 0.30899 0.31447 Eigenvalues --- 0.33680 0.34131 0.34174 0.34500 0.34605 Eigenvalues --- 0.34741 0.35338 0.35468 0.35920 0.36091 Eigenvalues --- 0.36344 0.36588 0.36764 0.36815 0.36893 Eigenvalues --- 0.37338 0.37429 0.37451 0.37678 0.38106 Eigenvalues --- 0.38320 0.39250 0.40304 0.41446 0.42308 Eigenvalues --- 0.42499 0.43001 0.43928 0.44643 0.45895 Eigenvalues --- 0.46352 0.46701 0.47079 0.47255 0.48312 Eigenvalues --- 0.49186 0.49879 0.51487 0.52666 0.52928 Eigenvalues --- 0.57167 0.60482 1.23768 Angle between quadratic step and forces= 80.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34177 0.00000 0.00000 0.00000 0.00000 3.34177 R2 3.26043 0.00000 0.00000 0.00000 0.00000 3.26043 R3 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R4 2.54652 0.00000 0.00000 0.00000 0.00000 2.54652 R5 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R6 1.84847 0.00000 0.00000 0.00000 0.00000 1.84847 R7 2.57439 0.00000 0.00000 0.00000 0.00000 2.57440 R8 2.75431 0.00000 0.00000 0.00000 0.00000 2.75431 R9 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R10 2.45384 -0.00000 0.00000 -0.00000 -0.00000 2.45384 R11 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R12 2.50822 0.00000 0.00000 0.00000 0.00000 2.50822 R13 2.50647 -0.00000 0.00000 -0.00000 -0.00000 2.50647 R14 2.56734 -0.00000 0.00000 -0.00000 -0.00000 2.56734 R15 2.19975 -0.00000 0.00000 -0.00000 -0.00000 2.19975 R16 2.97171 -0.00000 0.00000 -0.00000 -0.00000 2.97171 R17 2.93936 0.00000 0.00000 -0.00000 -0.00000 2.93936 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90979 -0.00000 0.00000 0.00000 0.00000 2.90979 R20 2.85741 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R21 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R22 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R23 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R24 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R25 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R28 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R29 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R30 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R31 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R32 2.59795 0.00000 0.00000 0.00000 0.00000 2.59795 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62640 0.00000 0.00000 0.00000 0.00000 2.62640 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04244 -0.00000 0.00000 -0.00000 -0.00000 2.04244 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 R40 2.65815 0.00000 0.00000 -0.00000 -0.00000 2.65815 R41 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.62236 -0.00000 0.00000 -0.00000 -0.00000 2.62236 R44 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R45 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R46 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R47 2.65739 -0.00000 0.00000 -0.00000 -0.00000 2.65739 R48 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R49 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R50 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R51 2.70653 -0.00000 0.00000 -0.00000 -0.00000 2.70653 A1 1.55623 -0.00000 0.00000 -0.00000 -0.00000 1.55623 A2 1.87824 0.00000 0.00000 -0.00000 -0.00000 1.87824 A3 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A4 1.90586 -0.00000 0.00000 -0.00000 -0.00000 1.90586 A5 2.27689 0.00000 0.00000 0.00000 0.00000 2.27689 A6 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A7 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A8 1.79213 0.00000 0.00000 0.00000 0.00000 1.79214 A9 1.87032 -0.00000 0.00000 0.00000 0.00000 1.87032 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93141 0.00000 0.00000 -0.00000 -0.00000 1.93141 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A15 1.94347 -0.00000 0.00000 -0.00000 -0.00000 1.94347 A16 1.97776 0.00000 0.00000 0.00000 0.00000 1.97776 A17 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A18 1.91753 0.00000 0.00000 -0.00000 -0.00000 1.91753 A19 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A20 1.87013 -0.00000 0.00000 0.00000 0.00000 1.87013 A21 1.95480 0.00000 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0.01102 D103 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D104 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D105 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D106 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D108 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D111 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D112 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D117 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D120 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D121 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.160817D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7684 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7253 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3629 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3476 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4138 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9782 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3623 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4575 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3483 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2985 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3845 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3273 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3264 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3586 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1641 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5554 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5398 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5121 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0935 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0893 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3981 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3876 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3947 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3898 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3888 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4066 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4062 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3877 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0847 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3888 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0833 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4062 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0845 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4051 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0846 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4322 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1657 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6155 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.332 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.198 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.456 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5455 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6614 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6818 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1615 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1033 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6615 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9773 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3564 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5201 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3527 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.3175 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1354 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8664 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7745 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1506 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.0019 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.308 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3634 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5258 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2567 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3171 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0215 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8131 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1644 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2788 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7214 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9422 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8632 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6678 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3127 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3674 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7347 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8686 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.236 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9024 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8616 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.217 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8372 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9442 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4801 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8946 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6249 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2793 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0203 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7004 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5155 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5551 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9294 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6038 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8287 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5664 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.44 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6115 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9481 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5586 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4797 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9615 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8235 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.584 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5925 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8533 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6314 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5148 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9638 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3109 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7243 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9057 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7912 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.303 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9447 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2827 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7724 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9897 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2625 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7477 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6032 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1178 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.279 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9428 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9746 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3611 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5017 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2168 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5765 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.6678 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.6315 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.1763 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.7303 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0446 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9833 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.6637 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.3976 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.4962 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.8568 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.9182 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.232 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8744 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.8423 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.5152 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3991 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4268 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2308 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5587 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3104 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9627 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3914 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9827 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4457 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8332 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1722 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.288 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3908 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.6431 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.1829 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1382 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.8212 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7186 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3975 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.1914 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.3278 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.6392 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.5403 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.9405 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.3709 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.702 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.2212 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.4674 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2701 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.1065 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.9086 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.7149 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2987 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0778 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5476 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0023 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6469 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.8335 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.6166 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.972 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8336 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6166 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0281 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.633 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.4734 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.1043 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.7892 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.0931 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.8004 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0435 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9166 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6832 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2769 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8939 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3482 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2457 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8522 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1594 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1088 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8796 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0539 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9996 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4633 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0482 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7231 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8185 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0472 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.2905 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.761 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.9482 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.0002 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9967 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1043 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0084 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9074 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9717 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1302 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0817 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8164 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7347 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6315 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2142 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4196 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7762 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1078 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1739 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9421 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1114 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9367 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5281 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2972 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0315 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9107 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9137 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0285 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0352 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9742 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.791 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1481 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0748 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9862 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9827 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0437 -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 0.284812D+01 0.723921D+01 0.241474D+02 x -0.192781D+01 -0.490001D+01 -0.163447D+02 y -0.117672D+01 -0.299093D+01 -0.997667D+01 z 0.173513D+01 0.441026D+01 0.147110D+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 0.330377D+03 0.489568D+02 0.544718D+02 aniso 0.248605D+03 0.368395D+02 0.409895D+02 xx 0.459153D+03 0.680394D+02 0.757040D+02 yx 0.415984D+02 0.616425D+01 0.685865D+01 yy 0.215410D+03 0.319205D+02 0.355163D+02 zx -0.300026D+02 -0.444592D+01 -0.494676D+01 zy -0.545465D+02 -0.808295D+01 -0.899350D+01 zz 0.316568D+03 0.469106D+02 0.521951D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.90165454 -1.27450571 3.40129619 9 -2.21859155 0.69090006 7.45210308 9 -10.95135878 -0.65800756 8.29225756 8 -2.93223501 -0.29505975 -0.56130357 7 -2.62852742 4.71683370 1.87968976 7 2.74316278 -2.05458268 -0.89124813 7 -3.86636003 4.92161072 -0.36827479 7 -4.97522868 8.12770796 2.23684787 7 9.24716363 -2.37370028 -13.76370020 6 -2.24557044 0.01253033 2.00227244 6 -0.36461258 -2.18720885 2.67622045 6 -0.91283769 2.61103786 2.33606240 6 -4.59172986 -0.16109329 3.72345674 6 -1.46591548 -4.78169293 1.95327287 6 2.21903933 -1.86673354 1.49858754 6 -4.48527667 0.17929939 6.34125127 6 -6.97868067 -0.69372413 2.71200462 6 5.29102669 -1.72825838 -1.38810941 6 -6.57307591 0.02742297 7.92044775 6 -9.13544099 -0.86753434 4.21678309 6 -3.32404921 6.64145350 3.39748087 6 6.74988651 -1.28494008 0.71535019 6 -8.89116817 -0.49953950 6.80387755 6 6.17730073 -1.87036180 -4.02576234 6 -5.24923712 6.98952019 -0.04803009 6 8.75880655 -1.74024361 -4.64595161 6 4.40928848 -2.14148965 -5.99106138 6 9.55495850 -1.86713216 -7.14131020 6 5.18601317 -2.27190552 -8.49446473 6 7.76953562 -2.13406829 -9.09136305 6 8.58354153 -2.26679584 -11.66916971 1 -0.11258815 -2.11948641 4.72614334 1 0.63707662 2.73200102 0.97930317 1 -0.16744621 2.82802022 4.24248706 1 -1.70011437 -4.91399853 -0.08982683 1 -3.29999165 -5.07406830 2.85581517 1 -0.19105520 -6.28545887 2.57154639 1 -3.56748632 1.33089688 -1.16923446 1 -7.11633410 -0.98857588 0.69118273 1 -6.39130574 0.31022656 9.93917034 1 -10.97309612 -1.28086781 3.41242760 1 -2.58655536 6.88398951 5.28662335 1 8.76144369 -0.96431877 0.83694781 1 -6.48255392 7.69186297 -1.51743665 1 10.16883328 -1.54903315 -3.17055824 1 2.41962406 -2.24413786 -5.52016406 1 11.55080188 -1.76667769 -7.59566524 1 3.80520096 -2.47833399 -9.99494737 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.284812D+01 0.723921D+01 0.241474D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.284812D+01 0.723921D+01 0.241474D+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 0.330377D+03 0.489568D+02 0.544718D+02 aniso 0.248605D+03 0.368395D+02 0.409895D+02 xx 0.359904D+03 0.533323D+02 0.593402D+02 yx -0.857974D+01 -0.127139D+01 -0.141461D+01 yy 0.191131D+03 0.283227D+02 0.315133D+02 zx -0.619967D+02 -0.918696D+01 -0.102219D+02 zy 0.231217D+02 0.342628D+01 0.381225D+01 zz 0.440096D+03 0.652154D+02 0.725620D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7542729021,-1.797299 6883,2.573573217\F,-3.572541596,-1.0984260692,1.7588284309\F,-7.054925 4297,-1.1171237544,-1.3931801316\O,-0.8817162597,0.252797027,-1.295747 4855\N,-2.1019875118,2.0620330997,0.6957407613\N,1.5465086442,-1.02931 85481,0.2460347273\N,-1.7841730698,2.7642150871,-0.4275693688\N,-3.431 8528155,3.8132483395,0.7160609101\N,8.6484478037,1.0359520601,-1.64397 60087\C,-1.5683226564,-0.2253293448,-0.1560887038\C,-0.8954539645,-1.5 862274802,0.253975788\C,-1.4223826229,0.8083419249,0.9970049903\C,-3.0 569193862,-0.4680121771,-0.4795247042\C,-0.8147734971,-2.5541953578,-0 .9408018671\C,0.4748410926,-1.4147559735,0.8698170693\C,-3.9855825218, -0.8891181323,0.4769620869\C,-3.5491524147,-0.2793246811,-1.777021402\ C,2.6588773639,-1.0006284607,1.0698061138\C,-5.3275275421,-1.114229583 ,0.2050468159\C,-4.8885279061,-0.4921997404,-2.1024241357\C,-3.0858957 125,2.7045854242,1.3567133795\C,2.4168849387,-1.3849650535,2.367393974 9\C,-5.7565660063,-0.9062107333,-1.1004349118\C,3.9521826093,-0.572674 1896,0.5058497907\C,-2.6124911709,3.7995838198,-0.367539187\C,5.139503 0594,-0.6129284641,1.2590150058\C,4.0118335953,-0.1086601499,-0.820284 4235\C,6.3463286929,-0.2005993814,0.7119782471\C,5.214511573,0.3055457 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CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 3 hours 39 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 54 minutes 53.8 seconds. File lengths (MBytes): RWF= 1796 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 10:34:31 2023.